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Author |
Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Cadogan, Jm.; Hadermann, J. |
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Title |
CaLa2FeCoSbO9 and ALa2FeNiSbO9 (A = Ca, Sr, Ba): cation-ordered, inhomogeneous, ferrimagnetic perovskites |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
285 |
Issue |
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Pages |
121226 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Polycrystalline samples of CaLa2FeCoSbO9 and ALa2FeNiSbO9 (A=Ca, Sr, Ba) have been prepared in solid-state reactions and studied by a combination of transmission electron microscopy, magnetometry, X-ray diffraction, neutron diffraction and Mössbauer spectroscopy. Diffraction and TEM showed that each shows 1:1 B-site ordering in which Co2+/Ni2+ and Sb5+ tend to occupy two distinct crystallographic sites while Fe3+ is distributed over both sites. While X-ray and neutron diffraction agreed that all four compositions are monophasic with space group P21/n, TEM revealed different levels of compositional inhomogeneity at the subcrystal scale, which, in the case of BaLa2FeNiSbO9, leads to the occurrence of both a P21/n and an I2/m phase. Magnetometry and neutron diffraction show that these perovskites are ferrimagnets with a G-type magnetic structure. Their relatively low magnetisation can be attributed to their inhomogeneity. This work demonstrates the importance of studying the microstructure of complex compositions. |
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Wos |
000521107900017 |
Publication Date |
2020-01-30 |
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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 |
0022-4596 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
PDB, ECH, and JH acknowledge support from EPSRC under grant EP/M0189954/1. We would also like to thank E. Suard at ILL and I. Da Silva at ISIS for the experimental assistance they provided. |
Approved  |
Most recent IF: 3.3; 2020 IF: 2.299 |
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Call Number |
EMAT @ emat @c:irua:167137 |
Serial |
6345 |
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Author |
Parsons, T.G.; Hadermann, J.; Halasyamani, P.S.; Hayward, M.A. |
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Title |
Preparation of the noncentrosymmetric ferrimagnetic phase La0.9Ba0.1Mn0.96O2.43 by topochemical reduction |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
287 |
Issue |
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Pages |
121356-121357 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Topochemical reduction of La0.9Ba0.1MnO3 with NaH at 225 degrees C yields the brownmillerite phase La0.9Ba0.1MnO2.5. However, reduction with CaH2 at 435 degrees C results in the formation of La0.9Ba0.1Mn0.96O2.43 via the deintercalation of both oxide anions and manganese cations from the parent perovskite phase. Electron and neutron diffraction data reveal La0.9Ba0.1Mn0.96O2.43 adopts a complex noncentrosymmetric structure, described in space group I23, confirmed by SHG measurements. Low-temperature neutron diffraction data reveal La0.9Ba0.1Mn0.96O2.43 adopts an ordered magnetic structure in which all the nearest neighbor interactions are antiferromagnetic. However, the presence of ordered manganese cation-vacancies results in a net ferrimagnetic structure with net saturated moment of 0.157(2) mu B per manganese center. |
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Wos |
000533632700029 |
Publication Date |
2020-04-05 |
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Edition |
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ISSN |
0022-4596 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
; We thank the EPSRC for funding this work and E. Suard for assisting with the collection of the neutron powder diffraction data. PSH thanks the Welch Foundation (Grant E-1457) for support. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 2.299 |
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Call Number |
UA @ admin @ c:irua:169450 |
Serial |
6583 |
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Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
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Title |
Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Computational Materials Science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
177 |
Issue |
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Pages |
109581 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diffusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diffuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique. |
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Wos |
000519576300001 |
Publication Date |
2020-02-08 |
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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 |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
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Notes |
JSPS, J22727 ; Japan Society for the Promotion of Science; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). Data availability The data required to reproduce these findings are available from the corresponding authors upon reasonable request. |
Approved |
Most recent IF: 3.3; 2020 IF: 2.292 |
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Call Number |
PLASMANT @ plasmant @c:irua:166773 |
Serial |
6333 |
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Author |
Bafekry, A. |
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Title |
Graphene-like BC₆N single-layer: tunable electronic and magnetic properties via thickness, gating, topological defects, and adatom/molecule |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physica E-Low-Dimensional Systems & Nanostructures |
Abbreviated Journal |
Physica E |
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Volume |
118 |
Issue |
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Pages |
113850-15 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
By using density functional theory-based first-principles calculations, we investigate the structural, electronic, optical, and transport properties of pristine single-layer BC6N. Under different external actions and functionalization. Increasing the thickness of the structure results in a decrease of the band gap. Applying a perpendicular electric field decreases the band gap and a semiconductor-to-topological insulator transition is revealed. Uniaxial and biaxial strains of +8% result in a semiconductor-to-metal transition. Nanoribbons of BC6N having zigzag edge with even (odd) values of widths, become metal (semiconductor), while the armchair edge nanoribbons exhibit robust semiconducting behavior. In addition, we systematically investigate the effect of surface adatom and molecule, substitutional impurity and defect engineering on the electronic properties of single-layer BC6N and found transitions from metal to half-metal, to ferromagnetic metal, to dilute magnetic semiconductor, and even to spin-glass semiconductor. Furthermore we found that, topological defects including vacancies and Stone–Wales type, induce magnetism in single-layer BC6N. |
