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Records |
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Author |
Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. |
| |
Title |
Structural and electronic properties of defects at grain boundaries in CuInSe2 |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
19 |
Issue |
19 |
Pages  |
14770-14780 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| |
Abstract |
We report on a first-principles study of the structural and electronic properties of a Sigma3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect
of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at
the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported. |
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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 |
000403327200059 |
Publication Date |
2017-05-12 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
12 |
Open Access |
OpenAccess |
| |
Notes |
We thank B. Schoeters for his assistance running the GBstudio software. We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13. 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 FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 4.123 |
| |
Call Number |
EMAT @ emat @ c:irua:143869 |
Serial |
4577 |
| Permanent link to this record |
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Author |
Batuk, D.; Batuk, M.; Tsirlin, A.A.; Hadermann, J.; Abakumov, A.M. |
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Title |
Trapping of Oxygen Vacancies at Crystallographic Shear Planes in Acceptor-Doped Pb-Based Ferroelectrics |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
| |
Volume |
54 |
Issue |
54 |
Pages |
14787-14790 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
The defect chemistry of the ferroelectric material PbTiO3 after doping with Fe(III) acceptor ions is reported. Using advanced transmission electron microscopy and powder X-ray and neutron diffraction, we demonstrate that even at concentrations as low as circa 1.7% (material composition approximately ABO2.95), the oxygen vacancies are trapped into extended planar defects, specifically crystallographic shear planes. We investigate the evolution of these defects upon doping and unravel their detailed atomic structure using the formalism of superspace crystallography, thus unveiling their role in nonstoichiometry in the Pb-based perovskites. |
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Address |
Chemistry Department, Moscow State University, 119991, Moscow (Russia). artem.abakumov@uantwerpen.be |
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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 |
|
| |
Language |
English |
Wos |
000367723400031 |
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 |
|
Series Issue |
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Edition |
|
| |
ISSN |
1433-7851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
11.994 |
Times cited |
3 |
Open Access |
|
| |
Notes |
A.M.A. is grateful to the Russian Science Foundation (grant 14-13-00680). AT was funded by the Mobilitas grant MTT77 of the ESF and by the Federal Ministry for Education and Research through the Sofja Kovalevskaya Award of Alexander von Humboldt Foundation. |
Approved |
Most recent IF: 11.994; 2015 IF: 11.261 |
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Call Number |
c:irua:131104 |
Serial |
4080 |
| Permanent link to this record |
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Author |
Dubinina, T.; Maklakov, S.; Petrusevich, E.; Borisova, N.E.; Trashin, S.A.; De Wael, K.; Tomilova, L.G. |
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Title |
Photoactive layers for photovoltaics based on near-infrared absorbing aryl-substituted naphthalocyanine complexes : preparation and investigation of properties |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
| |
Volume |
45 |
Issue |
32 |
Pages |
14815-14821 |
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| |
Abstract |
Photoactive layers based on aryl- and aryloxy-substituted naphthalocyanines and conductive polymer poly[2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were prepared using the spin-coating technique and their conductivity was tested in dark and under illumination. For this purpose novel octa-2-naphthoxy-substituted naphthalocyanines were synthesized starting from 6,7-di(2-naphthoxy)naphthalene-2,3-dicarbonitrile. For those novel naphthalocyanine complexes, spectral and electrochemical data were measured and compared with corresponding ones for other aryl-substituted analogues. In comparison to the previously studied naphthalocyanines with alkyl- and phenyl- groups, the formal oxidation and reduction potentials were rather similar. All target complexes demonstrate intense near-infrared absorption at 760-790 nm, which is about 30 nm bathochromically shifted in thin films. The photo-resistive effect was found increasing from composites comprised of naphthoxy- to phenyl-substituted naphthalocyanines. This peculiarity was explained by using optical and atomic force microscopy in terms of different sizes of aggregates formed. The photo-response time for novel composited was approximately 3 s, which is about 20 times faster than measured previously for the films deposited via the drop-casting technique. |
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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 |
000680389800001 |
Publication Date |
2021-07-23 |
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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 |
|
Edition |
|
| |
ISSN |
1144-0546 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| |
Impact Factor |
3.269 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 3.269 |
| |
Call Number |
UA @ admin @ c:irua:179884 |
Serial |
8379 |
| Permanent link to this record |
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Author |
Alvarez-Martin, A.; Newsome, G.A.; Janssens, K. |
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Title |
High-resolution mass spectrometry and nontraditional mass defect analysis of brominated historical pigments |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
| |
Volume |
93 |
Issue |
44 |
Pages |
14851-14858 |
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
| |
Abstract |
The implementation of high-resolution mass spectrometry systems offers new possibilities for the analysis of complex art samples such as historical oil paintings. However, these multicomponent systems generate large and complex data sets that require advanced visualization tools to aid interpretation, especially when no chromatographic separation is performed. In the context of this research, it was crucial to propose a data analysis tool to identify the products generated during the synthesis, drying, and aging of historical pigments. This study reports for the first time a nontraditional mass defect analysis of oil paint samples containing a fugitive brominated-organic pigment, eosin or geranium lake, by using direct infusion electrospray ionization in combination with a high-resolution Orbitrap mass spectrometer. The use of nontraditional Kendrick mass defect plots is presented in this study as a processing and visualization tool to recognize brominated species based on their specific mass defect and isotope pattern. The results demonstrate that this approach could provide valuable molecular compositional information on the degradation pathways of this pigment. We anticipate that mass defect analysis will become highly relevant in future degradation studies of many more historical organic pigments. |
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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 |
