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Records |
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Author |
Rozova, M.G.; Grigoriev, V.V.; Bobrikov, I.A.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.N.; Antipov, E.V.; Tsirlin, A.A.; Abakumov, A.M. |
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Title |
Synthesis, structure and magnetic ordering of the mullite-type Bi2Fe4-xCrxO9 solid solutions with a frustrated pentagonal Cairo lattice |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
Dalton T |
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Volume |
45 |
Issue |
45 |
Pages |
1192-1200 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Highly homogeneous mullite-type solid solutions Bi2Fe4-xCrxO9 (x = 0.5, 1, 1.2) were synthesized using a soft chemistry technique followed by a solid-state reaction in Ar. The crystal structure of Bi2Fe3CrO9 was investigated using X-ray and neutron powder diffraction, transmission electron microscopy and Fe-57 Mossbauer spectroscopy (S.G. Pbam, a = 7.95579(9) angstrom , b = 8.39145(9) angstrom, c = 5.98242(7) angstrom, R-F(X-ray) = 0.022, R-F(neutron) = 0.057). The ab planes in the structure are tessellated with distorted pentagonal loops built up by three tetrahedrally coordinated Fe sites and two octahedrally coordinated Fe/Cr sites, linked together in the ab plane by corner-sharing forming a pentagonal Cairo lattice. Magnetic susceptibility measurements and powder neutron diffraction show that the compounds order antiferromagnetically (AFM) with the Neel temperatures decreasing upon increasing the Cr content from T-N similar to 250 K for x = 0 to T-N similar to 155 K for x = 1.2. The magnetic structure of Bi2Fe3CrO9 at T = 30 K is characterized by a propagation vector k = (1/2,1/2,1/2). The tetrahedrally coordinated Fe cations form singlet pairs within dimers of corner-sharing tetrahedra, but spins on the neighboring dimers are nearly orthogonal. The octahedrally coordinated (Fe, Cr) cations form antiferromagnetic up-up-down-down chains along c, while the spin arrangement in the ab plane is nearly orthogonal between nearest neighbors and collinear between second neighbors. The resulting magnetic structure is remarkably different from the one in pure Bi2Fe4O9 and features several types of spin correlations even on crystallographically equivalent exchange that may be caused by the simultaneous presence of Fe and Cr on the octahedral site. |
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Corporate Author |
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Place of Publication |
London |
Editor |
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Wos |
000367614700041 |
Publication Date |
2015-11-30 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0300-9246; 1477-9226; 1472-7773 |
ISBN |
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Additional Links  |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.029 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:131095 |
Serial |
4257 |
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| Permanent link to this record |
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Author |
Ryabova, A.S.; Napolskiy, F.S.; Poux, T.; Istomin, S.Y.; Bonnefont, A.; Antipin, D.M.; Baranchikov, A.Y.; Levin, E.E.; Abakumov, A.M.; Kéranguéven, G.; Antipov, E.V.; Tsirlina, G.A.; Savinova, E.R.; |
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Title |
Rationalizing the influence of the Mn(IV)/Mn(III) red-Ox transition on the electrocatalytic activity of manganese oxides in the oxygen reduction reaction |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Electrochimica acta |
Abbreviated Journal |
Electrochim Acta |
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Volume |
187 |
Issue |
187 |
Pages |
161-172 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Knowledge on the mechanisms of oxygen reduction reaction (ORR) and descriptors linking the catalytic activity to the structural and electronic properties of transition metal oxides enable rational design of more efficient catalysts. In this work ORR electrocatalysis was studied on a set of single and complex Mn (III) oxides with a rotating disc electrode method and cyclic voltammetry. We discovered an exponential increase of the specific electrocatalytic activity with the potential of the surface Mn(IV)/Mn(III) red-ox couple, suggesting the latter as a new descriptor for the ORR electrocatalysis. The observed dependence is rationalized using a simple mean-field kinetic model considering availability of the Mn( III) centers and adsorbate-adsorbate interactions. We demonstrate an unprecedented activity of Mn2O3, ca. 40 times exceeding that of MnOOH and correlate the catalytic activity of Mn oxides to their crystal structure. (C) 2015 Elsevier Ltd. All rights reserved. |
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Corporate Author |
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Thesis |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000367235600019 |
Publication Date |
2015-11-10 |
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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 |
0013-4686 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.798 |
Times cited |
51 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.798 |
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Call Number |
UA @ lucian @ c:irua:131096 |
Serial |
4237 |
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| Permanent link to this record |
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Author |
Monico, L.; Janssens, K.; Cotte, M.; Sorace, L.; Vanmeert, F.; Brunetti, B.G.; Miliani, C. |
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Title |
Chromium speciation methods and infrared spectroscopy for studying the chemical reactivity of lead chromate-based pigments in oil medium |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Microchemical journal
T2 – TECHNART Conference, APR 27-30, 2015, Catania, ITALY |
Abbreviated Journal |
Microchem J |
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Volume |
124 |
Issue |
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Pages |
272-282 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Environmental factors, such as light, humidity and temperature are triggering agents for the alteration of organic and/or inorganic constituents of oil paintings. The oxidation of the organic material is favored by increasing of relative humidity and temperature, whereas processes involving changes of the oxidation states of a number of inorganic pigments (e.g., vermilion, cadmium yellows, zinc yellows, chrome yellows) are mainly activated by light-exposure. In view of the optimization of the long-term conservation and restoration strategies of paintings it is of relevant interest to establish the consequences of thermal parameters (temperature and relative humidity) on the chemical/photochemical-reactivity and the nature of the alteration products of light sensitive-pigments in oil medium. To this aim here we propose a multi-method analytical approach based on the combination of diffuse reflectance UV-Vis, FTIR, synchrotron radiation (SR)-based micro X-ray fluorescence (mu-XRF)/micro-X-ray absorption neat edge structure ()CANES) and electron paramagnetic resonance (EPR) spectroscopies for studying the effects of different relative humidity conditions before and after light exposure on the reactivity of a series of lead chromate-based pigments [such as PbCrO4 center dot PbO (monoclinic), PbCrO4 (monoclinic) and PbCr0.2S0.8O4 (orthorhombic)] in an oil medium. The investigation of paint models was also compared to that of a late 19th century historical orthorhombic PbCr0.4S0.6O4 oil paint. Diffuse reflectance UV-Vis and FTIR spectroscopies were used to obtain information associated with chromatic changes and the formation of organo-metal degradation products at the paint surface. SR-based Cr K-edge mu-XANES/mu-XRF mapping analysis and EPR spectroscopy were employed in a complementary fashion to determine the amount, nature and distribution of Cr(III) and Cr(V)-based alteration compounds within the paints with micrometric spatial resolution. Under the employed thermal aging conditions, lead(II)-carboxylates and reduced Cr-compounds (in abundance of up to about 35% at the surface) have been identified in the lead chromate-based paints. The tendency of chromates to become reduced increased with increasing moisture levels and was favored for the orthorhombic PbCr0.2S0.8O4 compounds. The redox process gave rise to the formation of Cr(V)-species in relative amount much higher than that was formed in the equivalent paint which was exposed only to light. After light-exposure of the thermally aged paints, compounds ascribable to the oxidation of the organic binder were detected for all the types of pigments. Nevertheless, the previous thermal treatment increased the tendency toward photo-reduction of only the PbCr0.2S0.8O4 pigment. For this light-sensitive compound, the thickness variation of the reduced Cr-rich (ca. 70%) photo-alteration layer with moisture levels could be ascribed to a surface passivation phenomenon that had already occurred before photochemical aging. (C) 2015 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000367755600042 |
