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Author |
Shan, L.; Punniyakoti, S.; Van Bael, M.J.; Temst, K.; Van Bael, M.K.; Ke, X.; Bals, S.; Van Tendeloo, G.; D'Olieslaeger, M.; Wagner, P.; Haenen, K.; Boyen, H.G.; |
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Title |
Homopolymers as nanocarriers for the loading of block copolymer micelles with metal salts : a facile way to large-scale ordered arrays of transition-metal nanoparticles |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
2 |
Issue |
4 |
Pages |
701-707 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A new and facile approach is presented for generating quasi-regular patterns of transition metal-based nanoparticles on flat substrates exploiting polystyrene-block-poly2vinyl pyridine (PS-b-P2VP) micelles as intermediate templates. Direct loading of such micellar nanoreactors by polar transition metal salts in solution usually results in nanoparticle ensembles exhibiting only short range order accompanied by broad distributions of particle size and inter-particle distance. Here, we demonstrate that the use of P2VP homopolymers of appropriate length as molecular carriers to transport precursor salts into the micellar cores can significantly increase the degree of lateral order within the final nanoparticle arrays combined with a decrease in spreading in particle size. Thus, a significantly extended range of materials is now available which can be exploited to study fundamental properties at the transition from clusters to solids by means of well-organized, well-separated, size-selected metal and metal oxide nanostructures. |
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Wos |
000329069900015 |
Publication Date |
2013-11-12 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN  |
2050-7526;2050-7534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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Notes |
FWO projects G.0456.12; 50 G.0346.09N; Methusalem project "NANO |
Approved |
Most recent IF: 5.256; 2014 IF: 4.696 |
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Call Number |
UA @ lucian @ c:irua:113734 |
Serial |
1489 |
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Author |
Muguerra, H.; Pescheux, A.-C.; Meledin, A.; Van Tendeloo, G.; Soubeyroux, J.-L. |
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Title |
A La2−xGdxZr2O7layer deposited by chemical solution: a promising seed layer for the fabrication of high Jcand low cost coated conductors |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
3 |
Issue |
3 |
Pages |
11766-11772 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We deposited La2-xGdxZr2O7 seed layers by a chemical solution method on a Ni-5%W substrate to study the influence of these layers on the growth process of a 60 nm-thick La2Zr2O7 layer. We measured the performances of these new buffer layers integrated in a coated conductor with a 300 nm-thick Y0.5Gd0.5Ba2Cu3O7-x layer. For the seed layers{,} we considered two different gadolinium contents (x = 0.2 and x = 0.8) and three different thicknesses for these compositions (20 nm{,} 40 nm{,} and 60 nm). The most promising buffer layer stacks are those with 20 nm of the La1.8Gd0.2Zr2O7 layer or La1.2Gd0.8Zr2O7. Indeed the La2-xGdxZr2O7/La2Zr2O7 films are highly textured{,} similar to a 100 nm-thick La2Zr2O7 layer{,} but their roughness is four times lower. Moreover they contain less and smaller pores in the seed layer than a pure La2Zr2O7 layer. The surface of La2Zr2O7 is also homogenous and crystalline with an orientation deviation from the ideal ?011? (100) direction below 10[degree]. With the 20 nm La2-xGdxZr2O7 seed layers we obtain in the coated conductors an efficiently textured transfer with no gradual degradation from the substrate throughout the superconducting layer. The highest Tc and Jc values are achieved with the La1.8Gd0.2Zr2O7 layer and are{,} respectively{,} 91 K and 1.4 MA cm-2. This trend seems to be due to an improvement of the surface quality of the Ni5%W substrate by the addition of a thin seed layer. Our results offer the potential of the La2-xGdxZr2O7 seed layers as promising alternatives for the classic Ni-5%W/LZO/CeO2/YBCO architectures. |
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Wos |
000364826000024 |
Publication Date |
2015-10-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526;2050-7534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
4 |
Open Access |
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Notes |
This work was performed within the framework of the EUROTAPES project (FP7-NMP.2011.2.2-1 Grant no. 280438), funded by the European Union. The authors also thank L. Porcar and P. Chometon for superconducting transition temperature and critical current density measurements and P. Odier for fruitful discussion. |
Approved |
Most recent IF: 5.256; 2015 IF: 4.696 |
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Call Number |
c:irua:130181 |
Serial |
3968 |
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Author |
Vasiliev, R.B.; Babynina, A.V.; Maslova, O.A.; Rumyantseva, M.N.; Ryabova, L.I.; Dobrovolsky, A.A.; Drozdov, K.A.; Khokhlov, D.R.; Abakumov, A.M.; Gaskov, A.M. |
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Title |
Photoconductivity of nanocrystalline SnO2 sensitized with colloidal CdSe quantum dots |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
1 |
Issue |
5 |
Pages |
1005-1010 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A highly reproducible photoresponse is observed in nanocrystalline SnO2 thick films sensitized with CdSe quantum dots. The effect of the SnO2 matrix microstructure on the photoconductivity kinetics and photoresponse amplitude is demonstrated. The photoresponse of the sensitized SnO2 thick films reaches more than two orders of magnitude under illumination with the wavelength of the excitonic transition of the quantum dots. Long-term photoconductivity kinetics and photoresponse dependence on illumination intensity reveal power-law behavior inherent to the disordered nature of SnO2. The photoconductivity of the samples rises with the coarsening of the granular structure of the SnO2 matrix. At the saturation region, the photoresponse amplitude remains stable under 10(4) pulses of illumination switching, demonstrating a remarkably high stability. |
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Wos |
000314803600016 |
Publication Date |
2012-11-14 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526;2050-7534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
13 |
Open Access |
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Notes |
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Approved |
Most recent IF: 5.256; 2013 IF: NA |
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Call Number |
UA @ lucian @ c:irua:107705 |
Serial |
2610 |
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Author |
Spreitzer, M.; Egoavil, R.; Verbeeck, J.; Blank, D.H.A.; Rijnders, G. |
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Title |
Pulsed laser deposition of SrTiO3 on a H-terminated Si substrate |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
1 |
Issue |
34 |
Pages |
5216-5222 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Interfacing oxides with silicon is a long-standing problem related to the integration of multifunctional oxides with semiconductor devices and the replacement of SiO2 with high-k gate oxides. In our study, pulsed laser deposition was used to prepare a SrTiO3 (STO) thin film on a H-terminated Si substrate. The main purpose of our work was to verify the ability of H-termination against the oxidation of Si during the PLD process and to analyze the resulting interfaces. In the first part of the study, the STO was deposited directly on the Si, leading to the formation of a preferentially textured STO film with a (100) orientation. In the second part, SrO was used as a buffer layer, which enabled the partial epitaxial growth of STO with STO(110)parallel to Si(100) and STO[001]parallel to Si[001]. The change in the growth direction induced by the application of a SrO buffer was governed by the formation of a SrO(111) intermediate layer and subsequently by the minimization of the lattice misfit between the STO and the SrO. Under the investigated conditions, approximately 10 nm thick interfacial layers formed between the STO and the Si due to reactions between the deposited material and the underlying H-terminated Si. In the case of direct STO deposition, SiOx formed at the interface with the silicon, while in the case when SrO was used as a buffer, strontium silicate grew directly on the silicon, which improves the growth quality of the uppermost STO. |
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Wos |
000322911900005 |
Publication Date |
2013-07-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526;2050-7534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
23 |
Open Access |
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Notes |
Ifox; Esteem2; Vortex; Countatoms; esteem2jra3 ECASJO; |
Approved |
Most recent IF: 5.256; 2013 IF: NA |
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Call Number |
UA @ lucian @ c:irua:110798UA @ admin @ c:irua:110798 |
Serial |
2739 |
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Author |
Struzzi, C.; Erbahar, D.; Scardamaglia, M.; Amati, M.; Gregoratti, L.; Lagos; Van Tendeloo, G.; Snyders, R.; Ewels, C.; Bittencourt, C. |
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Title |
Selective decoration of isolated carbon nanotubes by potassium evaporation : scanning photoemission microscopy and density functional theory |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
3 |
Issue |
3 |
Pages |