000718171600037 |
Publication Date |
2021-10-29 |
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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 |
|
Edition |
|
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ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
6.32 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 6.32 |
| |
Call Number |
UA @ admin @ c:irua:182347 |
Serial |
8038 |
| Permanent link to this record |
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Author |
Jin, L.; Batuk, M.; Kirschner, F.K.K.; Lang, F.; Blundell, S.J.; Hadermann, J.; Hayward, M.A. |
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Title |
Exsolution of SrO during the Topochemical Conversion of LaSr3CoRuO8to the Oxyhydride LaSr3CoRuO4H4 |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
58 |
Issue |
21 |
Pages |
14863-14870 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Reaction of the n = 1 Ruddlesden-Popper oxide LaSr3CoRuO8 with CaH2 yields the oxyhydride phase LaSr3CoRuO4H4 via topochemical anion-exchange. Close inspection of X-ray and neutron powder diffraction data in combination with HAADF-STEM images reveals that nanoparticles of SrO are exsolved from the system during the reaction, with the change in cation stoichiometry accommodated by the inclusion of n > 1 (Co/Ru)nOn+1H2n ‘perovskite’ layers into the Ruddlesden-Popper stacking sequence. This novel pseudo-topochemical process offers a new route for the formation of n > 1 Ruddlesden-Popper structured materials. Magnetization data are consistent with a LaSr3Co1+Ru2+O4H4 (Co1+, d8, S = 1; Ru2+, d6, S = 0) oxidation/spin state combination. Neutron diffraction and μ+SR data show no evidence for long-range magnetic order down to 2 K, suggesting the diamagnetic Ru2+ centers impede the Co-Co magnetic exchange interactions. |
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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 |
000494894400062 |
Publication Date |
2019-11-04 |
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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 |
|
| |
ISSN |
0020-1669 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.857 |
Times cited |
1 |
Open Access |
|
| |
Notes |
We thank P. Manuel for assistance collecting the neutron powder diffraction data. We thank The Leverhulme Trust grant award RPG-2014-366 “Topochemical reduction of 4d and 5d transition metal oxides” for supporting this work. Experiments at the Diamond Light Source were performed as part of the Block Allocation Group award “Oxford Solid State Chemistry BAG to probe composition-structure-property relationships in solids” (EE13284). Investigation by TEM was supported through the FWO grant G035619N. |
Approved |
Most recent IF: 4.857 |
| |
Call Number |
EMAT @ emat @c:irua:164625 |
Serial |
5434 |
| Permanent link to this record |
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Author |
Yang, X.-Y.; Tian, G.; Chen, L.-H.; Li, Y.; Rooke, J.C.; Wei, Y.-X.; Liu, Z.-M.; Deng, Z.; Van Tendeloo, G.; Su, B.-L. |
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Title |
Well-organized zeolite nanocrystal aggregates with interconnected hierarchically micro-meso-macropore systems showing enhanced catalytic performance |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
| |
Volume |
17 |
Issue |
52 |
Pages |
14987-14995 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Preparation and characterization of well-organized zeolitic nanocrystal aggregates with an interconnected hierarchically micromesomacro porous system are described. Amorphous nanoparticles in bimodal aluminosilicates were directly transformed into highly crystalline nanosized zeolites, as well as acting as scaffold template. All pores on three length scales incorporated in one solid body are interconnected with each other. These zeolitic nanocrystal aggregates with hierarchically micromesomacroporous structure were thoroughly characterized. TEM images and 29Si NMR spectra showed that the amorphous phase of the initial material had been completely replaced by nanocrystals to give a micromesomacroporous crystalline zeolitic structure. Catalytic testing demonstrated their superiority due to the highly active sites and the presence of interconnected micromesomacroporosity in the cracking of bulky 1,3,5-triisopropylbenzene (TIPB) compared to traditional zeolite catalysts. This synthesis strategy was extended to prepare various zeolitic nanocrystal aggregates (ZSM-5, Beta, TS-1, etc.) with well-organized hierarchical micromesomacroporous structures. |
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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 |
Weinheim |
Editor |
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Language |
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Wos |
000298547300035 |
Publication Date |
2011-11-23 |
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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 |
0947-6539; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.317 |
Times cited |
61 |
Open Access |
|
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Notes |
|
Approved |
Most recent IF: 5.317; 2011 IF: 5.925 |
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Call Number |
UA @ lucian @ c:irua:96274 |
Serial |
3913 |
| Permanent link to this record |
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Author |
Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B. |
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Title |
Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
15 |
Issue |
36 |
Pages |
15091-15097 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires. |
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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 |
Cambridge |
Editor |
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Language |
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Wos |
000323520600029 |
Publication Date |
2013-07-16 |
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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 |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
3 |
Open Access |
|
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Notes |
; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
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Call Number |
UA @ lucian @ c:irua:110793 |
Serial |
3130 |
| Permanent link to this record |
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Author |
Bafekry, A.; Karbasizadeh, S.; Stampfl, C.; Faraji, M.; Hoat, D.M.; Sarsari, I.A.; Feghhi, S.A.H.; Ghergherehchi, M. |
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Title |
Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers : a first-principles study on their tunable electronic properties via an electric field and mechanical strain |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
28 |
Pages |
15216-15223 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems. |
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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 |
000670553900001 |
Publication Date |
2021-06-16 |
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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 |
|
| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:179827 |
Serial |
7042 |
| Permanent link to this record |
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Author |
Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D. |
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Title |
Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
23 |
Issue |
28 |
Pages |
15319-15328 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration. |