Publication Date |
2015-09-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0026-265x; 0026-265x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.034 |
Times cited |
23 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.034 |
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Call Number |
UA @ admin @ c:irua:131099 |
Serial |
5519 |
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| Permanent link to this record |
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Author |
van der Snickt, G.; Legrand, S.; Caen, J.; Vanmeert, F.; Alfeld, M.; Janssens, K. |
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Title |
Chemical imaging of stained-glass windows by means of macro X-ray fluorescence (MA-XRF) scanning |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Microchemical journal |
Abbreviated Journal |
Microchem J |
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Volume |
124 |
Issue |
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Pages |
615-622 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
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Abstract |
Since the recent development of a mobile setup, MA-XRF scanning proved a valuable tool for the non-invasive, technical study of paintings. In this work, the applicability of MA-XRF scanning for investigating stained-glass windows inside a conservation studio is assessed by analysis of a high-profile, well-studied late-mediaeval panel. Although accurate quantification of components is not feasible with this analytical imaging technique, plotting the detected intensities of K versus Ca in a scatter plot allowed distinguishing glass fragments of different compositional types within the same panel. In particular, clusters in the Ca/K correlation plot revealed the presence of two subtypes of potash glass and three subtypes of high lime low alkali glass. MA-XRF results proved consistent with previous quantitative SEM-EDX analysis on two samples and analytical-based theories on glass production in the Low Countries formulated in literature. A bi-plot of the intensities of the more energetic Rb-K versus Sr-K emission lines yielded a similar glass type differentiation and is here presented as suitable alternative in case the Ca/K signal ratio is affected by superimposed weathering crusts. Apart from identification of the chromophores responsible for the green, blue and red glass colors, contrasting the associated elemental distribution maps obtained on the exterior and interior side of the glass permitted discriminating between colored pot metal glass and multi-layered flashed glass as well. Finally, the benefit of obtaining compositional information from the entire surface, as opposed to point analysis, was illustrated by the discovery of what appears to be a green cobalt glass a feature that was previously missed on this well-studied stained-glass window, both by connoisseurs and spectroscopic sample analysis. (C) 2015 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000367755600074 |
Publication Date |
2015-10-25 |
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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 |
0026-265x; 0026-265x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.034 |
Times cited |
22 |
Open Access |
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Notes |
; The staff of the Museums of the City of Bruges, i.e. Director Till-Holger Borchert and Deputy Curator Kristel Van Audenaeren, are acknowledged for this pleasant collaboration and the authorization for the publication of the images in this article. This research was supported by the InBev-Baillet Latour fund. ; |
Approved |
Most recent IF: 3.034 |
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Call Number |
UA @ admin @ c:irua:131100 |
Serial |
5514 |
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| 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 |
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Year |
2015 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
54 |
Issue |
54 |
Pages |
14787-14790 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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 |
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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 |
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Series Issue |
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Edition |
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ISSN |
1433-7851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.994 |
Times cited |
3 |
Open Access |
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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 |
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| Permanent link to this record |
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Author |
Buh, J.; Kabanov, V.; Baranov, V.; Mrzel, A.; Kovic, A.; Mihailovic, D. |
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Title |
Control of switching between metastable superconducting states in delta-MoN nanowires |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
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Volume |
6 |
Issue |
6 |
Pages |
10250 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The superconducting state in one-dimensional nanosystems is very delicate. While fluctuations of the phase of the superconducting wave function lead to the spontaneous decay of persistent supercurrents in thin superconducting wires and nanocircuits, discrete phase-slip fluctuations can also lead to more exotic phenomena, such as the appearance of metastable superconducting states in current-bearing wires. Here we show that switching between different metastable superconducting states in d-MoN nanowires can be very effectively manipulated by introducing small amplitude electrical noise. Furthermore, we show that deterministic switching between metastable superconducting states with different numbers of phase-slip centres can be achieved in both directions with small electrical current pulse perturbations of appropriate polarity. The observed current-controlled bi-stability is in remarkable agreement with theoretically predicted trajectories of the system switching between different limit cycle solutions of a model one-dimensional superconductor. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000367576600002 |
Publication Date |
2015-12-21 |
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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 |
2041-1723 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.124 |
Times cited |
8 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 12.124; 2015 IF: 11.470 |
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Call Number |
UA @ lucian @ c:irua:131108 |
Serial |
4156 |
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Author |
Monico, L.; Janssens, K.; Hendriks, E.; Vanmeert, F.; van der Snickt, G.; Cotte, M.; Falkenberg, G.; Brunetti, B.G.; Miliani, C. |
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Title |
Evidence for degradation of the chrome yellows in Van Gogh's sunflowers : a study using noninvasive in situ methods and synchrotron-radiation-based x-ray techniques |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
54 |
Issue |
47 |
Pages |
13923-13927 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