2518-2527 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Site selective doping of aligned carbon nanostructures represents a promising approach for their implementation in actual devices. In the present work we report on alkali metals decoration on low density vertically aligned carbon nanotubes, disclosing the possibility of engineering site selective depositions of potassium atoms on the carbon systems. Photoemission measurements were combined with microscopy demonstrating the effective spatial control of alkali deposition. The changes of electronic structures of locally doped carbon regions were studied by exploiting the ability of the scanning photoemission microscopy technique. From the analysis of experimental data supported by theoretical calculations, we show the tuning of the charge transfer from potassium to carbon atoms belonging to neighboring nanotubes or along the same tube structure. |
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Wos |
000350984200011 |
Publication Date |
2014-12-30 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526;2050-7534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 5.256; 2015 IF: 4.696 |
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Call Number |
c:irua:125496 |
Serial |
2963 |
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Author |
Van Eynde, E.; Hu, Z.-Y.; Tytgat, T.; Verbruggen, S.W.; Watte, J.; Van Tendeloo, G.; Van Driessche, I.; Blust, R.; Lenaerts, S. |
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Title |
Diatom silica-titania photocatalysts for air purification by bio-accumulation of different titanium sources |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Environmental science : nano |
Abbreviated Journal |
Environ Sci-Nano |
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Volume |
3 |
Issue |
5 |
Pages |
1052-1061 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
We present a green, biological production route for silica-titania photocatalysts using diatom microalgae. Diatoms are single-celled, eukaryotic microalgae (2-2000 mu m) that self-assemble soluble silicon (Si(OH)(4)) into intricate silica cell walls, called frustules. These diatom frustules are formed under ambient conditions and consist of hydrated silica with specific 3D morphologies and micro-meso or macroporosity. A remarkable characteristic of diatoms is their ability to bioaccumulate soluble titanium from cell culture medium and incorporate them into their nanostructured silica cell wall. Controlled cultivation of the diatom Pinnularia sp. on soluble titanium in a batch process resulted in the biological immobilisation of titanium dioxide in the porous 3D architecture of the frustules. Six different titanium sources are tested. The silica-titania frustules were isolated by treating the harvested Pinnularia cells with nitric acid (65%) or by high temperature treatment. Thermal annealing converted the amorphous titania into crystalline titania. The produced silica-titania material is evaluated towards photocatalytic activity for acetaldehyde (C2H4O) abatement. Frustules cultivated with TiBaldH showed the highest photocatalytic performance. Comparison of the photocatalytic activity with P25 reveals that P25 has a 4 fold higher photocatalytic activity, but when photocatalytic activity is normalized for titania content, the frustules show double activity. Further material characterization (morphology, crystallinity, surface area and elemental distribution) of the TiBaldH silica-titania frustules provides additional insight into their structure-activity relationship. These natural biosilicatitania materials have excellent properties for photocatalytic purposes, including high surface area (108 m(2) g(-1)) and good porosity, and show reliable immobilization of TiO2 in the ordered structure of the diatom frustule. |
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Publisher |
Royal Society of Chemistry |
Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000385257900011 |
Publication Date |
2016-07-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2051-8153; 2051-8161 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.047 |
Times cited |
7 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 6.047 |
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Call Number |
UA @ lucian @ c:irua:144751 |
Serial |
4644 |
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Author |
Wang, C.; Xin, X.; Shu, M.; Huang, S.; Zhang, Y.; Li, X. |
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Title |
Scalable synthesis of one-dimensional Na2Li2Ti6O14 nanofibers as ultrahigh rate capability anodes for lithium-ion batteries |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Inorganic Chemistry Frontiers |
Abbreviated Journal |
Inorg Chem Front |
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Volume |
6 |
Issue |
3 |
Pages |
646-653 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Carbon anode materials for Li-ion batteries have been operated close to their theoretical rate and cycle limits. Therefore, titanium-based materials have attracted great attention due to their high stability. Here, Na2Li2Ti6O14 nanofibers as anode materials were prepared through a controlled electrospinning method. The Na2Li2Ti6O14 nanofibers presented superior electrochemical performance with high rate capability and long cycle life and can be regarded as a competitive anode candidate for advanced Li-ion batteries. One-dimensional (1D) Na2Li2Ti6O14 nanofibers are able to deliver a capacity of 128.5 mA h g(-1) at 0.5C, and demonstrate superior high-rate charge-discharge capability and cycling stability (the reversible charge capacity is 77.8 mA h g(-1) with a capacity retention of 99.45% at the rate of 10C after 800 cycles). The 1D structure is considered to contribute remarkably to increased rate capability and stability. This simple and scalable method indicates that the Na2Li2Ti6O14 nanofibers have a practical application potential for high performance lithium-ion batteries. |
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Place of Publication |
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Wos |
000461092500027 |
Publication Date |
2018-11-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2052-1553 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.036 |
Times cited |
3 |
Open Access |
Not_Open_Access |
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Notes |
; The authors acknowledge financial support from the National Natural Science Foundation of China (21571110), Natural Science Foundation of Zhejiang Province (LY18B010003), and the Ningbo Key Innovation Team (2014B81005), and sponsorship by the K.C. Wong Magna Fund in Ningbo University. ; |
Approved |
Most recent IF: 4.036 |
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Call Number |
UA @ admin @ c:irua:158566 |
Serial |
5258 |
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Author |
Poppe, R.; Vandemeulebroucke, D.; Neder, R.B.; Hadermann, J. |
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Title |
Quantitative analysis of diffuse electron scattering in the lithium-ion battery cathode material Li1.2Ni0.13Mn0.54Co0.13O2 |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
IUCrJ |
Abbreviated Journal |
Iucrj |
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Volume |
9 |
Issue |
5 |
Pages |
695-704 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
In contrast to perfectly periodic crystals, materials with short-range order produce diffraction patterns that contain both Bragg reflections and diffuse scattering. To understand the influence of short-range order on material properties, current research focuses increasingly on the analysis of diffuse scattering. This article verifies the possibility to refine the short-range order parameters in submicrometre-sized crystals from diffuse scattering in single-crystal electron diffraction data. The approach was demonstrated on Li<sub>1.2</sub>Ni<sub>0.13</sub>Mn<sub>0.54</sub>Co<sub>0.13</sub>O<sub>2</sub>, which is a state-of-the-art cathode material for lithium-ion batteries. The intensity distribution of the 1D diffuse scattering in the electron diffraction patterns of Li<sub>1.2</sub>Ni<sub>0.13</sub>Mn<sub>0.54</sub>Co<sub>0.13</sub>O<sub>2</sub>depends on the number of stacking faults and twins in the crystal. A model of the disorder in Li<sub>1.2</sub>Ni<sub>0.13</sub>Mn<sub>0.54</sub>Co<sub>0.13</sub>O<sub>2</sub>was developed and both the stacking fault probability and the percentage of the different twins in the crystal were refined using an evolutionary algorithm in<italic>DISCUS</italic>. The approach was applied on reciprocal space sections reconstructed from 3D electron diffraction data since they exhibit less dynamical effects compared with in-zone electron diffraction patterns. A good agreement was achieved between the calculated and the experimental intensity distribution of the diffuse scattering. The short-range order parameters in submicrometre-sized crystals can thus successfully be refined from the diffuse scattering in single-crystal electron diffraction data using an evolutionary algorithm in<italic>DISCUS</italic>. |
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Wos |
000852551800018 |
Publication Date |
2022-09-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2052-2525 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
The research leading to these results has received funding from the Research Foundation Flanders, G035619N G040116N ; |
Approved |
Most recent IF: 3.9 |
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Call Number |
EMAT @ emat @c:irua:190647 |
Serial |
7105 |
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Author |
Van Aert, S.; De Backer, A.; Martinez, G.T.; den Dekker, A.J.; Van Dyck, D.; Bals, S.; Van Tendeloo, G. |