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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 |
000672406800001 |
Publication Date |
2021-06-23 |
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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 |
|
| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:179809 |
Serial |
7027 |
| Permanent link to this record |
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Author |
Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. |
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Title |
First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
22 |
Issue |
27 |
Pages |
15354-15364 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic 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 |
|
Editor |
|
| |
Language |
|
Wos |
000549894000018 |
Publication Date |
2020-06-16 |
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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 |
|
| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
|
| |
Notes |
; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:171235 |
Serial |
6522 |
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Author |
Goris, B.; Guzzinati, G.; Fernández-López, C.; Pérez-Juste, J.; Liz-Marzán, L.M.; Trügler, A.; Hohenester, U.; Verbeeck, J.; Bals, S.; Van Tendeloo, G. |
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Title |
Plasmon mapping in Au@Ag nanocube assemblies |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
118 |
Issue |
28 |
Pages |
15356-15362 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Surface plasmon modes in metallic nanostructures largely determine their optoelectronic properties. Such plasmon modes can be manipulated by changing the morphology of the nanoparticles or by bringing plasmonic nanoparticle building blocks close to each other within organized assemblies. We report the EELS mapping of such plasmon modes in pure Ag nanocubes, Au@Ag coreshell nanocubes, and arrays of Au@Ag nanocubes. We show that these arrays enable the creation of interesting plasmonic structures starting from elementary building blocks. Special attention will be dedicated to the plasmon modes in a triangular array formed by three nanocubes. Because of hybridization, a combination of such nanotriangles is shown to provide an antenna effect, resulting in strong electrical field enhancement at the narrow gap between the nanotriangles. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000339368700031 |
Publication Date |
2014-06-27 |
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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 |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
41 |
Open Access |
OpenAccess |
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Notes |
Fwo; 246791 Countatoms; 278510 Vortex; 335078 Colouratom; 262348 Esmi ECASJO;; ECASSara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
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Call Number |
UA @ lucian @ c:irua:118099UA @ admin @ c:irua:118099 |
Serial |
2644 |
| Permanent link to this record |
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Author |
Li, S.; Sun, J.; Gorbanev, Y.; van’t Veer, K.; Loenders, B.; Yi, Y.; Kenis, T.; Chen, Q.; Bogaerts, A. |
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Title |
Plasma-Assisted Dry Reforming of CH4: How Small Amounts of O2Addition Can Drastically Enhance the Oxygenate Production─Experiments and Insights from Plasma Chemical Kinetics Modeling |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
ACS Sustainable Chemistry & Engineering |
Abbreviated Journal |
ACS Sustainable Chem. Eng. |
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Volume |
11 |
Issue |
42 |
Pages |
15373-15384 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Plasma-based dry reforming of methane (DRM) into
high-value-added oxygenates is an appealing approach to enable
otherwise thermodynamically unfavorable chemical reactions at
ambient pressure and near room temperature. However, it suffers
from coke deposition due to the deep decomposition of CH4. In this
work, we assess the DRM performance upon O2 addition, as well as
varying temperature, CO2/CH4 ratio, discharge power, and gas
residence time, for optimizing oxygenate production. By adding O2,
the main products can be shifted from syngas (CO + H2) toward
oxygenates. Chemical kinetics modeling shows that the improved
oxygenate production is due to the increased concentration of
oxygen-containing radicals, e.g., O, OH, and HO2, formed by electron
impact dissociation [e + O2 → e + O + O/O(1D)] and subsequent
reactions with H atoms. Our study reveals the crucial role of oxygen-coupling in DRM aimed at oxygenates, providing practical
solutions to suppress carbon deposition and at the same time enhance the oxygenates production in plasma-assisted DRM. |
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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 |
001082603900001 |
Publication Date |
2023-10-23 |
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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 |
2168-0485 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.4 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
Fonds Wetenschappelijk Onderzoek, S001619N ; China Scholarship Council, 202006060029 ; National Natural Science Foundation of China, 21975018 ; H2020 European Research Council, 810182 ; |
Approved |
Most recent IF: 8.4; 2023 IF: 5.951 |
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Call Number |
PLASMANT @ plasmant @c:irua:201013 |
Serial |
8966 |
| Permanent link to this record |
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Author |
Vets, C.; Neyts, E.C. |
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Title |
Stabilities of bimetallic nanoparticles for chirality-selective carbon nanotube growth and the effect of carbon interstitials |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
121 |
Issue |
28 |
Pages |
15430-15436 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Bimetallic nanoparticles play a crucial role in various applications. A better understanding of their properties would facilitate these applications and possibly even enable chirality-specific growth of carbon nanotubes (CNTs). We here examine the stabilities of NiFe, NiGa, and FeGa nanoparticles and the effect of carbon dissolved in NiFe nanoparticles through density functional theory (DFT) calculations and Born Oppenheimer molecular dynamics (BOMD) simulations. We establish that nanoparticles with more Fe in the core and more Ga on the surface are more stable and compare these results with well-known properties such as surface energy and atom size. Furthermore, we find that the nanoparticles become more stable with increasing carbon content, both at 0 K and at 700 K. These results provide a basis for further research into the chirality-specific growth of CNT's. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000406355700050 |
Publication Date |
2017-06-23 |
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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 |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
2 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ lucian @ c:irua:145206 |
Serial |
4725 |
| Permanent link to this record |
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Author |
De Jong, M.; Sleegers, N.; Florea, A.; Van Loon, J.; van Nuijs, A.L.N.; Samyn, N.; De Wael, K. |
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Title |
Unraveling the mechanisms behind the complete suppression of cocaine electrochemical signals by chlorpromazine, promethazine, procaine, and dextromethorphan |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