This paper presents firm evidence for the chemical alteration of chrome yellow pigments in Van Gogh's Sunflowers (Van Gogh Museum, Amsterdam). Noninvasive in situ spectroscopic analysis at several spots on the painting, combined with synchrotron-radiation-based X-ray investigations of two microsamples, revealed the presence of different types of chrome yellow used by Van Gogh, including the lightfast PbCrO4 and the sulfur-rich PbCr1-xSxO4 (x approximate to 0.5) variety that is known for its high propensity to undergo photoinduced reduction. The products of this degradation process, i.e., Cr-III compounds, were found at the interface between the paint and the varnish. Selected locations of the painting with the highest risk of color modification by chemical deterioration of chrome yellow are identified, thus calling for careful monitoring in the future. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000367722500009 |
Publication Date |
2015-10-20 |
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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 |
1433-7851; 0570-0833 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.994 |
Times cited |
24 |
Open Access |
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Notes |
; We acknowledge financial support from the Italian MIUR project SICH-PRIN (2010329WPF_001) and BELSPO (Brussels) Project S2-ART (SD04A), GOA “SOLARPAINT” (Research Fund Antwerp University, BOF-2015), and FWO (Brussels) projects G.0C12.13, G.0704.08, G.01769.09. We thank ESRF (EC-1051, HG-26) and DESY (I-20120312 EC) for beamtime grants received. Noninvasive analysis of Sunflowers were supported by the EU FP7 programme CHARISMA (Grant 228330) and the Fund Inbev-Baillet Latour (Brussels). L.M. acknowledges financial support from the CNR Short Term Mobility Programme-2013. We thank Muriel Geldof, Luc Megens, Suzan de Groot (The Netherlands Cultural Heritage Agency, RCE), Chiara Grazia, David Buti (CNR-ISTM and SMAArt Centre), and the staff of the Van Gogh Museum for their collaboration. ; |
Approved |
Most recent IF: 11.994; 2015 IF: 11.261 |
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Call Number |
UA @ admin @ c:irua:131110 |
Serial |
5617 |
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Author |
Brito, B.G.A.; Candido, L.; Hai, G.-Q.; Peeters, F.M. |
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Title |
Quantum effects in a free-standing graphene lattice : path-integral against classical Monte Carlo simulations |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
92 |
Issue |
92 |
Pages |
195416 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In order to study quantum effects in a two-dimensional crystal lattice of a free-standing monolayer graphene, we have performed both path-integral Monte Carlo (PIMC) and classical Monte Carlo (MC) simulations for temperatures up to 2000 K. The REBO potential is used for the interatomic interaction. The total energy, interatomic distance, root-mean-square displacement of the atom vibrations, and the free energy of the graphene layer are calculated. The obtained lattice vibrational energy per atom from the classical MC simulation is very close to the energy of a three-dimensional harmonic oscillator 3k(B)T. The PIMC simulation shows that quantum effects due to zero-point vibrations are significant for temperatures T < 1000 K. The quantum contribution to the lattice vibrational energy becomes larger than that of the classical lattice for T < 400 K. The lattice expansion due to the zero-point motion causes an increase of 0.53% in the lattice parameter. A minimum in the lattice parameter appears at T similar or equal to 500 K. Quantum effects on the atomic vibration amplitude of the graphene lattice and its free energy are investigated. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000368095400004 |
Publication Date |
2015-11-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121; 1550-235x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
22 |
Open Access |
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Notes |
; This research was supported by the Brazilian agencies FAPESP, FAPEG, and CNPq, the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:131144 |
Serial |
4232 |
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Author |
Mescia, L.; Bia, P.; Caratelli, D.; Chiapperino, M.A.; Stukach, O.; Gielis, J. |
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Title |
Electromagnetic mathematical modeling of 3D supershaped dielectric lens antennas |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Mathematical problems in engineering: theory, methods, and applications |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
8130160-10 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The electromagnetic analysis of a special class of 3D dielectric lens antennas is described in detail. This new class of lens antennas has a geometrical shape defined by the three-dimensional extension of Gielis formula. The analytical description of the lens shape allows the development of a dedicated semianalytical hybrid modeling approach based on geometrical tube tracing and physical optic. In order to increase the accuracy of the model, the multiple reflections occurring within the lens are also taken into account. |
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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 |
000372246600001 |
Publication Date |
2016-02-29 |
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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 |
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Series Issue |
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Edition |
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ISSN |
1024-123x; 1563-5147 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:131516 |
Serial |
7866 |
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| Permanent link to this record |
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Author |
Cabral, L.R.E.; de Aquino, B.R.C.H.T.; de Souza Silva, C.C.; Milošević, M.V.; Peeters, F.M. |
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Title |
Two-shell vortex and antivortex dynamics in a Corbino superconducting disk |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
014515 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We examine theoretically the dynamics of two vortex shells in pinning-free superconducting thin disks in the Corbino geometry. In the first considered case, the inner shell is composed of vortices and the outer one of antivortices, corresponding to a state induced by the stray field of an off-plane magnetic dipole placed on top of the superconductor. In the second considered case, both shells comprise vortices induced by a homogeneous external field. We derive the equation of motion for each shell within the Bardeen-Stephen model and study the dynamics analytically by assuming both shells are rigid and commensurate. In both cases, two distinct regimes for vortex shell motion are identified: For low applied currents the entire configuration rotates rigidly, while above a threshold current the shells decouple from each other and rotate at different angular velocities. Analytical expressions for the decoupling current, the recombination time in the decoupled phases, as well as the voltage-current characteristics are presented. Our analytical results are in excellent agreement with numerical molecular dynamics simulations of the full many-vortex problem. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000368481600003 |
Publication Date |
2016-01-25 |
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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 |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the Brazilian Science Agencies CAPES, CNPq, and FACEPE under Grants No. APQ-1381-1.05/12, No. APQ 2017-1.05/12, and No. APQ-0598/1.05-08 and by EU-COST Action No. MP1201 and the Research Foundation-Flanders (FWO). ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:131541 |
Serial |
4270 |
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| Permanent link to this record |
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Author |
van der Snickt, G.; Martins, A.; Delaney, J.; Janssens, K.; Zeibel, J.; Duffy, M.; McGlinchey, C.; Van Driel, B.; Dik, J. |
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| |
Title |
Exploring a hidden painting below the surface of Rene Magritte's Le Portrait |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Applied spectroscopy |