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Title |
Advanced electron crystallography through model-based imaging |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
IUCrJ |
Abbreviated Journal |
Iucrj |
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Volume |
3 |
Issue |
3 |
Pages |
71-83 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab; Engineering Management (ENM) |
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Abstract |
The increasing need for precise determination of the atomic arrangement of non-periodic structures in materials design and the control of nanostructures explains the growing interest in quantitative transmission electron microscopy. The aim is to extract precise and accurate numbers for unknown structure parameters including atomic positions, chemical concentrations and atomic numbers. For this purpose, statistical parameter estimation theory has been shown to provide reliable results. In this theory, observations are considered purely as data planes, from which structure parameters have to be determined using a parametric model describing the images. As such, the positions of atom columns can be measured with a precision of the order of a few picometres, even though the resolution of the electron microscope is still one or two orders of magnitude larger. Moreover, small differences in average atomic number, which cannot be distinguished visually, can be quantified using high-angle annular dark-field scanning transmission electron microscopy images. In addition, this theory allows one to measure compositional changes at interfaces, to count atoms with single-atom sensitivity, and to reconstruct atomic structures in three dimensions. This feature article brings the reader up to date, summarizing the underlying theory and highlighting some of the recent applications of quantitative model-based transmisson electron microscopy. |
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Place of Publication |
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Wos |
000368590900010 |
Publication Date |
2015-11-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2052-2525; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.793 |
Times cited |
30 |
Open Access |
OpenAccess |
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| |
Notes |
The authors gratefully acknowledge the Research Foundation Flanders (FWO, Belgium) for funding and for a PhD grant to ADB. The research leading to these results has received funding from the European Union 7th Framework Program (FP7/20072013) under grant agreement No. 312483 (ESTEEM2). SB and GVT acknowledge the European Research Council under the 7th Framework Program (FP7), ERC grant No. 335078 – COLOURATOMS and ERC grant No. 246791 – COUNTATOMS.; esteem2jra2; ECASSara; (ROMEO:green; preprint:; postprint:can ; pdfversion:can); |
Approved |
Most recent IF: 5.793 |
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| |
Call Number |
c:irua:129589 c:irua:129589 |
Serial |
3965 |
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| Permanent link to this record |
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| |
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Author |
Pinheiro, C.B.; Abakumov, A.M. |
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| |
Title |
Superspace crystallography : a key to the chemistry and properties |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
IUCrJ |
Abbreviated Journal |
Iucrj |
|
| |
Volume |
2 |
Issue |
2 |
Pages |
137-154 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
An overview is given of the recent advances in the field of modulated molecular and inorganic crystals with an emphasis on the links between incommensurability, intermolecular and interatomic interactions and, wherever possible, the properties of the materials. The importance of detailed knowledge on the modulated structure for understanding the crystal chemistry and the functional properties of modulated phases is shown using selected examples of incommensurate modulations in organic molecular compounds and inorganic complex oxides. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Int union crystallography |
Place of Publication |
Chester |
Editor |
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| |
Language |
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Wos |
000356865900016 |
Publication Date |
2014-12-17 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
2052-2525; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
5.793 |
Times cited |
15 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 5.793; 2015 IF: NA |
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| |
Call Number |
c:irua:127058 |
Serial |
3382 |
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| Permanent link to this record |
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Author |
Ata, I.; Ben Dkhil, S.; Pfannmoeller, M.; Bals, S.; Duche, D.; Simon, J.-J.; Koganezawa, T.; Yoshimoto, N.; Videlot-Ackermann, C.; Margeat, O.; Ackermann, J.; Baeuerle, P. |
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| |
Title |
The influence of branched alkyl side chains in A-D-A oligothiophenes on the photovoltaic performance and morphology of solution-processed bulk-heterojunction solar cells |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Organic chemistry frontiers : an international journal of organic chemistry |
Abbreviated Journal |
Org Chem Front |
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| |
Volume |
4 |
Issue |
4 |
Pages |
1561-1573 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Besides providing sufficient solubility, branched alkyl chains also affect the film-forming and packing properties of organic semiconductors. In order to avoid steric hindrance as it is present in wide-spread alkyl chains comprising a branching point position at the C2-position, i.e., 2-ethylhexyl, the branching point can be moved away from the pi-conjugated backbone. In this report, we study the influence of the modification of the branching point position from the C2-position in 2-hexyldecylamine (1) to the C4-position in 4-hexyldecylamine (2) connected to the central dithieno[3,2-b: 2', 3'-d] pyrrole (DTP) moiety in a well-studied A-D-A oligothiophene on the optoelectronic properties and photovoltaic performance in solution- processed bulk heterojunction solar cells (BHJSCs) with [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) as the acceptor material. Post-treatment of the photoactive layers is performed via solvent vapor annealing (SVA) in order to improve the film microstructure of the bulk heterojunction. The time evolution of nanoscale morphological changes is followed by combining scanning transmission electron microscopy with low-energy-loss spectroscopic imaging (STEM-SI), solid-state absorption spectroscopy, and two-dimensional grazing incidence X-ray diffraction (2D-GIXRD). Our results show an improvement of the photovoltaic performance that is dependent on the branching point position in the donor oligomer. Optical spacers are utilized to increase light absorption inside the co-oligomer 2-based BHJSCs leading to increased power conversion efficiencies (PCEs) of 8.2% when compared to the corresponding co-oligomer 1-based devices. A STEM-SI analysis of the respective device cross-sections of active layers containing 1 and 2 as donor materials indeed reveals significant differences in their respective active layer morphologies. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
RSC Publishing |
Place of Publication |
London |
Editor |
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Language |
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Wos |
000406374800013 |
Publication Date |
2017-05-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
2052-4129 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.955 |
Times cited |
24 |
Open Access |
OpenAccess |
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| |
Notes |
; We acknowledge financial support by the European Commission under the project “SUNFLOWER” (FP7-ICT-2011-7, grant number: 287594) and S.B. acknowledges the ERC Starting Grant Colouratoms (335078). ; |
Approved |
Most recent IF: 4.955 |
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| |
Call Number |
UA @ lucian @ c:irua:145176UA @ admin @ c:irua:145176 |
Serial |
4727 |
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| Permanent link to this record |
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Author |
Callaert, C.; Bercx, M.; Lamoen, D.; Hadermann, J. |
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| |
Title |
Interstitial defects in the van der Waals gap of Bi2Se3 |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online) |
Abbreviated Journal |
Acta Crystallogr B |
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| |
Volume |
75 |
Issue |
4 |
Pages |
717-732 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Bi<sub>2</sub>Se<sub>3</sub>is a thermoelectric material and a topological insulator. It is slightly conducting in its bulk due to the presence of defects and by controlling the defects different physical properties can be fine tuned. However, studies of the defects in this material are often contradicting or inconclusive. Here, the defect structure of Bi<sub>2</sub>Se<sub>3</sub>is studied with a combination of techniques: high-resolution scanning transmission electron microscopy (HR-STEM), high-resolution energy-dispersive X-ray (HR-EDX) spectroscopy, precession electron diffraction tomography (PEDT), X-ray diffraction (XRD) and first-principles calculations using density functional theory (DFT). Based on these results, not only the observed defects are discussed, but also the discrepancies in results or possibilities across the techniques. STEM and EDX revealed interstitial defects with mainly Bi character in an octahedral coordination in the van der Waals gap, independent of the applied sample preparation method (focused ion beam milling or cryo-crushing). The inherent character of these defects is supported by their observation in the structure refinement of the EDT data. Moreover, the occupancy probability of the defects determined by EDT is inversely proportional to their corresponding DFT calculated formation energies. STEM also showed the migration of some atoms across and along the van der Waals gap. The kinetic barriers calculated using DFT suggest that some paths are possible at room temperature, while others are most probably beam induced. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000480512600024 |