91 |
Issue |
24 |
Pages |
15453-15460 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre; Product development |
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Abstract |
The present work investigates the challenges accompanied by the electrochemical cocaine detection in physiological conditions (pH 7) in the presence of chlorpromazine, promethazine, procaine, and dextromethorphan, frequently used cutting agents in cocaine street samples. The problem translates into the absence of the cocaine oxidation signal (signal suppression) when in a mixture with one of these compounds, leading to false negative results. Although a solution to this problem was provided through earlier experiments of our group, the mechanisms behind the suppression are now fundamentally investigated via electrochemical and liquid chromatography quadrupole-time-of-flight mass spectrometry (LC-QTOF-MS) strategies. The latter was used to confirm the passivation of the electrodes due to their interaction with promethazine and chlorpromazine. Electron transfer mechanisms were further identified via linear sweep voltammetry. Next, adsorption experiments were performed on the graphite screen printed electrodes both with and without potential assistance in order to confirm if the suppression of the cocaine signals is due to passivation induced by the cutting agents or their oxidized products. The proposed strategies allowed us to identify the mechanisms of cocaine suppression for each cutting agent mentioned. Suppression due to procaine and dextromethorphan is caused by fouling of the electrode surface by their oxidized forms, while for chlorpromazine and promethazine the suppression of the cocaine signal is related to the strong adsorption of these (nonoxidized) cutting agents onto the graphite electrode surface. These findings provide fundamental insights in possible suppression and other interfering mechanisms using electrochemistry in general not only in the drug detection sector. |
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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 |
000503910600018 |
Publication Date |
2019-11-14 |
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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 |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
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Open Access |
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Notes |
; The authors acknowledge financial support from IOF-SBO/POC (UAntwerp) and the Fund for Scientific Research (FWO) Flanders, Grant 1S 37658 17N. ; |
Approved |
Most recent IF: 6.32 |
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Call Number |
UA @ admin @ c:irua:165727 |
Serial |
5887 |
| Permanent link to this record |
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Author |
Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. |
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Title |
Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
121 |
Issue |
29 |
Pages |
15687-15695 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000406726200022 |
Publication Date |
2017-06-27 |
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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 |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ lucian @ c:irua:145195 |
Serial |
4715 |
| Permanent link to this record |
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Author |
Arenas-Vivo, A.; Rojas, S.; Ocaña, I.; Torres, A.; Liras, M.; Salles, F.; Arenas-Esteban, D.; Bals, S.; Ávila, D.; Horcajada, P. |
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Title |
Ultrafast reproducible synthesis of a Ag-nanocluster@MOF composite and its superior visible-photocatalytic activity in batch and in continuous flow |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
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Volume |
9 |
Issue |
28 |
Pages |
15704-15713 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The (photo)catalytic properties of metal–organic frameworks (MOFs) can be enhanced by post-synthetic inclusion of metallic species in their porosity. Due to their extraordinarily high surface area and well defined porous structure, MOFs can be used for the stabilization of metal nanoparticles with adjustable size within their porosity. Originally, we present here an optimized ultrafast photoreduction protocol for the<italic>in situ</italic>synthesis of tiny and monodisperse silver nanoclusters (AgNCs) homogeneously supported on a photoactive porous titanium carboxylate MIL-125-NH<sub>2</sub>MOF. The strong metal–framework interaction between –NH<sub>2</sub>and Ag atoms influences the AgNC growth, leading to the surfactant-free efficient catalyst AgNC@MIL-125-NH<sub>2</sub>with improved visible light absorption. The potential use of AgNC@MIL-125-NH<sub>2</sub>was further tested in challenging applications: (i) the photodegradation of the emerging organic contaminants (EOCs) methylene blue (MB-dye) and sulfamethazine (SMT-antibiotic) in water treatment, and (ii) the catalytic hydrogenation of<italic>p</italic>-nitroaniline (4-NA) to<italic>p</italic>-phenylenediamine (PPD) with industrial interest. It is noteworthy that compared with the pristine MIL-125-NH<sub>2</sub>, the composite presents an improved catalytic activity and stability, being able to photodegrade 92% of MB in 60 min and 96% of SMT in 30 min, and transform 100% of 4-NA to PPD in 30 min. Aside from these very good results, this study describes for the first time the use of a MOF in a visible light continuous flow reactor for wastewater treatment. With only 10 mg of AgNC@MIL-125-NH<sub>2</sub>, high SMT removal efficiency over 70% is maintained after >2 h under water flow conditions found in real wastewater treatment plants, signaling a future real application of MOFs in water remediation. |
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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 |
000671839200001 |
Publication Date |
2021-06-21 |
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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 |
2050-7488 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.867 |
Times cited |
18 |
Open Access |
OpenAccess |
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Notes |
Comunidad de Madrid, CAM PEJD-2016/IND-2828 Talento Modality 2, 2017-T2/IND-5149 ; Secretaría de Estado de Investigación, Desarrollo e Innovación, Raphuel project (ENE2016-79608-C2-1-R) Retos Project MAT2017-84385-R ; Ministerio de Ciencia e Innovación, Juan de la Cierva Incorporación Fellowship (grant agreement no. IJC2019-038894-I) MOFSEIDON project (PID2019-104228RB-I00) Ramón y Cajal, Grant Agreements 2014-15039 and 2015-18677 ; Fundación BBVA, IN[17]CBBQUI_0197 ; H2020 European Research Council, ERC Consolidator Grant REALNANO 815128 Grant Agreement no. 731019 (EUSMI) ; sygmaSB; |
Approved |
Most recent IF: 8.867 |
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Call Number |
EMAT @ emat @c:irua:179791 |
Serial |
6802 |
| Permanent link to this record |
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Author |
van der Burgt, J.S.; Geuchies, J.J.; van der Meer, B.; Vanrompay, H.; Zanaga, D.; Zhang, Y.; Albrecht, W.; Petukhov, A.V.; Filion, L.; Bals, S.; Swart, I.; Vanmaekelbergh, D. |
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Title |
Cuboidal supraparticles self-assembled from cubic CsPbBr3 perovskite nanocrystals |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
122 |
Issue |
122 |
Pages |