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Wos |
000515321700032 |
Publication Date |
2019-12-04 |
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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 |
1386-9477 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
30 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.3; 2020 IF: 2.221 |
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Call Number |
UA @ admin @ c:irua:169750 |
Serial |
6530 |
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Author |
Guerrero, A.; Pfannmöller, M.; Kovalenko, A.; Ripolles, T.S.; Heidari, H.; Bals, S.; Kaufmann, L.-D.; Bisquert, J.; Garcia-Belmonte, G. |
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Title |
Nanoscale mapping by electron energy-loss spectroscopy reveals evolution of organic solar cell contact selectivity |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Organic electronics: physics, materials, applications |
Abbreviated Journal |
Org Electron |
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Volume |
16 |
Issue |
16 |
Pages |
227-233 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Organic photovoltaic (OPV) devices are on the verge of commercialization being long-term stability a key challenge. Morphology evolution during lifetime has been suggested to be one of the main pathways accounting for performance degradation. There is however a lack of certainty on how specifically the morphology evolution relates to individual electrical parameters on operating devices. In this work a case study is created based on a thermodynamically unstable organic active layer which is monitored over a period of one year under non-accelerated degradation conditions. The morphology evolution is revealed by compositional analysis of ultrathin cross-sections using nanoscale imaging in scanning transmission electron microscopy (STEM) coupled with electron energy-loss spectroscopy (EELS). Additionally, devices are electrically monitored in real-time using the non-destructive electrical techniques capacitance-voltage (C-V) and Impedance Spectroscopy (IS). By comparison of imaging and electrical techniques the relationship between nanoscale morphology and individual electrical parameters of device operation can be conclusively discerned. It is ultimately observed how the change in the cathode contact properties occurring after the migration of fullerene molecules explains the improvement in the overall device performance. (C) 2014 Elsevier B.V. All rights reserved. |
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Place of Publication |
London |
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Wos |
000345649500029 |
Publication Date |
2014-11-17 |
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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 |
1566-1199; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.399 |
Times cited |
24 |
Open Access |
OpenAccess |
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Notes |
287594 Sunflower; 335078 Colouratom; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); |
Approved |
Most recent IF: 3.399; 2015 IF: 3.827 |
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Call Number |
c:irua:122169 |
Serial |
2267 |
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Author |
Van Holsbeke, C.; Vos, W.; van Hoorenbeeck, K.; Boudewyns, A.; Salgado, R.; Verdonck, P.R.; Ramet, J.; de Backer, J.; De Backer, W.; Verhulst, S.L. |
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Title |
Functional respiratory imaging as a tool to assess upper airway patency in children with obstructive sleep apnea |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Sleep Medicine |
Abbreviated Journal |
Sleep Med |
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Volume |
14 |
Issue |
5 |
Pages |
433-439 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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Abstract |
Objective: We aim to investigate if anatomical and functional properties of the upper airway using computerized 3D models derived from computed tomography (CT) scans better predict obstructive sleep apnea (OSA) severity than standard clinical markers. Methods: Consecutive children with suspected OSA underwent polysomnography, clinical assessment of upper airway patency, and a CT scan while awake. A three-dimensional (3D) reconstruction of the pharyngeal airway was built from these images, and computational fluid dynamics modeling of low inspiratory flow was performed using open-source software. Results: Thirty-three children were included (23 boys; mean age, was 6.0 +/- 3.2 y). OSA was diagnosed in 23 patients. Children with OSA had a significantly lower volume of the overlap region between tonsils and the adenoids (median volume, 1408 mm compared to 2173 mm; p = 0.04), a lower mean cross-sectional area at this location (median volume, 69.3 mm(2) compared to 114.3 mm(2); p = 0.04), and a lower minimal cross-sectional area (median volume, 17.9 mm(2) compared to 25.9 mm(2); p = 0.05). Various significant correlations were found between several imaging parameters and the severity of OSA, most pronounced for upper airway conductance (r = -0.46) (p < 0.01) for correlation between upper airway conductance and the apnea-hypopnea index. No differences or significant correlations were observed with clinical parameters of upper airway patency. Preliminary data after treatment showed that none of the patients with residual OSA had their smallest cross-sectional area located in segment 3, and this frequency was significantly lower than in their peers whose sleep study normalized (64%; p = 0.05). Conclusion: Functional imaging parameters are highly correlated with OSA severity and are a more powerful correlate than clinical scores of upper airway patency. Preliminary data also showed that we could identify differences in the upper airway of those subjects who did not benefit from a local upper airway treatment. (c) 2013 Elsevier B.V. All rights reserved. |
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Place of Publication |
Amsterdam |
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Wos |
000318612100009 |
Publication Date |
2013-03-07 |
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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 |
1389-9457; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.391 |
Times cited |
18 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.391; 2013 IF: 3.100 |
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Call Number |
UA @ lucian @ c:irua:109015 |
Serial |
1302 |