Abbreviated Journal |
Appl Spectrosc |
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| |
Volume |
70 |
Issue |
1 |
Pages |
57-67 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Two state-of-the-art methods for non-invasive visualization of subsurface (or overpainted) pictorial layers present in painted works of art are employed to study Le portrait, painted by Belgian artist Rene Magritte in 1935. X-ray radiography, a commonly used method for the nondestructive inspection of paintings, had revealed the presence of an underlying figurative composition, part of an earlier Magritte painting entitled La pose enchantee (1927) which originally depicted two full length nude female figures with exaggerated facial features. On the one hand, macroscopic X-ray fluorescence analysis (MA-XRF), a method capable of providing information on the distribution of the key chemical elements present in many artists' pigments, was employed. The ability of the X-rays to penetrate the upper layer of paint enabled the imaging of the facial features of the female figure and provided information on Magritte's palette for both surface and hidden composition. On the other hand, visible and near infrared hyperspectral imaging spectroscopies in transmission mode were also used, especially in the area of the table cloth in order to look through the upper representation and reveal the pictorial layer(s) below. MA-XRF provided elemental information on the pigment distributions in both the final painting and the prior whereas the transmission mode provided information related to preparatory sketches as well as revealing differences between the paints used in both compositions. These results illustrate very well the manner in which the two imaging methods complement each other, both in the sense of providing different types of information on the nature and presence of paint components/pigments and in the sense of being optimally suited to easily penetrate through different types of overpaint. |
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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 |
000368604500007 |
Publication Date |
2016-01-27 |
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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 |
0003-7028 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.529 |
Times cited |
13 |
Open Access |
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Notes |
; GvdS and KJ acknowledge the support of the Fund Inbev-Baillet Latour. JKD acknowledges support from the Andrew Mellon Foundation and the National Science Foundation. BvD and JD acknowledge support from The Netherlands Organisation for Scientific Research (NWO). ; |
Approved |
Most recent IF: 1.529 |
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| |
Call Number |
UA @ admin @ c:irua:131544 |
Serial |
5620 |
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| Permanent link to this record |
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Author |
Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Suslu, A.; Wu, K.; Peeters, F.; Meng, X.; Tongay, S. |
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Title |
Exciton pumping across type-I gallium chalcogenide heterojunctions |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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| |
Volume |
27 |
Issue |
27 |
Pages |
065203 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Quasi-two-dimensional gallium chalcogenide heterostructures are created by transferring exfoliated few-layer GaSe onto bulk GaTe sheets. Luminescence spectroscopy measurements reveal that the light emission from underlying GaTe layers drastically increases on heterojunction regions where GaSe layers make contact with the GaTe. Density functional theory (DFT) and band offset calculations show that conduction band minimum (CBM) (valance band maximum (VBM)) values of GaSe are higher (lower) in energy compared to GaTe, forming type-I band alignment at the interface. Consequently, GaSe layers provide photo-excited electrons and holes to GaTe sheets through relatively large built-in potential at the interface, increasing overall exciton population and light emission from GaTe. Observed results are not specific to the GaSe/GaTe system but observed on GaS/GaSe heterolayers with type-I band alignment. Observed experimental findings and theoretical studies provide unique insights into interface effects across dissimilar gallium chalcogenides and offer new ways to boost optical performance by simple epitaxial coating. |
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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 |
Bristol |
Editor |
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Language |
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Wos |
000368897100008 |
Publication Date |
2016-01-13 |
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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 |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.44 |
Times cited |
15 |
Open Access |
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Notes |
; This work was supported by the Arizona State University seeding program, the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus-short Marie Curie Fellowship. We acknowledge the use of the John M Cowley Center for High Resolution Electron Microscopy at Arizona State University. The authors thank Anupum Pant for useful discussions. We gratefully acknowledge the use of the facilities at the LeRoy Eyring Center for Solid State Science at Arizona State University. S Tongay acknowledges support from DMR-1552220. ; |
Approved |
Most recent IF: 3.44 |
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| |
Call Number |
UA @ lucian @ c:irua:131570 |
Serial |
4179 |
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| Permanent link to this record |
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Author |
Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C. |
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Title |
Multi-level molecular modelling for plasma medicine |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
49 |
Issue |
49 |
Pages |
054002 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasma–biomolecule 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 |
000368944100003 |
Publication Date |
2015-12-16 |
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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 |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
11 |
Open Access |
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Notes |
This work is financially supported by the Fund for Scientific Research Flanders (FWO) and the Francqui Foundation. The calculations were carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. |
Approved |
Most recent IF: 2.588 |
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Call Number |
c:irua:131571 |
Serial |
3985 |
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| Permanent link to this record |
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Author |
Fernández Becerra, V.; Sardella, E.; Peeters, F.M.; Milošević, M.V. |
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Title |
Vortical versus skyrmionic states in mesoscopic p-wave superconductors |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
014518 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the superconducting states that arise as a consequence of mesoscopic confinement and a multicomponent order parameter in the Ginzburg-Landau model for p-wave superconductivity. Conventional vortices, but also half-quantum vortices and skyrmions, are found as the applied magnetic field and the anisotropy parameters of the Fermi surface are varied. The solutions are well differentiated by a topological charge that for skyrmions is given by the Hopf invariant and for vortices by the circulation of the superconducting velocity. We revealed several unique states combining vortices and skyrmions, their possible reconfiguration with varied magnetic field, as well as temporal and field-induced transitions between vortical and skyrmionic states. |
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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 |
000369217400004 |
Publication Date |
2016-01-29 |
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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 |