Publication Date |
2019-08-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2052-5206 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.032 |
Times cited |
|
Open Access |
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Notes |
University of Antwerp, 31445 ; Acknowledgements We thank Artem M. Abakumov for providing the original Bi2Se3 sample and are also very grateful to Christophe Vandevelde for trying repeatedly to get good single crystal X-ray diffraction data out of each of our failed attempts at making an undeformed single crystal. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 2.032 |
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| |
Call Number |
EMAT @ emat @c:irua:161847 |
Serial |
5295 |
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| Permanent link to this record |
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Author |
Missen, O.P.; Mills, S.J.; Canossa, S.; Hadermann, J.; Nenert, G.; Weil, M.; Libowitzky, E.; Housley, R.M.; Artner, W.; Kampf, A.R.; Rumsey, M.S.; Spratt, J.; Momma, K.; Dunstan, M.A. |
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Title |
Polytypism in mcalpineite : a study of natural and synthetic Cu₃TeO₆ |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online) |
Abbreviated Journal |
Acta Crystallogr B |
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| |
Volume |
78 |
Issue |
1 |
Pages |
|
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Synthetic and naturally occurring forms of tricopper orthotellurate, (Cu3TeO6)-Te-II-O-IV (the mineral mcalpineite) have been investigated by 3D electron diffraction (3D ED), X-ray powder diffraction (XRPD), Raman and infrared (IR) spectroscopic measurements. As a result of the diffraction analyses, (Cu3TeO6)-Te-II-O-IV is shown to occur in two polytypes. The higher-symmetric (Cu3TeO6)-Te-II-O-IV-1C polytype is cubic, space group 1a (3) over bar, with a = 9.537 (1) angstrom and V = 867.4 (3) angstrom(3) as reported in previous studies. The 1C polytype is a well characterized structure consisting of alternating layers of (CuO6)-O-II octahedra and both (CuO6)-O-II and (TeO6)-O-VI octahedra in a patchwork arrangement. The structure of the lower-symmetric orthorhombic (Cu3TeO6)-Te-II-O-IV-2O polytype was determined for the first time in this study by 3D ED and verified by Rietveld refinement. The 2O polytype crystallizes in space group Pcca, with a = 9.745 (3) angstrom, b = 9.749 (2) angstrom, c = 9.771 (2) angstrom and V = 928.3 (4) angstrom(3) . High-precision XRPD data were also collected on (Cu3TeO6)-Te-II-O-IV-2O to verify the lower-symmetric structure by performing a Rietveld refinement. The resultant structure is identical to that determined by 3D ED, with unit-cell parameters a = 9.56157 (19) angstrom, b = 9.55853 (11) angstrom, c = 9.62891 (15) angstrom and V = 880.03 (2) angstrom(3) . The lower symmetry of the 2O polytype is a consequence of a different cation ordering arrangement, which involves the movement of every second (CuO6)-O-II and (TeO6)-O-VI octahedral layer by (1/4, 1/4, 0), leading to an offset of (TeO6)-O-VI and (CuO6)-O-II octahedra in every second layer giving an ABAB* stacking arrangement. Syntheses of (Cu3TeO6)-Te-II-O-IV showed that low-temperature (473 K) hydrothermal conditions generally produce the 2O polytype. XRPD measurements in combination with Raman spectroscopic analysis showed that most natural mcalpineite is the orthorhombic 2O polytype. Both XRPD and Raman spectroscopy measurements may be used to differentiate between the two polytypes of (Cu3TeO6)-Te-II-O-IV. In Raman spectroscopy, (Cu3TeO6)-Te-II-O-IV-1C has a single strong band around 730 cm(-1), whereas (Cu3TeO6)-Te-II-O-IV-2O shows a broad double maximum with bands centred around 692 and 742 cm(-1). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000752899700003 |
Publication Date |
2022-01-18 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
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| |
ISSN |
2052-5206 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.9 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 1.9 |
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| |
Call Number |
UA @ admin @ c:irua:186529 |
Serial |
6962 |
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| Permanent link to this record |
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| |
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Author |
Batuk, D.; Batuk, M.; Abakumov, A.M.; Hadermann, J. |
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| |
Title |
Synergy between transmission electron microscopy and powder diffraction : application to modulated structures |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Acta crystallographica: section B: structural science |
Abbreviated Journal |
Acta Crystallogr B |
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| |
Volume |
71 |
Issue |
71 |
Pages |
127-143 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The crystal structure solution of modulated compounds is often very challenging, even using the well established methodology of single-crystal X-ray crystallography. This task becomes even more difficult for materials that cannot be prepared in a single-crystal form, so that only polycrystalline powders are available. This paper illustrates that the combined application of transmission electron microscopy (TEM) and powder diffraction is a possible solution to the problem. Using examples of anion-deficient perovskites modulated by periodic crystallographic shear planes, it is demonstrated what kind of local structural information can be obtained using various TEM techniques and how this information can be implemented in the crystal structure refinement against the powder diffraction data. The following TEM methods are discussed: electron diffraction (selected area electron diffraction, precession electron diffraction), imaging (conventional high-resolution TEM imaging, high-angle annular dark-field and annular bright-field scanning transmission electron microscopy) and state-of-the-art spectroscopic techniques (atomic resolution mapping using energy-dispersive X-ray analysis and electron energy loss spectroscopy). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Copenhagen |
Editor |
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Language |
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Wos |
000352166500002 |
Publication Date |
2015-04-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2052-5206; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.032 |
Times cited |
11 |
Open Access |
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| |
Notes |
Fwo G039211n |
Approved |
Most recent IF: 2.032; 2015 IF: NA |
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Call Number |
c:irua:124411 |
Serial |
3408 |
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| Permanent link to this record |
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Author |
Chen, L.; Elibol, K.; Cai, H.; Jiang, C.; Shi, W.; Chen, C.; Wang, H.S.; Wang, X.; Mu, X.; Li, C.; Watanabe, K.; Taniguchi, T.; Guo, Y.; Meyer, J.C.; Wang, H. |
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Title |
Direct observation of layer-stacking and oriented wrinkles in multilayer hexagonal boron nitride |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
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| |
Volume |
8 |
Issue |
2 |
Pages |
024001 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Hexagonal boron nitride (h-BN) has long been recognized as an ideal substrate for electronic devices due to its dangling-bond-free surface, insulating nature and thermal/chemical stability. These properties of the h-BN multilayer are mainly determined by its lattice structure. Therefore, to analyse the lattice structure and orientation of h-BN crystals becomes important. Here, the stacking order and wrinkles of h-BN are investigated by transmission electron microscopy. It is experimentally confirmed that the layers in the h-BN flakes are arranged in the AA ' stacking. The wrinkles in a form of threefold network throughout the h-BN crystal are oriented along the armchair direction, and their formation mechanism was further explored by molecular dynamics simulations. Our findings provide a deep insight about the microstructure of h-BN and shed light on the structural design/electronic modulations of two-dimensional crystals. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000605937500001 |
Publication Date |
2020-12-16 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.937 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 6.937 |
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Call Number |
UA @ admin @ c:irua:174950 |
Serial |
6723 |
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| Permanent link to this record |
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Author |
Chaves, A.; Covaci, L.; Peeters, F.M.; Milošević, M.V. |