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Author |
van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
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Title |
First-principles electronic functionalization of silicene and germanene by adatom chemisorption |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
291 |
Issue |
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Pages |
104-108 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
This study presents first-principles results on the electronic functionalization of silicene and germanene monolayers by means of chemisorption of adatom species H, Li, F, Sc, Ti, V. Three general adatom-monolayer configurations are considered, each having its distinct effect on the electronic structure, yielding metallic or semiconducting dispersions depending on the adatom species and configuration. The induced bandgap is a (in)direct F gap ranging from 0.2 to 2.3 eV for both silicene and germanene. In general the alternating configuration was found to be the most energetically stable. The boatlike and chairlike conformers are degenerate with the former having anisotropic effective carrier masses. The top configuration leads to the planar monolayer and predominately to a gapped dispersion. The hollow configuration with V adatoms retains the Dirac cone, but with strong orbital planar hybridization at the Fermi level. We also observe a planar surface state the Fermi level for the latter systems. (C) 2013 Elsevier B.V. All rights reserved. |
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Place of Publication |
Amsterdam |
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Wos |
000329327700023 |
Publication Date |
2013-09-17 |
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Series Editor |
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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 |
0169-4332; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.387 |
Times cited |
32 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.387; 2014 IF: 2.711 |
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Call Number |
UA @ lucian @ c:irua:113766 |
Serial |
1208 |
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Author |
Houssa, M.; van den Broek, B.; Scalise, E.; Ealet, B.; Pourtois, G.; Chiappe, D.; Cinquanta, E.; Grazianetti, C.; Fanciulli, M.; Molle, A.; Afanas’ev, V.V.; Stesmans, A.; |
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Title |
Theoretical aspects of graphene-like group IV semiconductors |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
291 |
Issue |
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Pages |
98-103 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Silicene and germanene are the silicon and germanium counterparts of graphene, respectively. Recent experimental works have reported the growth of silicene on (1 1 1)Ag surfaces with different atomic configurations, depending on the growth temperature and surface coverage. We first theoretically study the structural and electronic properties of silicene on (1 1 1) Ag surfaces, focusing on the (4 x 4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), the corrugated silicene layer, with the Ag substrate removed, is predicted to be semiconducting, with a computed energy bandgap of about 0.3 eV. However, the hybridization between the Si 3p orbitals and the Ag 5s orbital in the silicene/(1 1 1)Ag slab model leads to an overall metallic system, with a distribution of local electronic density of states, which is related to the slightly disordered structure of the silicene layer on the (1 1 1)Ag surface. We next study the interaction of silicene and germanene with different hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (0 0 0 1)ZnS or ZnSe surfaces, which should be more energetically stable for very thin layers, silicene and germanene are found to be semiconducting. Remarkably, the nature and magnitude of their energy bandgap can be controlled by an out-of-plane electric field, an important finding for the potential use of these materials in nanoelectronic devices. (C) 2013 Elsevier B. V. All rights reserved. |
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Place of Publication |
Amsterdam |
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Wos |
000329327700022 |
Publication Date |
2013-09-18 |
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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 |
0169-4332; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.387 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.387; 2014 IF: 2.711 |
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Call Number |
UA @ lucian @ c:irua:113765 |
Serial |
3603 |
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Author |
Scalise, E.; Cinquanta, E.; Houssa, M.; van den Broek, B.; Chiappe, D.; Grazianetti, C.; Pourtois, G.; Ealet, B.; Molle, A.; Fanciulli, M.; Afanas’ev, V.V.; Stesmans, A.; |
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Title |
Vibrational properties of epitaxial silicene layers on (111) Ag |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
291 |
Issue |
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Pages |
113-117 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The electronic and vibrational properties of three different reconstructions of silicene on Ag(1 1 1) are calculated and compared to experimental results. The 2D epitaxial silicon layers, namely the (4 x 4), (root 13 x root 13) and (2 root 3 x 2 root 3) phases, exhibit different electronic and vibrational properties. Few peaks in the experimental Raman spectrum are identified and attributed to the vibrational modes of the silicene layers. The position and behavior of the Raman peaks with respect to the excitation energy are shown to be a fundamental tool to investigate and discern different phases of silicene on Ag( 1 1 1). (C) 2013 Elsevier B.V. All rights reserved. |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000329327700025 |
Publication Date |
2013-09-01 |
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Series Editor |
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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 |
0169-4332; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.387 |
Times cited |
36 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.387; 2014 IF: 2.711 |
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Call Number |
UA @ lucian @ c:irua:113767 |
Serial |
3843 |
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Author |
de Mondt, R.; Adriaensen, L.; Vangaever, F.; Lenaerts, J.; van Vaeck, L.; Gijbels, R. |
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Title |
Empirical evaluation of metal deposition for the analysis of organic compounds with static secondary ion mass spectrometry (S-SIMS) |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
252 |
Issue |
19 |
Pages |