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Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
28 |
Open Access |
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Notes |
; This work was supported by the Research Foundation – Flanders (FWO). E.S. acknowledges support from the Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:131581 |
Serial |
4275 |
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Author |
Fedotov, S.S.; Khasanova, N.R.; Samarin, A.S.; Drozhzhin, O.A.; Batuk, D.; Karakulina, O.M.; Hadermann, J.; Abakumov, A.M.; Antipov, E.V. |
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Title |
AVPO4F (A = Li, K): A 4 V Cathode Material for High-Power Rechargeable Batteries |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
28 |
Issue |
28 |
Pages |
411-415 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A novel potassium-based fluoride-phosphate, KVPO4F, with a KTiOPO4 (KTP) type structure is synthesized and characterized. About 85% of potassium has been electrochemically extracted on oxidation producing a cathode material with attractive performance for Li-ion batteries. The material operates at the electrode potential near 4V vs Li/Li+ exhibiting a sloping voltage profile, extremely low polarization, small volume change of about 2% and excellent rate capability, maintaining more than 75% of the initial capacity at 40C discharge rate without significant fading. |
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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 |
000368949900002 |
Publication Date |
2016-01-04 |
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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 |
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Series Issue |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
46 |
Open Access |
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Notes |
The authors kindly thank Dr. S. N. Putilin for XRD measurements, Dr. O. A. Shlyakhtin for the assistance in cryochemical synthesis, Ph.D. students A. A. Sadovnikov and E. A. Karpukhina for SEM imaging and FTIR spectra respectively. The work was partly supported by Russian Science Foundation (grant 16-19-00190), Skoltech Center for Electrochemical Energy Storage and Moscow State University Devel-opment Program up to 2020. J. Hadermann, O.M. Karakulina and A.M. Abakumov acknowledge support from FWO under grant G040116N. |
Approved |
Most recent IF: 9.466 |
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Call Number |
c:irua:131583 |
Serial |
4001 |
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| Permanent link to this record |
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Author |
Anibas, C.; Schneidewind, U.; Vandersteen, G.; Joris, I.; Seuntjens, P.; Batelaan, O. |
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Title |
From streambed temperature measurements to spatial-temporal flux quantification : using the LPML method to study groundwater-surface water interaction |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Hydrological processes |
Abbreviated Journal |
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Volume |
30 |
Issue |
2 |
Pages |
203-216 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Knowledge on groundwater-surface water interaction and especially on exchange fluxes between streams and aquifers is an important prerequisite for the study of transport and fate of contaminants and nutrients in the hyporheic zone. One possibility to quantify groundwater-surface water exchange fluxes is by using heat as an environmlental tracer. Modern field equipment including multilevel temperature sticks and the novel open-source analysis tool LPML make this technique ever more attractive. The recently developed LPML method solves the one-dimensional fluid flow and heat transport equation by combining a local polynomial method with a maximum likelihood estimator. In this study, we apply the LPML method on field data to quantify the spatial and temporal variability of vertical fluxes and their uncertainties from temperature-time series measured in a Belgian lowland stream. Over several months, temperature data were collected with multilevel temperature sticks at the streambed top and at six depths for a small stream section. Long-term estimates show a range from gaining fluxes of -291 mm day(-1) to loosing fluxes of 12 mm day(-1); average seasonal fluxes ranged from -138 mm day(-1) in winter to -16 mm day(-1) in summer. With our analyses, we could determine a high spatial and temporal variability of vertical exchange fluxes for the investigated stream section. Such spatial and temporal variability should be taken into account in biogeochemical cycling of carbon, nutrients and metals and in fate analysis of contaminant plumes. In general, the stream section was gaining during most of the observation period. Two short-term high stream stage events, seemingly caused by blockage of the stream outlet, led to a change in flow direction from gaining to losing conditions. We also found more discharge occurring at the outer stream bank than at the inner one indicating a local flow-through system. With the conducted analyses, we were able to advance our understanding of the regional groundwater flow system. Copyright (C) 2015 John Wiley & Sons, Ltd. |
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Corporate Author |
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Place of Publication |
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Wos |
000369164900004 |
Publication Date |
2015-06-24 |
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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 |
0885-6087 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:131587 |
Serial |
7986 |
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Author |
Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L. |
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Title |
Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
141-148 |
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Keywords |
A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT) |
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Abstract |
Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2. |
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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 |
000368755500014 |
Publication Date |
2015-11-05 |
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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 |
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 |
31 |
Open Access |
Not_Open_Access |
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Notes |
; Part of this work was supported by the COST Action MP1103 “Nanostructured materials for solid-state hydrogen storage”. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:131589 |
Serial |
4184 |
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Author |
Turner, S.; Idrissi, H.; Sartori, A.F.; Korneychuck, S.; Lu, Y.-G.; Verbeeck, J.; Schreck, M.; Van Tendeloo, G. |
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Title |
Direct imaging of boron segregation at dislocations in B:diamond heteroepitaxial films |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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| |
Volume |
8 |
Issue |
8 |
Pages |
2212-2218 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
A thin film of heavily B-doped diamond has been grown epitaxially by microwave plasma chemical vapor deposition on an undoped diamond layer, on top of a Ir/YSZ/Si(001) substrate stack, to study the boron segregation and boron environment at the dislocations present in the film. The density and nature of the dislocations were investigated by conventional and weak-beam dark-field transmission electron microscopy techniques, revealing the presence of two types of dislocations: edge and mixed-type 45 degrees dislocations. The presence and distribution of B in the sample was studied using annular dark-field scanning transmission electron microscopy and spatially resolved electron energy-loss spectroscopy. Using these techniques, a segregation of B at the dislocations in the film is evidenced, which is shown to be intermittent along the dislocation. A single edge-type dislocation was selected to study the distribution of the boron surrounding the dislocation core. By imaging this defect at atomic resolution, the boron is revealed to segregate towards the tensile strain field surrounding the edge-type dislocations. An investigation of the fine structure of the B-K edge at the dislocation core shows that the boron is partially substitutionally incorporated into the diamond lattice and partially present in a lower coordination (sp(2)-like hybridization). |