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Title |
Topologically protected moiré exciton at a twist-boundary in a van der Waals heterostructure |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
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| |
Volume |
9 |
Issue |
2 |
Pages |
025012 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
A twin boundary in one of the layers of a twisted van der Waals heterostructure separates regions with near opposite inter-layer twist angles. In a MoS<sub>2</sub>/WSe<sub>2</sub>bilayer, the regions with<inline-formula><tex-math><?CDATA $Rh^h$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>h</mi></msubsup></math><inline-graphic href=“tdmac529dieqn1.gif” type=“simple” /></inline-formula>and<inline-formula><tex-math><?CDATA $Rh^X$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>X</mi></msubsup></math><inline-graphic href=“tdmac529dieqn2.gif” type=“simple” /></inline-formula>stacking registry that defined the sub-lattices of the moiré honeycomb pattern would be mirror-reflected across such a twist boundary. In that case, we demonstrate that topologically protected chiral moiré exciton states are confined at the twist boundary. These are one-dimensional and uni-directional excitons with opposite velocities for excitons composed by electronic states with opposite valley/spin character, enabling intrinsic, guided, and far reaching valley-polarized exciton currents. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000760518100001 |
Publication Date |
2022-04-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
5.5 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek; Conselho Nacional de Desenvolvimento Científico e Tecnológico, PQ ; |
Approved |
Most recent IF: 5.5 |
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| |
Call Number |
CMT @ cmt @c:irua:187124 |
Serial |
7046 |
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| Permanent link to this record |
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Author |
Hofer, C.; Mustonen, K.; Skakalova, V.; Pennycook, T.J. |
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Title |
Picometer-precision few-tilt ptychotomography of 2D materials |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
2D materials |
Abbreviated Journal |
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| |
Volume |
10 |
Issue |
3 |
Pages |
035029-7 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
From ripples to defects, edges and grain boundaries, the 3D atomic structure of 2D materials is critical to their properties. However the damage inflicted by conventional 3D analysis precludes its use with fragile 2D materials, particularly for the analysis of local defects. Here we dramatically increase the potential for precise local 3D atomic structure analysis of 2D materials, with both greatly improved dose efficiency and sensitivity to light elements. We demonstrate light atoms can now be located in complex 2D materials with picometer precision at doses 30 times lower than previously possible. Moreover we demonstrate this using WS2, in which the light atoms are practically invisible to conventional methods at low doses. The key advance is combining the concept of few tilt tomography with highly dose efficient ptychography in scanning transmission electron microscopy. We further demonstrate the method experimentally with the even more challenging and newly discovered 2D CuI, leveraging a new extremely high temporal resolution camera. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
001013151600001 |
Publication Date |
2023-06-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
5.5 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 5.5; 2023 IF: 6.937 |
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| |
Call Number |
UA @ admin @ c:irua:197809 |
Serial |
8915 |
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| Permanent link to this record |
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Author |
Venturi, F.; Calizzi, M.; Bals, S.; Perkisas, T.; Pasquini, L. |
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Title |
Self-assembly of gas-phase synthesized magnesium nanoparticles on room temperature substrates |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Materials research express |
Abbreviated Journal |
Mater Res Express |
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| |
Volume |
2 |
Issue |
2 |
Pages |
015007 |
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| |
Keywords |
A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Magnesium nanoparticles (NPs) with initial size in the 10-50 nmrange were synthesized by inert gas condensation under helium flow and deposited on room temperature substrates. The morphology and crystal structure of the NPs ensemble were investigated as a function of the deposition time by complementary electron microscopy techniques, including high resolution imaging and chemical mapping. With increasing amount of material, strong coarsening phenomena were observed at room temperature: small NPs disappeared while large faceted NPs developed, leading to a 5-fold increase of the average NPs size within a few minutes. The extent of coarsening and the final morphology depended also on the nature of the substrate. Furthermore, large single-crystal NPs were seen to arise from the self-organization of primary NPs units, providing a mechanism for crystal growth. The dynamics of the self-assembly process involves the basic steps of NPs sticking, diffusion on substrate, coordinated rotation and attachment/coalescence. Key features are the surface energy anisotropy, reflected by the faceted shape of the NPs, and the low melting point of the material. The observed phenomena have strong implications in relation to the synthesis and stability of nanostructures based on Mg or other elements with similar features. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
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| |
Language |
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Wos |
000369978500007 |
Publication Date |
2014-12-31 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2053-1591 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.068 |
Times cited |
14 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; Financial support by COST Action MP1103 'Nanostructured Materials for Solid-State Hydrogen Storage' is gratefully acknowledged. ; |
Approved |
Most recent IF: 1.068; 2015 IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:132275 |
Serial |
4240 |
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| Permanent link to this record |
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Author |
Lobato Hoyos, I.P.; van Dyck, D. |
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| |
Title |
An accurate parameterization for scattering factors, electron densities and electrostatic potentials for neutral atoms that obey all physical constraints |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Acta crystallographica: section A: foundations of crystallography |
Abbreviated Journal |
Acta Crystallogr A |
|
| |
Volume |
70 |
Issue |
6 |
Pages |
636-649 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab |
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| |
Abstract |
An efficient procedure and computer program are outlined for fitting numerical X-ray and electron scattering factors with the correct inclusion of all physical constraints. The numerical electron scattering factors have been parameterized using five analytic non-relativistic hydrogen electron scattering factors as basis functions for 103 neutral atoms of the periodic table. The inclusion of the correct physical constraints in the electron scattering factor and its derived quantities allows the use of the new parameterization in different fields. In terms of quality of the fit, the proposed parameterization of the electron scattering factor is one order of magnitude better than the previous analytic fittings. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Copenhagen |
Editor |
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| |
Language |
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Wos |
000344599300012 |
Publication Date |
2014-10-16 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2053-2733; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
5.725 |
Times cited |
19 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 5.725; 2014 IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:122103 |
Serial |
93 |
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| Permanent link to this record |
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Author |
Vervaet, B.A.; Nast, C.C.; Jayasumana, C.; Schreurs, G.; Roels, F.; Herath, C.; Kojc, N.; Samaee, V.; Rodrigo, S.; Gowrishankar, R. |
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| |
Title |
Chronic interstitial nephritis in agricultural communities : a toxin-induced proximal tubular nephropathy |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
European Medical Journal : Nephrology |
Abbreviated Journal |
|
|
| |
Volume |
8 |
Issue |
1 |
Pages |
40-42 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Pathophysiology |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2053-4248 |
ISBN |
|
Additional Links |
UA library record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:180862 |
Serial |
6858 |
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| Permanent link to this record |
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| |
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Author |
Joao, S.M.; Andelkovic, M.; Covaci, L.; Rappoport, T.G.; Lopes, J.M.V.P.; Ferreira, A. |
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Title |