6652-6655 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Corporate Author |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Wos |
000240609900063 |
Publication Date |
2006-05-05 |
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ISSN |
0169-4332; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
9 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.387; 2006 IF: 1.436 |
|
| |
Call Number |
UA @ lucian @ c:irua:58812 |
Serial |
1034 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Adriaensen, L.; Vangaever, F.; Lenaerts, J.; Gijbels, R. |
|
| |
Title |
S-SIMS and MetA-SIMS study of organic additives in thin polymer coatings |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
252 |
Issue |
19 |
Pages |
6628-6631 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
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|
| |
Address |
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| |
Corporate Author |
|
Thesis |
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| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000240609900057 |
Publication Date |
2006-06-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.387; 2006 IF: 1.436 |
|
| |
Call Number |
UA @ lucian @ c:irua:60083 |
Serial |
2937 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Adriaensen, L.; Vangaever, F.; Gijbels, R. |
|
| |
Title |
A comparative study of carbocyanine dyes measured with TOF-SIMS and other mass spectrometric techniques |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
231/232 |
Issue |
|
Pages |
348-352 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000222427700067 |
Publication Date |
2004-04-29 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
7 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.387; 2004 IF: 1.497 |
|
| |
Call Number |
UA @ lucian @ c:irua:46802 |
Serial |
420 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Ignatova, V.A.; Conard, T.; Möller, W.; Vandervorst, W.; Gijbels, R. |
|
| |
Title |
Depth profiling of ZrO2/SiO2/Si stacks : a TOF-SIMS and computer simulation study |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
231/232 |
Issue |
|
Pages |
603-608 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
This study is dedicated to a better understanding of the processes occurring under ion bombardment of ultra-thin ZrO2/SiO2/Si gate dielectric stacks. Complex-shaped depth profiles were obtained by using TOF-SIMS with dual beam (500 eV for sputtering and 10 keV for analysis) Ar+ ions. The SIMS intensities of all the elements depend critically on the amount of oxygen at any moment of the sputtering process. Increased intensity is observed at the surface and at the ZrO2/SiO2 interface. A long tail of the Zr signal is present in the Si substrate, even after the second (SiO2/Si) interface, and a double bump structure in the Zr-90 and ZrO dimer is observed, which is more pronounced with increasing thickness of the interfacial SiO2 layer. Computer simulations using the dynamic Monte Carlo code (TRIDYN) are performed in order to distinguish the ion bombardment-induced effects from changes in the ionization degree. The original code is extended with simple models for the ionization mechanism and for the molecular yield during sputtering. Oxygen preferential sputtering at the surface and ballistic transport of Zr towards and through the interface are clearly demonstrated, but there is also evidence that due to recoil implantation oxygen gets piled-up near the ZrO2/SiO2 interface. (C) 2004 Elsevier B.V. All rights reserved. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000222427700118 |
Publication Date |
2004-05-30 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
4 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.387; 2004 IF: 1.497 |
|
| |
Call Number |
UA @ lucian @ c:irua:51976 |
Serial |
651 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Adriaensen, L.; Vangaever, F.; Gijbels, R. |
|
| |
Title |
Organic SIMS: the influence of time on the ion yield enhancement by silver and gold deposition |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
231/232 |
Issue |
|
Pages |
256-260 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000222427700049 |
Publication Date |
2004-04-28 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.387; 2004 IF: 1.497 |
|
| |
Call Number |
UA @ lucian @ c:irua:46804 |
Serial |
2510 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Lenaerts, J.; Gijbels, R.; van Vaeck, L.; Verlinden, G.; Geuens, I. |
|
| |
Title |
Imaging TOF-SIMS for the surface analysis of silver halide microcrystals |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
203/204 |
Issue |
|
Pages |
614-619 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000180527300138 |
Publication Date |
2002-12-30 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
7 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.387; 2003 IF: 1.284 |
|
| |
Call Number |
UA @ lucian @ c:irua:51974 |
Serial |
1556 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
de Witte, H.; Conard, T.; Vandervorst, W.; Gijbels, R. |
|
| |
Title |
Ion-bombardment artifact in TOF-SIMS analysis of ZrO2/SiO2/Si stacks |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
203 |
Issue |
|
Pages |
523-526 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
We analyzed ultra-thin ZrO2/SiO2/Si gate dielectrics under post-deposition anneals in dry O-2 at temperatures from 500 to 700 degreesC. TOF-SIMS profiling of ZrO2/SiO2/Si stacks is hampered by many sputter induced artifacts. The depletion of oxygen leads to a decrease in SIMS intensities. However, preferential sputtering is accompanied by transport of the depleted species towards the surface. Due to recoil implantation oxygen gets piled-up near the ZrO2/SiO2 interface. Either normal or radiation-enhanced diffusion transports oxygen back to the surface. Simultaneously also segregation of zirconium towards and through the interface is observed, resulting in a large zirconium tail in the underlying silicon substrate. (C) 2002 Elsevier Science B.V. All rights reserved. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
Elsevier science bv |
Place of Publication |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
000180527300119 |
Publication Date |
2002-12-30 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
15 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.387; 2003 IF: 1.284 |
|
| |
Call Number |
UA @ lucian @ c:irua:51975 |
Serial |
1743 |
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| Permanent link to this record |
| |
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| |
|
Author |
Vasiliev, A.L.; Stepantsov, E.A.; Ivanov, Z.G.; Verbist, K.; Van Tendeloo, G.; Olsson, E. |
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| |
Title |
The microstructure and interfaces of intermediate layers in sapphire bicrystals |
Type |
A1 Journal article |
| |
Year |