15706-15712 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Colloidal CsPbBr3 nanocrystals (NCs) have emerged as promising candidates for various opto-electronic applications, such as light-emitting diodes, photodetectors, and solar cells. Here, we report on the self-assembly of cubic NCs from an organic suspension into ordered cuboidal supraparticles (SPs) and their structural and optical properties. Upon increasing the NC concentration or by addition of a nonsolvent, the formation of the SPs occurs homogeneously in the suspension, as monitored by in situ X-ray scattering measurements. The three-dimensional structure of the SPs was resolved through high-angle annular dark-field scanning transmission electron microscopy and electron tomography. The NCs are atomically aligned but not connected. We characterize NC vacancies on superlattice positions both in the bulk and on the surface of the SPs. The occurrence of localized atomic-type NC vacancies-instead of delocalized ones-indicates that NC-NC attractions are important in the assembly, as we verify with Monte Carlo simulations. Even when assembled in SPs, the NCs show bright emission, with a red shift of about 30 meV compared to NCs in suspension. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000439003600071 |
Publication Date |
2018-06-14 |
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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 |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
60 |
Open Access |
OpenAccess |
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Notes |
; The authors thank Dr. Rajeev Dattani and Jacques Gorini from the ID02 beamline of the ESRF for their excellent assistance during the X-ray scattering experiments. We also thank Carlo van Overbeek, P. Tim Prins, and Federico Montanarella for their support during the synchrotron experiments. The authors gratefully acknowledge Prof. Dr. Alfons van Blaaderen for fruitful discussions. D.V. acknowledges funding from NWO-CW TOPPUNT “Superficial superstructures.” J.J.G. acknowledges the joint Debye and ESRF graduate programs for the financial support. H.V. gratefully acknowledges the financial support by the Flemish Fund for Scientific Research (FWO grant 1S32617NN). S.B. acknowledges the financial support from the European Research Council (ERC Starting grant # 335078-COLOURATOMS). Y.Z. acknowledges the financial support from the European Union's Horizon 2020 research and innovation program, under the Marie Sklodowska-Curie grant agreement #665501 through a FWO [PEGASUS]2 Marie Sklodowska-Curie fellowship (12U4917N). W.A. acknowledges the financial support from the European Research Council under the European Unions Seventh Framework Program (FP-2007-2013)/ERC Advanced grant agreement 291667 HierarSACol. ; ecas_Sara |
Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ lucian @ c:irua:153161UA @ admin @ c:irua:153161 |
Serial |
5087 |
| Permanent link to this record |
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Author |
Bafekry, A.; Nguyen, C.; Obeid, M.M.; Ghergherehchi, M. |
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Title |
Modulating the electro-optical properties of doped C₃N monolayers and graphene bilayersviamechanical strain and pressure |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
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Volume |
44 |
Issue |
36 |
Pages |
15785-15792 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we investigated systematically the electronic and optical properties of B doped C3N monolayers as well as B and N doped graphene bilayers (BN-Gr@2L). We found that the doping of B atoms leads to an enlarged band gap of the C3N monolayer and when the dopant concentration reaches 12.5%, an indirect-to-direct band gap switching occurs. In addition, with co-doping of B and N atoms on the graphene monolayer in the hexagonal configuration, an electronic transition from semi-metal to semiconductor occurs. Our optical results for B-C3N show a broad absorption spectrum in a wide visible range starting from 400 nm to 1000 nm with strong absorption intensity, making it a suitable candidate for nanoelectronic and optoelectronic applications. Interestingly, a transition from semi-metal to semiconductor emerges in the graphene monolayer with doping of B and N atoms. Furthermore, our results demonstrate that the in-plane strain and out-of-plane strain (pressure) can modulate the band gap of the BN-Gr@2L. The controllable electronic properties and optical features of the doped graphene bilayer by strain engineering may facilitate their practical performance for various applications in future. |
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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 |
000571972400054 |
Publication Date |
2020-08-18 |
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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 |
1144-0546 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 3.269 |
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Call Number |
UA @ admin @ c:irua:171936 |
Serial |
6561 |
| Permanent link to this record |
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Author |
Nakhaee, M.; Yagmurcukardes, M.; Ketabi, S.A.; Peeters, F.M. |
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Title |
Single-layer structures of a100- and b010-Gallenene : a tight-binding approach |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
21 |
Issue |
28 |
Pages |
15798-15804 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the simplified linear combination of atomic orbitals (LCAO) method in combination with ab initio calculations, we construct a tight-binding (TB) model for two different crystal structures of monolayer gallium: a(100)- and b(010)-Gallenene. The analytical expression for the Hamiltonian and numerical results for the overlap matrix elements between different orbitals of the Ga atoms and for the Slater and Koster (SK) integrals are obtained. We find that the compaction of different structures affects significantly the formation of the orbitals. The results for a(100)-Gallenene can be very well explained with an orthogonal basis set, while for b(010)-Gallenene we have to assume a non-orthogonal basis set in order to construct the TB model. Moreover, the transmission properties of nanoribbons of both monolayers oriented along the AC and ZZ directions are also investigated and it is shown that both AC- and ZZ-b(010)-Gallenene nanoribbons exhibit semiconducting behavior with zero transmission while those of a(100)-Gallenene nanoribbons are metallic. |
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Corporate Author |
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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 |
000476603700057 |
Publication Date |
2019-06-27 |
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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 |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
14 |
Open Access |
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Notes |
; This work is supported by the Methusalem program of the Flemish government and the FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M. Y.). M. N. is partially supported by BFO (Uantwerpen). ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:161881 |
Serial |
5427 |
| Permanent link to this record |
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| |
|
Author |
Gvozdetskyi, V.; Bhaskar, G.; Batuk, M.; Zhao, X.; Wang, R.; Carnahan, S.L.; Hanrahan, M.P.; Ribeiro, R.A.; Canfield, P.C.; Rossini, A.J.; Wang, C.-Z.; Ho, K.-M.; Hadermann, J.; Zaikina, J.V. |
| |
Title |
Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
| |
Volume |
58 |
Issue |
44 |
Pages |