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Address |
EMAT, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium. stuart.turner@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 |
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Language |
English |
Wos |
000368860900053 |
Publication Date |
2015-12-21 |
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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 |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
15 |
Open Access |
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Notes |
S. T. acknowledges the fund for scien tific research Flanders (FWO) for a post-doctoral scholarship and under contract number G.0044.13N |
Approved |
Most recent IF: 7.367 |
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| |
Call Number |
c:irua:131597UA @ admin @ c:irua:131597 |
Serial |
4121 |
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| Permanent link to this record |
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Author |
Zhang, B.; Dugas, R.; Rousse, G.; Rozier, P.; Abakumov, A.M.; Tarascon, J.-M. |
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Title |
Insertion compounds and composites made by ball milling for advanced sodium-ion batteries |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
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| |
Volume |
7 |
Issue |
7 |
Pages |
10308 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Sodium-ion batteries have been considered as potential candidates for stationary energy storage because of the low cost and wide availability of Na sources. However, their future commercialization depends critically on control over the solid electrolyte interface formation, as well as the degree of sodiation at the positive electrode. Here we report an easily scalable ball milling approach, which relies on the use of metallic sodium, to prepare a variety of sodium-based alloys, insertion layered oxides and polyanionic compounds having sodium in excess such as the Na4V2(PO4)(2)F-3 phase. The practical benefits of preparing sodium-enriched positive electrodes as reservoirs to compensate for sodium loss during solid electrolyte interphase formation are demonstrated by assembling full C/P'2-Na-1[Fe0.5Mn0.5]O-2 and C/'Na3+xV2(PO4)(2)F-3' sodium-ion cells that show substantial increases (>10%) in energy storage density. Our findings may offer electrode design principles for accelerating the development of the sodium-ion technology. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000369021400002 |
Publication Date |
2016-01-18 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
12.124 |
Times cited |
104 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 12.124 |
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| |
Call Number |
UA @ lucian @ c:irua:131599 |
Serial |
4197 |
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| Permanent link to this record |
| |
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| |
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Author |
Hawrylak, P.; Peeters, F.; Ensslin, K. |
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| |
Title |
Carbononics : integrating electronics, photonics and spintronics with graphene quantum dots Preface |
Type |
Editorial |
| |
Year |
2016 |
Publication |
Physica status solidi: rapid research letters |
Abbreviated Journal |
Phys Status Solidi-R |
|
| |
Volume |
10 |
Issue |
10 |
Pages |
11-12 |
|
| |
Keywords |
Editorial; Condensed Matter Theory (CMT) |
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| |
Abstract |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
Wiley-v c h verlag gmbh |
Place of Publication |
Weinheim |
Editor |
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| |
Language |
|
Wos |
000368814500002 |
Publication Date |
2016-01-20 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1862-6254 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.032 |
Times cited |
7 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 3.032 |
|
| |
Call Number |
UA @ lucian @ c:irua:131600 |
Serial |
4146 |
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| Permanent link to this record |
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| |
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Author |
Ozaydin, H.D.; Sahin, H.; Kang, J.; Peeters, F.M.; Senger, R.T. |
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| |
Title |
Electronic and magnetic properties of 1T-TiSe2 nanoribbons |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
|
| |
Volume |
2 |
Issue |
2 |
Pages |
044002 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Motivated by the recent synthesis of single layer TiSe2, we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair-edged nanoribbons (NRs) of this material. Our analysis reveals that, differing from ribbons of other ultra-thin materials such as graphene, TiSe2 NRs have some distinctive properties. The electronic band gap of the NRs decreases exponentially with the width and vanishes for ribbons wider than 20 angstrom. For ultranarrow zigzag-edged NRs we find odd-even oscillations in the band gap width, although their band structures show similar features. Moreover, our detailed magnetic-ground-state analysis reveals that zigzag and armchair edged ribbons have non-magnetic ground states. Passivating the dangling bonds with hydrogen at the edges of the structures influences the band dispersion. Our results shed light on the characteristic properties of T phase NRs of similar crystal structures. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
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| |
Language |
|
Wos |
000368936600005 |
Publication Date |
2015-10-13 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.937 |
Times cited |
20 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAK-BIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus Short Marie Curie Fellowship. HDO, HS and RTS acknowledge the support from TUBITAK through project 114F397. ; |
Approved |
Most recent IF: 6.937; 2015 IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:131602 |
Serial |
4169 |
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| Permanent link to this record |
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| |
|
Author |
Khosravian, N.; Kamaraj, B.; Neyts, E.C.; Bogaerts, A. |
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| |
Title |
Structural modification of P-glycoprotein induced by OH radicals: Insights from atomistic simulations |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
| |
Volume |
6 |
Issue |
6 |
Pages |
19466 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
This study reports on the possible effects of OH radical impact on the transmembrane domain 6 of P-glycoprotein, TM6, which plays a crucial role in drug binding in human cells. For the first time, we employ molecular dynamics (MD) simulations based on the self-consistent charge density functional tight binding (SCC-DFTB) method to elucidate the potential sites of fragmentation and mutation in this domain upon impact of OH radicals, and to obtain fundamental information about the underlying reaction mechanisms. Furthermore, we apply non-reactive MD simulations to investigate the long-term effect of this mutation, with possible implications for drug binding. Our simulations indicate that the interaction of OH radicals with TM6 might lead to the breaking of C-C and C-N peptide bonds, which eventually cause fragmentation of TM6. Moreover, according to our simulations, the OH radicals can yield mutation in the aromatic ring of phenylalanine in TM6, which in turn affects its structure. As TM6 plays an important role in the binding of a range of cytotoxic drugs with P-glycoprotein, any changes in its structure are likely to affect the response of the tumor cell in chemotherapy. This is crucial for cancer therapies based on reactive oxygen species, such as plasma treatment. |
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| |
Address |