1997 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
119 |
Issue |
|
Pages |
215-218 |
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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 |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
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| |
Language |
|
Wos |
A1997YC74900006 |
Publication Date |
0000-00-00 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.387; 1997 IF: 0.873 |
|
| |
Call Number |
UA @ lucian @ c:irua:21450 |
Serial |
2055 |
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| Permanent link to this record |
| |
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| |
|
Author |
Nematollahi, P.; Neyts, E.C. |
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| |
Title |
A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
439 |
Issue |
439 |
Pages |
934-945 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
In this study, we performed density functional theory (DFT) calculations to investigate different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective BC2N nanostructures as well as the analysis of the structural and electronic properties. The structures of all the complexes are optimized and characterized by frequency calculations at the M062X/6-31G* computational level. Also, The electronic structures and thermodynamic parameters of adsorbed CO and O-2 molecules over Si-doped BC2N nanostructures are examined in detail. Moreover, to investigate the curvature effect on the CO oxidation reaction, all the adsorption and CO oxidation reactions on a finite-sized armchair (6,6) Si-BC2NNT are also studied. Our results indicate that there can be two possible pathways for the CO oxidation with O-2 molecule: O-2(g) + CO(g) -> O-2(ads) + CO(ads) -> CO2(g) + O-(ads) and O-(ads) + CO(g) -> CO2(g). The first reaction proceeds via the Langmuir-Hinshelwood (LH) mechanism while the second goes through the Eley-Rideal (ER) mechanism. On the other hand, by increasing the tube diameter, the energy barrier increases due to the strong adsorption energy of the O-2 molecule which is related to its dissociation over the tube surface. Our calculations indicate that the two step energy barrier of the oxidation reaction over Si-BC2NNS is less than that over the Si-BC2NNT. Hence, Si-BC2NNS may serve as an efficient and highly activated substrate to CO oxidation rather than (4,4) Si-BC2NNT. (C) 2018 Elsevier B.V. All rights reserved. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
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| |
Language |
|
Wos |
000427457100112 |
Publication Date |
2018-01-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
8 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.387 |
|
| |
Call Number |
UA @ lucian @ c:irua:150745 |
Serial |
4960 |
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| Permanent link to this record |
| |
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| |
|
Author |
Aydin, H.; Bacaksiz, C.; Yagmurcukardes, N.; Karakaya, C.; Mermer, O.; Can, M.; Senger, R.T.; Sahin, H.; Selamet, Y. |
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| |
Title |
Experimental and computational investigation of graphene/SAMs/n-Si Schottky diodes |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
428 |
Issue |
428 |
Pages |
1010-1017 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We have investigated the effect of two different self-assembled monolayers (SAMs) on electrical characteristics of bilayer graphene (BLG)/n-Si Schottky diodes. Novel 4“bis(diphenylamino)-1, 1':3”-terpheny1-5' carboxylic acids (TPA) and 4,4-di-9H-carbazol-9-y1-1,1':3'1'-terpheny1-5' carboxylic acid (CAR) aromatic SAMs have been used to modify n-Si surfaces. Cyclic voltammetry (CV) and Kelvin probe force microscopy (KPFM) results have been evaluated to verify the modification of n-Si surface. The current-voltage (I-V) characteristics of bare and SAMs modified devices show rectification behaviour verifying a Schottky junction at the interface. The ideality factors (n) from ln(I)-V dependences were determined as 2.13,1.96 and 2.07 for BLG/n-Si, BLG/TPA/n-Si and BLG/CAR/n-Si Schottky diodes, respectively. In addition, Schottky barrier height (SBH) and series resistance (Rs) of SAMs modified diodes were decreased compared to bare diode due to the formation of a compatible interface between graphene and Si as well as n-n interaction between aromatic SAMs and graphene. The CAR-based device exhibits better diode characteristic compared to the TPA-based device. Computational simulations show that the BLG/CAR system exhibits smaller energy-level-differences than the BLG/TPA, which supports the experimental findings of a lower Schottky barrier and series resistance in BLG/CAR diode. (C) 2017 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
000415227000128 |
Publication Date |
2017-09-29 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
|
|
| |
Notes |
; This work was supported by TUBITAK (The Scientific and Technical Research Council of Turkey) with project number 112T946. We also thank AQuReC (Applied Quantum Research Center) for Raman measurements. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Bilim Akademisi The Science Academy, Turkey under the BAGEP program. ; |
Approved |
Most recent IF: 3.387 |
|
| |
Call Number |
UA @ lucian @ c:irua:154608UA @ admin @ c:irua:154608 |
Serial |
5101 |
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| Permanent link to this record |
| |
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| |
|
Author |
Sathiyamoorthy, S.; Girijakumari, G.; Kannan, P.; Venugopal, K.; Thiruvottriyur Shanmugam, S.; Veluswamy, P.; De Wael, K.; Ikeda, H. |
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| |
Title |
Tailoring the functional properties of polyurethane foam with dispersions of carbon nanofiber for power generator applications |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
449 |
Issue |
449 |
Pages |
507-513 |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
To produce effective thermoelectric nanocomposites, carbon nanofibers (CNF) incorporated polyurethane (PU) foams with nanocomposites are prepared via in-situ polymerization method to create a synergy that would produce a high thermopower. The formation mechanism of foams, the reaction kinetics, and the physical properties such as density and water absorption studied before and after CNF incorporation. The microscopy images showed a uniform dispersion of CNF in the PU matrix of the prepared foams. Spectroscopic studies such as X-ray photoelectron and laser Raman spectroscopy suggested the existence of a tight intermolecular binding interaction between the carbon nanofibers and the PU matrix in the prepared composite foams. It found that the thermopower is directly dependent on the concentration of carbon nanofiber since, with rising concentration of 1%3%, the coefficient values increased from 1.2 μV/K to 11.9 μV/K respectively, a value higher than that of earlier report. This unique nanocomposite offers a new opportunity to recycle waste heat in portable/wearable electronics and other applications, which will broaden the development of low weight and mechanical flexibility. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000438025400064 |