15855-15862 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Two novel lithium nickel boride polymorphs RT-LiNiB and HT-LiNiB with layered crystal structures are reported. This family of compounds was theoretically predicted by using the adaptive genetic algorithm (AGA) and subsequently synthesized via a hydride route with LiH precursor as a lithium source. Being unique among the known ternary transition metal borides, the LiNiB structures feature Li layers alternating with nearly planar [NiB] layers, composed of Ni hexagonal rings centered by B-B pairs. A comprehensive study using a combination of single crystal/synchrotron powder X-ray diffraction data, solid-state 7Li and 11B NMR, scanning transmission electron microscopy, quantum chemistry calculations, and magnetism has shed light on the intrinsic features of these polymorphic compounds. The unique layered structures of LiNiB compounds make them ultimate precursors to further study their exfoliation, paving a way toward two-dimensional transition metal borides, MBenes. |
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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 |
000491219600038 |
Publication Date |
2019-10-28 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
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Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1433-7851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
11.994 |
Times cited |
|
Open Access |
|
| |
Notes |
the Gordon and Betty Moore Foundation’s EPiQS Initiative through Grant GBMF4411. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under contract #DE-AC02-07CH11358. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. |
Approved |
Most recent IF: 11.994 |
| |
Call Number |
EMAT @ emat @c:irua:164752 |
Serial |
5433 |
| Permanent link to this record |
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|
Author |
Xu, X.; Jones, M.A.; Cassidy, S.J.; Manuel, P.; Orlandi, F.; Batuk, M.; Hadermann, J.; Clarke, S.J. |
| |
Title |
Magnetic Ordering in the Layered Cr(II) Oxide Arsenides Sr2CrO2Cr2As2and Ba2CrO2Cr2As2 |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Inorganic Chemistry |
Abbreviated Journal |
Inorg Chem |
| |
Volume |
59 |
Issue |
21 |
Pages |
15898-15912 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Sr2CrO2Cr2As2 and Ba2CrO2Cr2As2 with Cr2+ ions in CrO2 sheets and in CrAs layers crystallize with the Sr2Mn3Sb2O2 structure (space group I4/mmm, Z = 2) and lattice parameters a = 4.00800(2) Å, c = 18.8214(1) Å (Sr2CrO2Cr2As2) and a = 4.05506(2) Å, c = 20.5637(1) Å (Ba2CrO2Cr2As2) at room temperature. Powder neutron diffraction reveals checkerboard-type antiferromagnetic ordering of the Cr2+ ions in the arsenide layers below TN1Sr, of 600(10) K (Sr2CrO2Cr2As2) and TN1Ba 465(5) K (Ba2CrO2Cr2As2) with the moments initially directed perpendicular to the layers in both compounds. Checkerboard-type antiferromagnetic ordering of the Cr2+ ions in the oxide layer below 230(5) K for Ba2CrO2Cr2As2 occurs with these moments also perpendicular to the layers, consistent with the orientation preferences of d4 moments in the two layers. In contrast, below 330(5) K in Sr2CrO2Cr2As2, the oxide layer Cr2+ moments are initially oriented in the CrO2 plane; but on further cooling, these moments rotate to become perpendicular to the CrO2 planes, while the moments in the arsenide layers rotate by 90° with the moments on the two sublattices remaining orthogonal throughout [behavior recently reported independently by Liu et al. [Liu et al. Phys. Rev. B 2018, 98, 134416]]. In Sr2CrO2Cr2As2, electron diffraction and high resolution powder X-ray diffraction data show no evidence for a structural distortion that would allow the two Cr2+ sublattices to couple, but high resolution neutron powder diffraction data suggest a small incommensurability between the magnetic structure and the crystal structure, which may account for the coupling of the two sublattices and the observed spin reorientation. The saturation values of the Cr2+ moments in the CrO2 layers (3.34(1) μB (for Sr2CrO2Cr2As2) and 3.30(1) μB (for Ba2CrO2Cr2As2)) are larger than those in the CrAs layers (2.68(1) μB for Sr2CrO2Cr2As2 and 2.298(8) μB for Ba2CrO2Cr2As2) reflecting greater covalency in the arsenide layers. |
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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 |
000588738100035 |
Publication Date |
2020-11-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0020-1669 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.6 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
We thank the UK EPSRC (EP/M020517/1 and EP/P018874/ 1) and the Leverhulme Trust (RPG-2014-221) for funding and the ISIS pulsed neutron and muon source (RB1610357 and RB1700075) and the Diamond Light Source Ltd. (EE13284 and EE18786) for the award of beam time. We thank Dr. A. Baker and Dr. C. Murray for support on I11. |
Approved |
Most recent IF: 4.6; 2020 IF: 4.857 |
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Call Number |
EMAT @ emat @c:irua:176058 |
Serial |
6704 |
| Permanent link to this record |
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Author |
Kuno, Y.; Tassel, C.; Fujita, K.; Batuk, D.; Abakumov, A.M.; Shitara, K.; Kuwabara, A.; Moriwake, H.; Watabe, D.; Ritter, C.; Brown, C.M.; Yamamoto, T.; Takeiri, F.; Abe, R.; Kobayashi, Y.; Tanaka, K.; Kageyama, H. |
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Title |
ZnTaO2N: Stabilized High-Temperature LiNbO3-type Structure |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| |
Volume |
138 |
Issue |
138 |
Pages |
15950-15955 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
By using a high-pressure reaction, we prepared a new oxynitride ZnTaO2N that crystallizes in a centrosymmetric (R (3) over barc) high-temperature LiNbO3-type structure (HTLN-type). The stabilization of the HTLN-type structure down to low temperatures (at least 20 K) makes it possible to investigate not only the stability of this phase, but also the phase transition to a noncentrosymmetric (R3c) LiNbO3-type structure (LN-type) which is yet to be clarified. Synchrotron and neutron diffraction studies in combination with transmission electron microscopy show that Zn is located at a disordered 12c site instead of 6a, implying an order disorder mechanism of the phase transition. It is found that the dosed d-shell of Zn2+, as well as the high-valent Ta5+ ion, is responsible for the stabilization of the HTLN-type structure, affording a novel quasitriangular ZnO2N coordination. Interestingly, only 3% Zn substitution for MnTaO2N induces a phase transition from LN- to HTLN-type structure, implying the proximity in energy between the two structural types, which is supported by the first-principles calculations. |
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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 |
Washington, D.C. |
Editor |
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Language |
|
Wos |
000389962800032 |
Publication Date |
2016-11-18 |
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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 |
|
Edition |
|
| |
ISSN |
0002-7863 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
13.858 |
Times cited |
13 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 13.858 |
| |
Call Number |
UA @ lucian @ c:irua:140298 |
Serial |
4452 |
| Permanent link to this record |
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Author |
Mai, H.H.; Kaydashev, V.E.; Tikhomirov, V.K.; Janssens, E.; Shestakov, M.V.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Moshchalkov, V.V.; Lievens, P. |
| |
Title |