KITE : high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Royal Society Open Science |
Abbreviated Journal |
Roy Soc Open Sci |
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| |
Volume |
7 |
Issue |
2 |
Pages |
191809-191832 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals (N similar to 10(10)). KITE's core is written in C++, with a versatile Python-based interface, and is fully optimized for shared memory multi-node CPU architectures, thus scalable, efficient and fast. At the core of KITE is a seamless spectral expansion of lattice Green's functions, which enables large-scale calculations of generic target functions with uniform convergence and fine control over energy resolution. Several functionalities are demonstrated, ranging from simulations of local density of states and photo-emission spectroscopy of disordered materials to large-scale computations of optical conductivity tensors and real-space wave-packet propagation in the presence of magneto-static fields and spin-orbit coupling. On-the-fly calculations of real-space Green's functions are carried out with an efficient domain decomposition technique, allowing KITE to achieve nearly ideal linear scaling in its multi-threading performance. Crystalline defects and disorder, including vacancies, adsorbates and charged impurity centres, can be easily set up with KITE's intuitive interface, paving the way to user-friendly large-scale quantum simulations of equilibrium and non-equilibrium properties of molecules, disordered crystals and heterostructures subject to a variety of perturbations and external conditions. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000518020200001 |
Publication Date |
2020-02-26 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2054-5703 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.5 |
Times cited |
19 |
Open Access |
OpenAccess |
|
| |
Notes |
; T.G.R. and A.F. acknowledge support from the Newton Fund and the Royal Society through the Newton Advanced Fellowship scheme (ref. no. NA150043). M.A. and L.C. acknowledge support from the Trans2DTMD FlagEra project and the VSC (Flemish Supercomputer Center). A.F. acknowledges support from the Royal Society through a University Research Fellowship (ref. nos. UF130385 and URF-R-191021) and an Enhancement Award (ref. no. RGF-EA-180276). T.G.R. acknowledges the support from the Brazilian agencies CNPq and FAPERJ and COMPETE2020, PORTUGAL2020, FEDER and the Portuguese Foundation for Science and Technology (FCT) through project POCI-01-0145-FEDER-028114. S.M.J. is supported by Fundacao para a Ciencia e Tecnologia (FCT) under the grant no. PD/BD/142798/ 2018. S.M.J. and J.M.V.P.L. acknowledge financial support from the FCT, COMPETE 2020 programme in FEDER component (European Union), through projects POCI-01-0145-FEDER028887 and UID/FIS/04650/2013. S.M.J. and J.M.V.P.L. further acknowledge financial support from FCT through national funds, co-financed by COMPETE-FEDER (grant no. M-ERANET2/0002/2016 -UltraGraf) under the Partnership Agreement PT2020. ; |
Approved |
Most recent IF: 3.5; 2020 IF: 2.243 |
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| |
Call Number |
UA @ admin @ c:irua:167751 |
Serial |
6556 |
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| Permanent link to this record |
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Author |
De Backer, A.; Van Aert, S.; Faes, C.; Arslan Irmak, E.; Nellist, P.D.; Jones, L. |
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| |
Title |
Experimental reconstructions of 3D atomic structures from electron microscopy images using a Bayesian genetic algorithm |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
N P J Computational Materials |
Abbreviated Journal |
npj Comput Mater |
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| |
Volume |
8 |
Issue |
1 |
Pages |
216 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
We introduce a Bayesian genetic algorithm for reconstructing atomic models of monotype crystalline nanoparticles from a single projection using Z-contrast imaging. The number of atoms in a projected atomic column obtained from annular dark field scanning transmission electron microscopy images serves as an input for the initial three-dimensional model. The algorithm minimizes the energy of the structure while utilizing a priori information about the finite precision of the atom-counting results and neighbor-mass relations. The results show promising prospects for obtaining reliable reconstructions of beam-sensitive nanoparticles during dynamical processes from images acquired with sufficiently low incident electron doses. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000866500900001 |
Publication Date |
2022-10-12 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
2057-3960 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
This work was supported by the European Research Council (Grant 770887 PICOMETRICS to S.V.A. and Grant 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0267.18N, G.0502.18N, G.0346.21N) and a postdoctoral grant to A.D.B. L.J. acknowledges Science Foundation Ireland (SFI – grant number URF/RI/191637), the Royal Society, and the AMBER Centre. The authors acknowledge Aakash Varambhia for his assistance and expertise with the experimental recording and use of characterization facilities within the David Cockayne Centre for Electron Microscopy, Department of Materials, University of Oxford, and in particular the EPSRC (EP/K040375/1 South of England Analytical Electron Microscope).; esteem3reported; esteem3JRA |
Approved |
Most recent IF: NA |
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| |
Call Number |
EMAT @ emat @c:irua:191398 |
Serial |
7114 |
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| Permanent link to this record |
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| |
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Author |
Lobato, I.; Friedrich, T.; Van Aert, S. |
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| |
Title |
Deep convolutional neural networks to restore single-shot electron microscopy images |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
npj Computational Materials |
Abbreviated Journal |
npj Comput Mater |
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| |
Volume |
10 |
Issue |
1 |
Pages |
10 |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
Advanced electron microscopy techniques, including scanning electron microscopes (SEM), scanning transmission electron microscopes (STEM), and transmission electron microscopes (TEM), have revolutionized imaging capabilities. However, achieving high-quality experimental images remains a challenge due to various distortions stemming from the instrumentation and external factors. These distortions, introduced at different stages of imaging, hinder the extraction of reliable quantitative insights. In this paper, we will discuss the main sources of distortion in TEM and S(T)EM images, develop models to describe them, and propose a method to correct these distortions using a convolutional neural network. We validate the effectiveness of our method on a range of simulated and experimental images, demonstrating its ability to significantly enhance the signal-to-noise ratio. This improvement leads to a more reliable extraction of quantitative structural information from the images. In summary, our findings offer a robust framework to enhance the quality of electron microscopy images, which in turn supports progress in structural analysis and quantification in materials science and biology. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001138183000001 |
Publication Date |
2024-01-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2057-3960 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
This work was supported by the European Research Council (Grant 770887 PICOMETRICS to S.V.A.). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G034621N, G0A7723N and EOS 40007495). S.V.A. acknowledges funding from the University of Antwerp Research Fund (BOF). The authors thank Lukas Grünewald for data acquisition and support for Fig. 7. |
Approved |
Most recent IF: NA |
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| |
Call Number |
EMAT @ emat @c:irua:202714 |
Serial |
8994 |
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| Permanent link to this record |
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Author |
Perez, A.J.; Jacquet, Q.; Batuk, D.; Iadecola, A.; Saubanere, M.; Rousse, G.; Larcher, D.; Vezin, H.; Doublet, M.-L.; Tarascon, J.-M. |
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Title |
Approaching the limits of cationic and anionic electrochemical activity with the Li-rich layered rocksalt Li3IrO4 |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Nature energy |
Abbreviated Journal |
Nat Energy |
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| |
Volume |
2 |
Issue |
12 |
Pages |
954-962 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The Li-rich rocksalt oxides Li2MO3 (M = 3d/4d/5d transition metal) are promising positive-electrode materials for Li-ion batteries, displaying capacities exceeding 300 mAh g(-1) thanks to the participation of the oxygen non-bonding O(2p) orbitals in the redox process. Understanding the oxygen redox limitations and the role of the O/M ratio is therefore crucial for the rational design of materials with improved electrochemical performances. Here we push oxygen redox to its limits with the discovery of a Li3IrO4 compound (O/M = 4) that can reversibly take up and release 3.5 electrons per Ir and possesses the highest capacity ever reported for any positive insertion electrode. By quantitatively monitoring the oxidation process, we demonstrate the material's instability against O-2 release on removal of all Li. Our results show that the O/M parameter delineates the boundary between the material's maximum capacity and its stability, hence providing valuable insights for further development of high-capacity materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000430218300001 |