Publication Date |
2018-02-06 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
4 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 3.387 |
|
| |
Call Number |
UA @ admin @ c:irua:151287 |
Serial |
5868 |
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| Permanent link to this record |
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| |
|
Author |
Nematollahi, P.; Neyts, E.C. |
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| |
Title |
Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT study |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
496 |
Issue |
496 |
Pages |
143618 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts. |
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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 |
000488957400004 |
Publication Date |
2019-08-12 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.387 |
|
| |
Call Number |
UA @ admin @ c:irua:163695 |
Serial |
6294 |
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| Permanent link to this record |
| |
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Author |
Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. |
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| |
Title |
Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
537 |
Issue |
|
Pages |
147775 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence. |
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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 |
000582798700006 |
Publication Date |
2020-09-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; |
Approved |
Most recent IF: 3.387 |
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| |
Call Number |
UA @ admin @ c:irua:174299 |
Serial |
6683 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.; Kim, D.; Mortazavi, B. |
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| |
Title |
Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
540 |
Issue |
1 |
Pages |
148289 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane stiness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its stiness reduces in BL-ZnSb. |
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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 |
000599883200005 |
Publication Date |
2020-11-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
|
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| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; |
Approved |
Most recent IF: 3.387 |
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| |
Call Number |
UA @ admin @ c:irua:174956 |
Serial |
6688 |
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| Permanent link to this record |
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Author |
Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H. |
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| |
Title |
Stable Janus TaSe₂ single-layers via surface functionalization |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
538 |
Issue |
|
Pages |
148064 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. |
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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 |
000595860900001 |
Publication Date |
2020-10-16 |
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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 |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.387 |
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| |
Call Number |
UA @ admin @ c:irua:174964 |
Serial |
6699 |
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| Permanent link to this record |
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Author |
Volykhov, A.A.; Frolov, A.S.; Neudachina, V.S.; Vladimirova, N.V.; Gerber, E.; Callaert, C.; Hadermann, J.; Khmelevsky, N.O.; Knop-Gericke, A.; Sanchez-Barriga, J.; Yashina, L.V. |
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Title |
Impact of ordering on the reactivity of mixed crystals of topological insulators with anion substitution: Bi₂SeTe₂ and Sb₂SeTe₂ |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
541 |
Issue |
|
Pages |
148490 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Three-dimensional topological insulators are exotic materials with unique properties. Tetradymite type binary chalcogenides of bismuth and antimony, as well as their mixed crystals, belong to prototypical TIs. Potential device applications of these materials require in-depth knowledge of their stability in the ambient atmosphere and other media maintained during their processing. Here we investigated the reactivity of mixed crystals with anion substitution, Bi-2(Se1-xTex)(3) and Sb2(Se1-xTex)(3), towards molecular oxygen using both in situ and ex situ X-ray photoelectron spectroscopy. The results indicate that, in contrast to cation substitution, partial substitution of tellurium by selenium atoms leads to anomalously high surface reactivity, which even exceeds that of the most reactive binary constituent. We attribute this effect to anion ordering that essentially modifies the bond geometry, especially the respective bond angles as modeled by DFT. |
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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 |
000608492900003 |
Publication Date |
2020-11-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.387 |
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| |
Call Number |
UA @ admin @ c:irua:176067 |
Serial |
6728 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Ziabari, A.A.; Khatibani, A.B.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
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Title |
Adsorption of habitat and industry-relevant molecules on the MoSi₂N₄ monolayer |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
564 |
Issue |
|
Pages |