Nonlinear optical properties of Ag nanoclusters and nanoparticles dispersed in a glass host |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| |
Volume |
118 |
Issue |
29 |
Pages |
15995-16002 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| |
Abstract |
The nonlinear absorption of Ag atomic clusters and nanoparticles dispersed in a transparent oxyfluoride glass host has been studied. The as-prepared glass, containing 0.15 atom % Ag, shows an absorption band in the UV/violet attributed to the presence of amorphous Ag atomic nanoclusters with an average size of 1.2 nm. Upon heat treatment the Ag nanoclusters coalesce into larger nanoparticles that show a surface plasmon absorption band in the visible. Open aperture z-scan experiments using 480 nm nanosecond laser pulses demonstrated nonsaturated and saturated nonlinear absorption with large nonlinear absorption indices for the Ag nanoclusters and nanoparticles, respectively. These properties are promising, e.g., for applications in optical limiting and objects contrast enhancement. |
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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 |
Washington, D.C. |
Editor |
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Language |
|
Wos |
000339540700049 |
Publication Date |
2014-07-01 |
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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 |
|
| |
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.536 |
Times cited |
43 |
Open Access |
|
| |
Notes |
FWO; Methusalem; funding from the European Research Council under the seventh Framework Program (FP7); ERC Grant 246791 COUNTATOMS and the EC project IFOX. |
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
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Call Number |
UA @ lucian @ c:irua:118626 |
Serial |
2353 |
| Permanent link to this record |
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Author |
Tong, Y.; Fu, M.; Bladt, E.; Huang, H.; Richter, A.F.; Wang, K.; Mueller-Buschbaum, P.; Bals, S.; Tamarat, P.; Lounis, B.; Feldmann, J.; Polavarapu, L. |
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Title |
Chemical cutting of perovskite nanowires into single-photon emissive low-aspect-ratio CsPbX3(X = Cl, Br, I) nanorods |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
| |
Volume |
57 |
Issue |
57 |
Pages |
16094-16098 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Post-synthetic shape-transformation processes provide access to colloidal nanocrystal morphologies that are unattainable by direct synthetic routes. Herein, we report our finding about the ligand-induced fragmentation of CsPbBr3 perovskite nanowires (NWs) into low aspect-ratio CsPbX3 (X = Cl, Br and I) nanorods (NRs) during halide ion exchange reaction with PbX2-ligand solution. The shape transformation of NWs-to-NRs resulted in an increase of photoluminescence efficiency owing to a decrease of nonradiative decay rates. Importantly, we found that the perovskite NRs exhibit single photon emission as revealed by photon antibunching measurements, while it is not detected in parent NWs. This work not only reports on the quantum light emission of low aspect ratio perovskite NRs, but also expands our current understanding of shape-dependent optical properties of perovskite nanocrystals. |
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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 |
000452235600024 |
Publication Date |
2018-10-12 |
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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 |
|
Series Issue |
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Edition |
|
| |
ISSN |
1433-7851; 0570-0833 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
11.994 |
Times cited |
70 |
Open Access |
OpenAccess |
| |
Notes |
; This work was supported by the Bavarian State Ministry of Science, Research, and Arts through the grant “Solar Technologies go Hybrid (SolTech)”, by the China Scholarship Council (Y.T. and K.W.), by the Horizon 2020 research and innovation program under the Marie Skodowska-Curie Grant Agreement COMPASS No. 691185 and by LMU Munich's Institutional Strategy LMU excellent (L.P., J.F.). M.F., P.T. and B.L. acknowledge the financial support from the French National Agency for Research, the French Excellence Initiative (Idex Bordeaux, LAPHIA Program) and the Institut Universitaire de France. E.B. and S.B. acknowledge the financial support from the European Research Council Starting Grant # 335078-COLOURATOMS. L.P. thank the EU Infrastructure Project EUSMI (European Union's Horizon 2020, grant No 731019). ; |
Approved |
Most recent IF: 11.994 |
| |
Call Number |
UA @ admin @ c:irua:156246 |
Serial |
5283 |
| Permanent link to this record |
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Author |
Sun, Z.; Madej, E.; Wiktor; Sinev, I.; Fischer, R.A.; Van Tendeloo, G.; Muhler, M.; Schuhmann, W.; Ventosa, E. |
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Title |
One-pot synthesis of carbon-coated nanostructured iron oxide on few-layer graphene for lithium-ion batteries |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
| |
Volume |
21 |
Issue |
21 |
Pages |
16154-16161 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Nanostructure engineering has been demonstrated to improve the electrochemical performance of iron oxide based electrodes in Li-ion batteries (LIBs). However, the synthesis of advanced functional materials often requires multiple steps. Herein, we present a facile one-pot synthesis of carbon-coated nanostructured iron oxide on few-layer graphene through high-pressure pyrolysis of ferrocene in the presence of pristine graphene. The ferrocene precursor supplies both iron and carbon to form the carbon-coated iron oxide, while the graphene acts as a high-surface-area anchor to achieve small metal oxide nanoparticles. When evaluated as a negative-electrode material for LIBs, our composite showed improved electrochemical performance compared to commercial iron oxide nanopowders, especially at fast charge/discharge rates. |
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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 |
Weinheim |
Editor |
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Language |
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Wos |
000363890700036 |
Publication Date |
2015-09-11 |
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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 |
|
| |
ISSN |
0947-6539 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.317 |
Times cited |
8 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 5.317; 2015 IF: 5.731 |
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Call Number |
UA @ lucian @ c:irua:129510 |
Serial |
4218 |
| Permanent link to this record |
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Author |
Filippousi, M.; Angelakeris, M.; Katsikini, M.; Paloura, E.; Efthimiopoulos, I.; Wang, Y.; Zamboulis, D.; Van Tendeloo, G. |
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Title |
Surfactant effects on the structural and magnetic properties of iron oxide nanoparticles |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| |
Volume |
118 |
Issue |
29 |
Pages |