Research Group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
English |
Wos |
000369573900001 |
Publication Date |
2016-02-09 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.259 |
Times cited |
7 |
Open Access |
|
|
| |
Notes |
The authors acknowledge financial support from the Fund for Scientific Research (FWO) Flanders, grant number G012413N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen.” |
Approved |
Most recent IF: 4.259 |
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| |
Call Number |
c:irua:131610 |
Serial |
4031 |
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| Permanent link to this record |
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| |
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Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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| |
Title |
Easily doped p-type, low hole effective mass, transparent oxides |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
| |
Volume |
6 |
Issue |
6 |
Pages |
20446 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the same time present high hole mobility and are highly transparent in the visible spectrum. Here, a high-throughput study based on first-principles methods reveals four oxides, namely X2SeO2, with X = La, Pr, Nd, and Gd, which are unique in that they exhibit excellent characteristics for transparent electronic device applications – i.e., a direct band gap larger than 3.1 eV, an average hole effective mass below the electron rest mass, and good p-type dopability. Furthermore, for La2SeO2 it is explicitly shown that Na impurities substituting La are shallow acceptors in moderate to strong anion-rich growth conditions, with low formation energy, and that they will not be compensated by anion vacancies VO or VSe. |
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| |
Address |
EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium |
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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 |
English |
Wos |
000369568900001 |
Publication Date |
2016-02-08 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.259 |
Times cited |
55 |
Open Access |
|
|
| |
Notes |
We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13 and of a GOA fund from the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government–department EWI. |
Approved |
Most recent IF: 4.259 |
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| |
Call Number |
c:irua:131611 |
Serial |
4036 |
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| Permanent link to this record |
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| |
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Author |
Schouteden, K.; Li, Z.; Chen, T.; Song, F.; Partoens, B.; Van Haesendonck, C.; Park, K. |
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| |
Title |
Moire superlattices at the topological insulator Bi2Te3 |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
| |
Volume |
6 |
Issue |
6 |
Pages |
20278 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We report on the observation of complex superlattices at the surface of the topological insulator Bi2Te3. Scanning tunneling microscopy reveals the existence of two different periodic structures in addition to the Bi2Te3 atomic lattice, which is found to strongly affect the local electronic structure. These three different periodicities are interpreted to result from a single small in-plane rotation of the topmost quintuple layer only. Density functional theory calculations support the observed increase in the DOS near the Fermi level, and exclude the possibility that strain is at the origin of the observed Moire pattern. Exploration of Moire superlattices formed by the quintuple layers of topological insulators holds great potential for further tuning of the properties of topological insulators. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
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| |
Language |
|
Wos |
000369543200001 |
Publication Date |
2016-02-08 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.259 |
Times cited |
14 |
Open Access |
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| |
Notes |
; The research in Leuven and Antwerp has been supported by the Research Foundation – Flanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action program (BOF KU Leuven, Project No. GOA/14/007). Z.L. thanks the China Scholarship Council for financial support (No. 2011624021). K.S. acknowledges support from the FWO. K.P. was supported by U.S. National Science Foundation DMR-1206354 and San Diego Supercomputer Center (SDSC) Trestles under DMR060009N. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grant Nos: 2013CB922103), the National Natural Science Foundation of China (Grant Nos: 91421109, 11522432), the PAPD project, and the Natural Science Foundation of Jiangsu Province (Grant BK20130054). ; |
Approved |
Most recent IF: 4.259 |
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| |
Call Number |
UA @ lucian @ c:irua:131612 |
Serial |
4208 |
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| Permanent link to this record |
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| |
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Author |
Juchtmans, R.; Verbeeck, J. |
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| |
Title |
Local orbital angular momentum revealed by spiral-phase-plate imaging in transmission-electron microscopy |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical Review A |
Abbreviated Journal |
Phys Rev A |
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| |
Volume |
93 |
Issue |
93 |
Pages |
023811 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The orbital angular momentum (OAM) of light and matter waves is a parameter that has been getting increasingly more attention over the past couple of years. Beams with a well-defined OAM, the so-called vortex beams, are applied already in, e.g., telecommunication, astrophysics, nanomanipulation, and chiral measurements in optics and electron microscopy. Also, the OAM of a wave induced by the interaction with a sample has attracted a lot of interest. In all these experiments it is crucial to measure the exact (local) OAM content of the wave, whether it is an incoming vortex beam or an exit wave after interacting with a sample. In this work we investigate the use of spiral phase plates (SPPs) as an alternative to the programmable phase plates used in optics to measure OAM. We derive analytically how these can be used to study the local OAM components of any wave function. By means of numerical simulations we illustrate how the OAM of a pure vortex beam can be measured. We also look at a sum of misaligned vortex beams and show how, by using SPPs, the position and the OAM of each individual beam can be detected. Finally, we look at the OAM induced by a magnetic dipole on a free-electron wave and show how the SPP can be used to localize the magnetic poles and measure their “magnetic charge.” Although our findings can be applied to study the OAM of any wave function, our findings are of particular interest for electron microscopy where versatile programmable phase plates do not yet exist. |
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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 |
000369367700006 |
Publication Date |
2016-02-06 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1050-2947;1094-1622; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.925 |
Times cited |
12 |
Open Access |
|
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| |
Notes |
The authors acknowledge support from the Aspirant Fonds Wetenschappelijk Onderzoek–Vlaanderen (FPO), the EU un- der the Seventh Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative, Reference No. 312483- ESTEEM2, and the ERC Starting Grant 278510 VORTEX.; esteem2jra2 ECASJO; |
Approved |
Most recent IF: 2.925 |
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| |
Call Number |
c:irua:131613 c:irua:131613UA @ admin @ c:irua:131613 |
Serial |
4030 |
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| Permanent link to this record |
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Author |
Torun, E.; Sahin, H.; Peeters, F.M. |
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| |
Title |
Optical properties of GaS-Ca(OH)2 bilayer heterostructure |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