150326 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The adsorption of various environmental gas molecules, including H-2, N-2, CO, CO2, O-2, NO, NO2, SO2 H2O, H2S, NH3 and CH4, on the surface of the recently synthesized two dimensional MoSi2N4 (MSN) monolayer has been investigated by means of spin-polarized first-principles calculations. The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. Due to the weak interaction between molecules studied with the MSN monolayer surface, the adsorption energy is small and does not yield any significant distortion of the MSN lattice, i.e., the interaction between the molecules and MSN monolayer surface is physisorption. We find that all molecules are physisorbed on the MSM surface with small charge transfer, acting as either charge acceptors or donors. The MSN monolayer is a semiconductor with an indirect band gap of 1.79 eV. Our theoretical estimations reveal that upon adsorption of H-2, N-2, CO, CO2, NO, H2O, H2S, NH3 and CH4 molecules, the semiconducting character of MSN monolayer is preserved and the band gap value is decreased to similar to 1.5 eV. However, the electronic properties of the MSN monolayer can be significantly altered by adsorption of O-2, NO and SO2, and a spin polarization with magnetic moments of 2, 1, 2 mu(B), respectively, can be introduced. Furthermore, we demonstrate that the band gap and the magnetic moment of adsorbed MSN monolayer can be significantly modulated by the concentration of NO and SO2 molecules. As the concentration of NO2 molecule increases, the magnetic moment increase from 1 mu(B) to 2 and 3 mu(B). In the case of the SO2 molecule with increasing of concentration, the band gap decreases from 1.2 eV to 1.1 and 0.9 eV. Obviously, our theoretical studies indicate that MSN monolayer-based sensor has a high application potential for O-2, NO, NO2 and SO2 detection. |
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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 |
000675534500002 |
Publication Date |
2021-06-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 3.387 |
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| |
Call Number |
UA @ admin @ c:irua:180421 |
Serial |
6970 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Khatibani, A.B.; Ziabari, A. abdolahzadeh; Ghergherehchi, M.; Nedaei, S.; Shayesteh, S.F.; Gogova, D. |
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Title |
Tunable electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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| |
Volume |
559 |
Issue |
|
Pages |
149862 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i. e., beneficial as spin filters and chemical sensors. |
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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 |
000655645300001 |
Publication Date |
2021-05-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 3.387 |
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| |
Call Number |
UA @ admin @ c:irua:179098 |
Serial |
7038 |
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| Permanent link to this record |
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Author |
Silva, A.L.M.; Carvalho, M.L.; Janssens, K.; Veloso, J.F.C.A. |
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Title |
A large area full-field EDXRF imaging system based on a THCOBRA gaseous detector |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
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Volume |
30 |
Issue |
2 |
Pages |
343-352 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
By taking advantage of the attractive features in terms of gain, position and energy resolution of the 2D-THCOBRA detector, a new large area Full-Field X-ray Fluorescence Imaging (FF-XRFI) system for EDXRF imaging applications was developed. The proposed FF-XRFI system has an active area of 10 x 10 cm(2) and can be used to examine macroscopic samples with a moderately good energy resolution (< 1.6 keV FWHM at 8 keV) and a suitable spatial resolution (similar to 500 mu m FWHM). This combination of characteristics allows us to record elemental distribution maps from the surface of different sample types by combining image and energy information. Two different approaches were used for X-ray optics, one based on a single pinhole and another based on a parallel multiple-hole collimator. To illustrate the system capabilities, some sample examples were imaged and studied. |
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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 |
000349145700003 |
Publication Date |
2014-10-24 |
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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 |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.379 |
Times cited |
11 |
Open Access |
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Notes |
; The authors thank Stijn Legrand for acquisition of the MAXRF maps shown in Fig. 15. This work was partially supported by projects CERN/FP/123604/2011 FEDER, COMPETE and FCT (Lisbon) programs. A. L. M. Silva is supported by the QREN programme Mais Centro – Programa Operacional Regional do Centro, FEDER and COMPETE, through the project Biomaterials for Regenerative Medicine (CENTRO-07-ST24-FEDER-002030). ; |
Approved |
Most recent IF: 3.379; 2015 IF: 3.466 |
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Call Number |
UA @ admin @ c:irua:125297 |
Serial |
5452 |
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| Permanent link to this record |
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Author |
Monico, L.; Janssens, K.; Alfeld, M.; Cotte, M.; Vanmeert, F.; Ryan, C.G.; Falkenberg, G.; Howard, D.L.; Brunetti, B.G.; Miliani, C. |
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Title |
Full spectral XANES imaging using the Maia detector array as a new tool for the study of the alteration process of chrome yellow pigments in paintings by Vincent van Gogh |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
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| |
Volume |
30 |
Issue |
3 |
Pages |
613-626 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
A combination of synchrotron radiation (SR) micro X-ray fluorescence (m-XRF) and XRF mode X-ray absorption near edge structure (XANES) measurements at the Cr K-edge already allowed us to establish that the photo-reduction of chromates to Cr(III) compounds is the cause of darkening of chrome yellow pigments (PbCr1-xSxO4, 0 <= x <= 0.8) in a number of paintings by Vincent van Gogh and in corresponding artificially aged paint models. A silicon drift detector (SDD) was employed to record the Cr-K XRF radiation in these X-ray micro beam-based measurements. However, in view of the limited count rate capabilities and collection solid angle of a single device, m-XRF and m-XANES employing single element SDDs (or similar) are primarily suited for collection of spectral data from individual points. Additionally, collection of XRF maps via point-by-point scanning with relatively long dwell times per point is possible but is usually confined to small areas. The development of the 384 silicon-diode array Maia XRF detector has provided valuable solutions in terms of data acquisition rate, allowing for full spectral (FS) XANES imaging in XRF mode, i.e., where spectroscopic information is available at each pixel in the scanned map. In this paper, the possibilities of SR Cr K-edge FS-XANES imaging in XRF mode using the Maia detector are examined as a new data collection strategy to study the speciation and distribution of alteration products of lead chromate-based pigments in painting materials. The