Publication Date |
2017-12-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
2058-7546 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
55 |
Open Access |
Not_Open_Access |
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| |
Notes |
; We thank P. Pearce for providing the beta-Li<INF>2</INF>IrO<INF>3</INF> and L. Lemarquis for helping in the DEMS experiment. We are particularly grateful to S. Belin, V. Briois and L. Stievano for helpful discussions on XAS analysis and synchrotron SOLEIL (France) for providing beamtime at the ROCK beamline (financed by the French National Research Agency (ANR) as part of the 'Investissements d'Avenir' programme, reference: ANR-10-EQPX-45). A.J.P and A. I. acknowledge the GdR C(RS) 2 for the workshop organized on a chemometric approach for XAS data analysis. V. Nassif is acknowledged for her help during neutron diffraction experiments performed at Institut Laue Langevin on D1B. Use of the 11-BM mail service of the APS at Argonne National Laboratory was supported by the US Department of Energy under contract No. DE-AC02-06CH11357 and is gratefully acknowledged. This work has been performed with the support of the European Research Council (ERC) (FP/2014)/ERC Grant- Project 670116 ARPEMA. ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:150926 |
Serial |
4962 |
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| Permanent link to this record |
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Author |
Zheng, Y.-R.; Vernieres, J.; Wang, Z.; Zhang, K.; Hochfilzer, D.; Krempl, K.; Liao, T.-W.; Presel, F.; Altantzis, T.; Fatermans, J.; Scott, S.B.; Secher, N.M.; Moon, C.; Liu, P.; Bals, S.; Van Aert, S.; Cao, A.; Anand, M.; Nørskov, J.K.; Kibsgaard, J.; Chorkendorff, I. |
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Title |
Monitoring oxygen production on mass-selected iridium–tantalum oxide electrocatalysts |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Nature Energy |
Abbreviated Journal |
Nat Energy |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
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| |
Abstract |
Development of low-cost and high-performance oxygen evolution reaction catalysts is key to implementing polymer electrolyte membrane water electrolyzers for hydrogen production. Iridium-based oxides are the state-of-the-art acidic oxygen evolution reactio catalysts but still suffer from inadequate activity and stability, and iridium's scarcity motivates the discovery of catalysts with lower iridium loadings. Here we report a mass-selected iridium-tantalum oxide catalyst prepared by a magnetron-based cluster source with considerably reduced noble-metal loadings beyond a commercial IrO2 catalyst. A sensitive electrochemistry/mass-spectrometry instrument coupled with isotope labelling was employed to investigate the oxygen production rate under dynamic operating conditions to account for the occurrence of side reactions and quantify the number of surface active sites. Iridium-tantalum oxide nanoparticles smaller than 2 nm exhibit a mass activity of 1.2 ± 0.5 kA “g” _“Ir” ^“-1” and a turnover frequency of 2.3 ± 0.9 s-1 at 320 mV overpotential, which are two and four times higher than those of mass-selected IrO2, respectively. Density functional theory calculations reveal that special iridium coordinations and the lowered aqueous decomposition free energy might be responsible for the enhanced performance. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000728458000001 |
Publication Date |
2021-12-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
2058-7546 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
95 |
Open Access |
OpenAccess |
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| |
Notes |
Y.-R.Z. and Z.W acknowledge funding from the Toyota Research Institute. This project has received funding from VILLUM FONDEN (grant no. 9455) and the European Research Council under the European Union’s Horizon 2020 research and innovation programme (grants no. 741860-CLUNATRA, no. 815128−REALNANO and no. 770887−PICOMETRICS). S.B. and S.V.A. acknowledge funding from the Research Foundation Flanders (FWO, G026718N and G050218N). T.A. acknowledges the University of Antwerp Research Fund (BOF). STEM measurements were supported by the European Union's Horizon 2020 Research Infrastructure-Integrating Activities for Advanced Communities under grant agreement No 823717 – ESTEEM3.; sygmaSB |
Approved |
Most recent IF: NA |
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| |
Call Number |
EMAT @ emat @c:irua:184794 |
Serial |
6903 |
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| Permanent link to this record |
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Author |
Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D. |
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Title |
First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
MRS advances |
Abbreviated Journal |
MRS Adv. |
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| |
Volume |
4 |
Issue |
14 |
Pages |
813-820 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Lithium-rich layered oxides such as Li<sub>2</sub>MnO<sub>3</sub>have shown great potential as cathodes in Li-ion batteries, mainly because of their large capacities. However, these materials still suffer from structural degradation as the battery is cycled, reducing the average voltage and capacity of the cell. The voltage fade is believed to be related to the migration of transition metals into the lithium layer, linked to the formation of O-O dimers with a short bond length, which in turn is driven by the presence of oxygen holes due to the participation of oxygen in the redox process. We investigate the formation of O-O dimers for partially charged O1-Li<sub>2</sub>MnO<sub>3</sub>using a first-principles density functional theory approach by calculating the reaction energy and kinetic barriers for dimer formation. Next, we perform similar calculations for partially charged O1-Li<sub>2</sub>IrO<sub>3</sub>, a Li-rich material for which the voltage fade was not observed during cycling. When we compare the stability of the oxygen framework, we conclude that the formation of O-O dimers is both thermodynamically and kinetically viable for O1-Li<sub>0.5</sub>MnO<sub>3</sub>. For O1-Li<sub>0.5</sub>IrO<sub>3</sub>, we observe that the oxygen lattice is much more stable, either returning to its original state when perturbed, or resulting in a structure with an O-O dimer that is much higher in energy. This can be explained by the mixed redox process for Li<sub>2</sub>IrO<sub>3</sub>, which is also shown from the calculated magnetic moments. The lack of O-O dimer formation in O1-Li<sub>0.5</sub>IrO<sub>3</sub>provides valuable insight as to why Li<sub>2</sub>IrO<sub>3</sub>does not demonstrate a voltage fade as the battery is cycled, which can be used to design Li-rich battery cathodes with an improved cycling performance. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000466846700004 |
Publication Date |
2019-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
2059-8521 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
3 |
Open Access |
Not_Open_Access: Available from 22.02.2020
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Notes |
We acknowledge the financial support of FWO-Vlaanderen through project G040116N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: NA |
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| |
Call Number |
EMAT @ emat @UA @ admin @ c:irua:160121 |
Serial |
5179 |
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| Permanent link to this record |
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Author |
Van Loenhout, J.; Flieswasser, T.; Freire Boullosa, L.; De Waele, J.; Van Audenaerde, J.; Marcq, E.; Jacobs, J.; Lin, A.; Lion, E.; Dewitte, H.; Peeters, M.; Dewilde, S.; Lardon, F.; Bogaerts, A.; Deben, C.; Smits, E. |
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Title |
Cold Atmospheric Plasma-Treated PBS Eliminates Immunosuppressive Pancreatic Stellate Cells and Induces Immunogenic Cell Death of Pancreatic Cancer Cells |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Cancers |
Abbreviated Journal |
Cancers |
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| |
Volume |
11 |
Issue |
10 |
Pages |
1597 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Laboratory for Experimental Hematology (LEH); Center for Oncological Research (CORE) |
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Abstract |
Pancreatic ductal adenocarcinoma (PDAC) is one of the most aggressive cancers with a low response to treatment and a five-year survival rate below 5%. The ineffectiveness of treatment is partly because of an immunosuppressive tumor microenvironment, which comprises tumor-supportive pancreatic stellate cells (PSCs). Therefore, new therapeutic strategies are needed to tackle both the immunosuppressive PSC and pancreatic cancer cells (PCCs). Recently, physical cold atmospheric plasma consisting of reactive oxygen and nitrogen species has emerged as a novel treatment option for cancer. In this study, we investigated the cytotoxicity of plasma-treated phosphate-buffered saline (pPBS) using three PSC lines and four PCC lines and examined the immunogenicity of the induced cell death. We observed a decrease in the viability of PSC and PCC after pPBS treatment, with a higher efficacy in the latter. Two PCC lines expressed and released damage-associated molecular patterns characteristic of the induction of immunogenic cell death (ICD). In addition, pPBS-treated PCC were highly phagocytosed by dendritic cells (DCs), resulting in the maturation of DC. This indicates the high potential of pPBS to trigger ICD. In contrast, pPBS induced no ICD in PSC. In general, pPBS treatment of PCCs and PSCs created a more immunostimulatory secretion profile (higher TNF-α and IFN-γ, lower TGF-β) in coculture with DC. Altogether, these data show that plasma treatment via pPBS has the potential to induce ICD in PCCs and to reduce the immunosuppressive tumor microenvironment created by PSCs. Therefore, these data provide a strong experimental basis for further in vivo validation, which might potentially open the way for more successful combination strategies with immunotherapy for PDAC. |