93 |
Issue |
93 |
Pages |
075111 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Finding novel atomically thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of a GaS-Ca(OH)(2) heterostructure using first-principle calculations. The band gap of the GaS-Ca(OH)(2) heterostructure is significantly reduced when compared to those of the isolated constituent layers. Our calculations showthat the GaS-Ca(OH)(2) heterostructure is a type-II heterojunction which can be used to separate photoinduced charge carriers where electrons are localized in GaS and holes in the Ca(OH)(2) layer. This leads to spatially indirect excitons which are important for solar energy and optoelectronic applications due to their long lifetime. By solving the Bethe-Salpeter equation on top of a single shot GW calculation (G(0)W(0)), the dielectric function and optical oscillator strength of the constituent monolayers and the heterostructure are obtained. The oscillator strength of the optical transition for the GaS monolayer is an order of magnitude larger than the Ca(OH)(2) monolayer. We also found that the calculated optical spectra of different stacking types of the heterostructure show dissimilarities, although their electronic structures are rather similar. This prediction can be used to determine the stacking type of ultrathin heterostructures. |
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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 |
000369401000001 |
Publication Date |
2016-02-06 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
18 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:131614 |
Serial |
4220 |
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| Permanent link to this record |
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| |
|
Author |
Suslu, A.; Wu, K.; Sahin, H.; Chen, B.; Yang, S.; Cai, H.; Aoki, T.; Horzum, S.; Kang, J.; Peeters, F.M.; Tongay, S.; |
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| |
Title |
Unusual dimensionality effects and surface charge density in 2D Mg(OH)2 |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
| |
Volume |
6 |
Issue |
6 |
Pages |
20525 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We present two-dimensional Mg(OH)(2) sheets and their vertical heterojunctions with CVD-MoS2 for the first time as flexible 2D insulators with anomalous lattice vibration and chemical and physical properties. New hydrothermal crystal growth technique enabled isolation of environmentally stable monolayer Mg(OH)(2) sheets. Raman spectroscopy and vibrational calculations reveal that the lattice vibrations of Mg(OH)(2) have fundamentally different signature peaks and dimensionality effects compared to other 2D material systems known to date. Sub-wavelength electron energy-loss spectroscopy measurements and theoretical calculations show that Mg(OH)(2) is a 6 eV direct-gap insulator in 2D, and its optical band gap displays strong band renormalization effects from monolayer to bulk, marking the first experimental confirmation of confinement effects in 2D insulators. Interestingly, 2D-Mg(OH)(2) sheets possess rather strong surface polarization (charge) effects which is in contrast to electrically neutral h-BN materials. Using 2D-Mg(OH)(2) sheets together with CVD-MoS2 in the vertical stacking shows that a strong change transfer occurs from n-doped CVD-MoS2 sheets to Mg(OH)(2), naturally depleting the semiconductor, pushing towards intrinsic doping limit and enhancing overall optical performance of 2D semiconductors. Results not only establish unusual confinement effects in 2D-Mg(OH)(2), but also offer novel 2D-insulating material with unique physical, vibrational, and chemical properties for potential applications in flexible optoelectronics. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
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| |
Language |
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Wos |
000369510300001 |
Publication Date |
2016-02-05 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.259 |
Times cited |
39 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus-short Marie Curie Fellowship. We acknowledge the use of John M. Cowley Center for High Resolution Electron Microscopy at Arizona State University. ; |
Approved |
Most recent IF: 4.259 |
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| |
Call Number |
UA @ lucian @ c:irua:131615 |
Serial |
4272 |
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| Permanent link to this record |
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| |
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Author |
Goessens, C.; Schryvers, D.; van Landuyt, J.; Amelinckx, S.; de Keyzer, R. |
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| |
Title |
Long period surface ordering of iodine ions in mixed tabular AgBr-AgBrI microcrystals |
Type |
A1 Journal article |
| |
Year |
1995 |
Publication |
Surface science : a journal devoted to the physics and chemistry of interfaces |
Abbreviated Journal |
Surf Sci |
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| |
Volume |
337 |
Issue |
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Pages |
153-165 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| |
Language |
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Wos |
A1995RQ74900024 |
Publication Date |
2003-05-13 |
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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 |
|
Series Issue |
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Edition |
|
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| |
ISSN |
0039-6028; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.925 |
Times cited |
10 |
Open Access |
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| |
Notes |
|
Approved |
no |
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| |
Call Number |
UA @ lucian @ c:irua:13162 |
Serial |
1836 |
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Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
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Title |
Magnetic field dependence of energy levels in biased bilayer graphene quantum dots |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
93 |
Issue |
93 |
Pages |
085401 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the tight-binding approach, we study the influence of a perpendicular magnetic field on the energy levels of hexagonal, triangular, and circular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We obtain the energy levels for AB (Bernal)-stacked BLG QDs in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). We find different regions in the spectrum of biased QDs with respect to the crossing point between the lowest-electron and -hole Landau levels of a biased BLG sheet. Those different regions correspond to electron states that are localized at the center, edge, or corner of the BLG QD. Quantum Hall corner states are found to be absent in circular BLG QDs. The spatial symmetry of the carrier density distribution is related to the symmetry of the confinement potential, the position of zigzag edges, and the presence or absence of interlayer inversion symmetry. |
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Publisher |
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Wos |
000369402400008 |
Publication Date |
2016-02-01 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
22 |
Open Access |
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Notes |
; This work was financially supported by CNPq, under Contract No. NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the Process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
c:irua:131623 |
Serial |
4038 |
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Author |
Ali, S.; Myasnichenko, V.S.; Neyts, E.C. |
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Title |
Size-dependent strain and surface energies of gold nanoclusters |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
792-800 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters. |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Wos |
000369480600017 |
Publication Date |
2015-11-18 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
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 |
37 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:131626 |
Serial |
4243 |
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