16209-16217 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Iron oxide nanoparticles were prepared using the simplest and most efficient chemical route, the coprecipitation, in the absence and the presence of three different and widely used surfactants. The purpose of this study is to investigate the possible influence of the different surfactants on the structure and therefore on the magnetic properties of the iron oxide nanoparticles. Thus, different techniques were employed in order to elucidate the composition and structure of the magnetic iron oxide nanoparticles. By combining transmission electron microscopy with X-ray powder diffraction and X-ray absorption fine structure measurements, we were able to determine and confirm the crystal structure of the constituent iron oxides. The magnetic properties were investigated by measuring the hysteresis loops where the surfactant influence on their collective magnetic behavior and subsequent AC magnetic hyperthermia response is apparent. The results indicate that the produced iron oxide nanoparticles may be considered as good candidates for biomedical applications in hyperthermia treatments because of their high heating capacity exhibited under an alternating magnetic field, which is sufficient to provoke damage to the cancer cells. |
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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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
000339540700073 |
Publication Date |
2014-07-04 |
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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 |
|
| |
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.536 |
Times cited |
47 |
Open Access |
|
| |
Notes |
European Research Council under the seventh Framework Program (FP7); ERC Grant No. 246791 – COUNTATOMS; IAP-AIP functional Supramolecular structure IUAP P7/05 |
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
| |
Call Number |
UA @ lucian @ c:irua:118129 |
Serial |
3398 |
| Permanent link to this record |
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Author |
Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D. |
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Title |
Graphane- and fluorographene-based quantum dots |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| |
Volume |
117 |
Issue |
31 |
Pages |
16242-16247 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| |
Abstract |
With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å. |
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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 |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000323082300046 |
Publication Date |
2013-07-15 |
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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 |
|
| |
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.536 |
Times cited |
14 |
Open Access |
|
| |
Notes |
FWO; GOW; Hercules |
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
| |
Call Number |
UA @ lucian @ c:irua:109457 |
Serial |
1367 |
| Permanent link to this record |
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Author |
Lopez-Garcia, C.; Canossa, S.; Hadermann, J.; Gorni, G.; Oropeza, F.E.; de la Pena O'Shea, V.A.; Iglesias, M.; Monge, M.A.; Gutierrez-Puebla, E.; Gandara, F. |
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Title |
Heterometallic molecular complexes act as messenger building units to encode desired metal-atom combinations to multivariate metal-organic frameworks |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| |
Volume |
144 |
Issue |
36 |
Pages |
16262-16266 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
A novel synthetic approach is described for the targeted preparation of multivariate metal-organic frameworks (MTV-MOFs) with specific combinations of metal elements. This methodology is based on the use of molecular complexes that already comprise desired metal-atom combinations, as building units for the MTV-MOF synthesis. These units are transformed into the MOF structural constituents through a ligand/linker exchange process that involves structural modifications while preserving their origina l l y encoded atomic combination. Thus, through the use of heterometalli c ring-shaped molecules combining gallium and nickel or cobalt, we have obtained MOFs with identical combinations of the metal elements, now incorporated in the rod-shaped secondary building unit, as confirmed with a combination of X-ray and electron diffraction, electron microscopy, and X-ray absorption spectroscopy techniques. |
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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 |
000841435900001 |
Publication Date |
2022-08-12 |
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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 |
|
| |
ISSN |
0002-7863 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
15 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 15 |
| |
Call Number |
UA @ admin @ c:irua:190023 |
Serial |
7169 |
| Permanent link to this record |
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| |
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Author |
Akbali, B.; Yagmurcukardes, M.; Peeters, F.M.; Lin, H.-Y.; Lin, T.-Y.; Chen, W.-H.; Maher, S.; Chen, T.-Y.; Huang, C.-H. |
| |
Title |
Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| |
Volume |
125 |
Issue |
29 |
Pages |
16289-16295 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| |
Abstract |
We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces. |
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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 |
000680445800055 |
Publication Date |
2021-07-19 |
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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 |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
9 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:180455 |
Serial |
6978 |
| Permanent link to this record |
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Author |
Esken, D.; Turner, S.; Wiktor, C.; Kalidindi, S.B.; Van Tendeloo, G.; Fischer, R.A. |
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Title |
GaN@ZIF-8 : selective formation of gallium nitride quantum dots inside a zinc methylimidazolate framework |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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Volume |
133 |
Issue |
41 |
Pages |
16370-16373 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The microporous zeolitic imidazolate framework [Zn(MeIM)2; ZIF-8; MeIM = imidazolate-2-methyl] was quantitatively loaded with trimethylamine gallane [(CH3)3NGaH3]. The obtained inclusion compound [(CH3)3NGaH3]@ZIF-8 reveals three precursor molecules per host cavity. Treatment with ammonia selectively yields the caged cyclotrigallazane intermediate (H2GaNH2)3@ZIF-8, and further annealing gives GaN@ZIF-8. This new composite material was characterized with FT-IR spectroscopy, solid-state NMR spectroscopy, powder X-ray diffraction, elemental analysis, (scanning) transmission electron microscopy combined with electron energy-loss spectroscopy, photoluminescence (PL) spectroscopy, and N2 sorption measurements. The data give evidence for the presence of GaN nanoparticles (13 nm) embedded in the cavities of ZIF-8, including a blue-shift of the PL emission band caused by the quantum size effect. |
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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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
000295997500014 |
Publication Date |
2011-09-13 |
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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 |
0002-7863;1520-5126; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.858 |
Times cited |
82 |
Open Access |
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Notes |
Hercules |
Approved |
Most recent IF: 13.858; 2011 IF: 9.907 |
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Call Number |
UA @ lucian @ c:irua:93582 |
Serial |
1315 |
| Permanent link to this record |