results collected from two micro-samples taken from two Van Gogh paintings and an aged paint model show the possibility to perform FS-XANES imaging in practical time frames (from several minutes to a few hours) by scanning regions of sample sizes of the same order (more than 500 mm). The sensitivity and capabilities of FS-XANES imaging in providing representative chemical speciation information at the microscale (spatial resolution from similar to 2 to 0.6 mm) over the entire scanned area are demonstrated by the identification of Cr(OH) 3, Cr(III) sulfates and/or Cr(III) organometallic compounds in the corresponding phase maps, as alteration products. Comparable Cr-speciation results were obtained by performing equivalent higher spatial resolution SR m-XRF/single-point m-XANES analysis using a more conventional SDD from smaller regions of interest of each sample. Thus, large-area XRF mode FS-XANES imaging (Maia detector) is here proposed as a valuable and complementary data collection strategy in relation to “ zoomed-in” high-resolution m-XRF mapping and single-point m-XANES analysis (SDD). |
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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 |
000350650800006 |
Publication Date |
2014-12-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.379 |
Times cited |
28 |
Open Access |
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| |
Notes |
; This research was supported by the Interuniversity Attraction Poles Programme – Belgian Science Policy (S2-ART project S4DA), GOA “SOLARPAINT” (Research Fund University of Antwerp, Belgium) and FWO (Brussels, Belgium) project no. G.0C12.13, G.0704.08 and G.01769.09. Support from the Italian projects PRIN (SICH Sustainability in Cultural Heritage: from diagnosis to the development of innovative system for consolidation, cleaning and protection) and PON (ITACHA Italian advanced technologies for cultural heritage applications) is also acknowledged. For the grants received thanks are expressed to ESRF (experiments EC-799, EC-1051) and DESY (experiment H-20000043). Part of this research was undertaken at the XFM beamline at the Australian Synchrotron, Victoria, Australia (experiment M4604). LM acknowledges the CNR for the financial support received in the framework of the Short Term Mobility Programme 2013. Thanks are expressed to Ella Hendriks (Van Gogh Museum, Amsterdam), Muriel Geldof (Cultural Heritage Agency of The Netherlands) and Margje Leeuwestein (Kroller-Muller Museum, Otterlo) for selecting and sharing the information on the cross-section taken from the paintings The Bedroom and Falling Leaves (Les Alyscamps). All the staff of the Van Gogh Museum and the Kroller-Muller Museum are acknowledged for their agreeable cooperation. ; |
Approved |
Most recent IF: 3.379; 2015 IF: 3.466 |
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| |
Call Number |
UA @ admin @ c:irua:125475 |
Serial |
5628 |
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| Permanent link to this record |
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Author |
Ceglia, A.; Nuyts, G.; Meulebroeck, W.; Cagno, S.; Silvestri, A.; Zoleo, A.; Nys, K.; Janssens, K.; Thienpont, H.; Terryn, H. |
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Title |
Iron speciation in soda-lime-silica glass: a comparison of XANES and UV-vis-NIR spectroscopy |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
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| |
Volume |
30 |
Issue |
7 |
Pages |
1552-1561 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Scientific analyses of ancient glasses have been carried out for many years using elemental chemical analysis. However, it is known that the control of the redox conditions in the glass melt has a strong implication on the final hue of glass because it affects Fe2+/SFe. Therefore an increasing number of studies on the redox conditions have been published in recent years by means of synchrotron based Xray absorption spectroscopy. This is a technique which is not easily accessible and requires dedicated facilities. In this paper we describe an alternative approach by means of optical absorption spectroscopy. We synthesised 10 soda-lime-silica glasses with known redox conditions and iron concentration to calibrate the absorption at 1100 nm as a function of Fe2+ concentration. The linear extinction coefficient was also determined. These glasses were also studied by means of X-ray Absorption Near Edge Structure (XANES) spectroscopy. Electron paramagnetic resonance spectroscopy was additionally used as an ancillary method to verify the quality of our data. Furthermore 28 samples from real archaeological samples were analysed by XANES and optical spectroscopy as a case study. The Fe2+/SFe values obtained were compared and demonstrated that the two techniques were in good agreement with each other. Optical spectroscopy can be applied in situ with moderate sample preparation to determine the concentration of Fe2+. To investigate the redox conditions, especially as a first screening approach, this methodology is an important tool to take into consideration before applying more sophisticated techniques such as XANES, which is more elaborate and requires high-tech resources. |
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000356971900009 |
Publication Date |
2015-04-15 |
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0267-9477 |
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UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.379 |
Times cited |
20 |
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Notes |
; The research leading to these results has received funding from the European Union Seventh Framework Programme FP7/2007-2013 under grant agreement no. 265010. For more information please visit the NARNIA website: http:// narnia-itn.eu/. This work was partly supported by the Research Council of Norway through its Centres of Excellence funding scheme, project number 223268/ F50. We are grateful to the ESRF for granting beamtime and Dipanjan Banerjee for his help at the beamline. We are thankful to the R&D department of AGC Glass Europe, in particular Dr Benoit Cherdon, Dr Dominique Michiels and Ms Dominique Delleuze, for preparing glass for us and providing us the chemical information. A special thanks to M. Fialin for the help with EPMA measurements in CAMPARIS. We want to express our gratitude to F. Farges and A. Berry for sharing their XANES spectra with us. Thanks to Anne Isabelle for reading this paper and giving comments. Finally we are grateful to two anonymous reviewers who contributed to improve this paper. ; |
Approved |
Most recent IF: 3.379; 2015 IF: 3.466 |
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Call Number |
UA @ admin @ c:irua:127060 |
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5679 |
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