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Wos |
000498826000194 |
Publication Date |
2019-10-19 |
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Edition |
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ISSN |
2072-6694 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
6 |
Open Access |
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Notes |
Universiteit Antwerpen, NA ; Fonds Wetenschappelijk Onderzoek, 11E7719N 1121016N 1S32316N 12S9218N 12E3916N ; Agentschap Innoveren en Ondernemen, 141433 ; Kom op tegen Kanker, NA ; Stichting Tegen Kanker, STK2014-155 ; The authors express their gratitude to Christophe Hermans, Céline Merlin, Hilde Lambrechts, and Hans de Reu for technical assistance; and to VITO for the use of the MSD reader (Mol, Belgium). |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:163328 |
Serial |
5436 |
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Author |
Lin, A.; Razzokov, J.; Verswyvel, H.; Privat-Maldonado, A.; De Backer, J.; Yusupov, M.; Cardenas De La Hoz, E.; Ponsaerts, P.; Smits, E.; Bogaerts, A. |
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Title |
Oxidation of Innate Immune Checkpoint CD47 on Cancer Cells with Non-Thermal Plasma |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Cancers |
Abbreviated Journal |
Cancers |
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Volume |
13 |
Issue |
3 |
Pages |
579 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Laboratory for Experimental Hematology (LEH); Center for Oncological Research (CORE) |
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Abstract |
Non-thermal plasma (NTP) therapy has been emerging as a promising cancer treatment strategy, and recently, its ability to locally induce immunogenic cancer cell death is being unraveled. We hypothesized that the chemical species produced by NTP reduce immunosuppressive surface proteins and checkpoints that are overexpressed on cancerous cells. Here, 3D in vitro tumor models, an in vivo mouse model, and molecular dynamics simulations are used to investigate the effect of NTP on CD47, a key innate immune checkpoint. CD47 is immediately modulated after NTP treatment and simulations reveal the potential oxidized salt-bridges responsible for conformational changes. Umbrella sampling simulations of CD47 with its receptor, signal-regulatory protein alpha (SIRPα), demonstrate that the induced-conformational changes reduce its binding affinity. Taken together, this work provides new insight into fundamental, chemical NTP-cancer cell interaction mechanisms and a previously overlooked advantage of present NTP cancer therapy: reducing immunosuppressive signals on the surface of cancer cells. |
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Wos |
000614960600001 |
Publication Date |
2021-02-02 |
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Series Issue |
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Edition |
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ISSN |
2072-6694 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
We thank Erik Fransen (University of Antwerp; Antwerp, Belgium) for his help and guidance on the statistical analysis. |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:176455 |
Serial |
6709 |
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Author |
Canossa, S.; Graiff, C.; Crocco, D.; Predieri, G. |
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Title |
Water structures and packing efficiency in methylene blue cyanometallate salts |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Crystals |
Abbreviated Journal |
Crystals |
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Volume |
10 |
Issue |
7 |
Pages |
558 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Crystal structure prediction is the holy grail of crystal engineering and is key to its ambition of driving the formation of solids based on the selection of their molecular constituents. However, this noble quest is hampered by the limited predictability of the incorporation of solvent molecules, first and foremost the ubiquitous water. In this context, we herein report the structure of four methylene blue cyanometallate phases, where anions with various shapes and charges influence the packing motif and lead to the formation of differently hydrated structures. Importantly, water molecules are observed to play various roles as isolated fillings, dimers, or an infinite network with up to 13 water molecules per repeating unit. Each crystal structure has been determined by single-crystal X-ray diffraction and evaluated with the aid of Hirshfeld surface analysis, focussing on the role of water molecules and the hierarchy of different classes of interactions in the overall supramolecular landscape of the crystals. Finally, the collected pieces of evidence are matched together to highlight the leading role of MB stacking and to derive an explanation for the observed hydration diversity based on the structural role of water molecules in the crystal architecture. |
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Wos |
000554226900001 |
Publication Date |
2020-07-01 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2073-4352 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.566 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
; The Elettra Synchrotron (CNR Trieste) is gratefully acknowledged for the beamtime allocated at the beamline XRD1 (proposal nr 20175216). S.C. acknowledges the Research Foundation Flanders (FWO) for supporting his research (grant nr. 12ZV120N). ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:171279 |
Serial |
6653 |
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Author |
Das, P.P.; Guzzinati, G.; Coll, C.; Gomez Perez, A.; Nicolopoulos, S.; Estrade, S.; Peiro, F.; Verbeeck, J.; Zompra, A.A.; Galanis, A.S. |
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Title |
Reliable Characterization of Organic & Pharmaceutical Compounds with High Resolution Monochromated EEL Spectroscopy |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Polymers |
Abbreviated Journal |
Polymers-Basel |
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Volume |
12 |
Issue |
7 |
Pages |
1434 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Organic and biological compounds (especially those related to the pharmaceutical industry) have always been of great interest for researchers due to their importance for the development of new drugs to diagnose, cure, treat or prevent disease. As many new API (active pharmaceutical ingredients) and their polymorphs are in nanocrystalline or in amorphous form blended with amorphous polymeric matrix (known as amorphous solid dispersion—ASD), their structural identification and characterization at nm scale with conventional X-Ray/Raman/IR techniques becomes difficult. During any API synthesis/production or in the formulated drug product, impurities must be identified and characterized. Electron energy loss spectroscopy (EELS) at high energy resolution by transmission electron microscope (TEM) is expected to be a promising technique to screen and identify the different (organic) compounds used in a typical pharmaceutical or biological system and to detect any impurities present, if any, during the synthesis or formulation process. In this work, we propose the use of monochromated TEM-EELS, to analyze selected peptides and organic compounds and their polymorphs. In order to validate EELS for fingerprinting (in low loss/optical region) and by further correlation with advanced DFT, simulations were utilized. |
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Wos |
000556786700001 |
Publication Date |
2020-06-27 |
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Edition |
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ISSN |
2073-4360 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.364 |
Times cited |
6 |
Open Access |
OpenAccess |
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Notes |
C.C., F.P., S.E. acknowledges the Spanish government for projects MAT2016-79455-P, Research Network RED2018-102609-T and the FPI (BES-2017-080045) grant of Ministerio de Ciència, Innovación y Universidades. G.G. acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek—Vlaanderen (FWO). P.P.D., A.G.P., S.N. gratefully acknowledge much helpful discussion on EELS study for organic compounds with Dr. Andrey Chuvilin (CIC NANOGUNE, Donostia—San Sebastian, Spain). The authors also acknowledge Raúl Arenal (University de Zaragoza, Spain) for useful discussion on EELS. The authors acknowledge also Ulises Julio Amador Elizondo (Universidad CEU San Pablo, Spain) for kindly provide the aripiprazole and piroxicam samples for EELS study.; EUSMI_TA; |
Approved |
Most recent IF: NA |
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Call Number |
EMAT @ emat @c:irua:170603 |
Serial |
6400 |
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