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Records |
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Author |
Li, K.; Idrissi, H.; Sha, G.; Song, M.; Lu, J.; Shi, H.; Wang, W.; Ringer, S.P.; Du, Y.; Schryvers, D. |
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Title |
Quantitative measurement for the microstructural parameters of nano-precipitates in Al-Mg-Si-Cu alloys |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Materials characterization |
Abbreviated Journal |
Mater Charact |
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| |
Volume  |
118 |
Issue |
118 |
Pages |
352-362 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Size, number density and volume fraction of nano-precipitates are important microstructural parameters controlling the strengthening of materials. In this work a widely accessible, convenient, moderately time efficient method with acceptable accuracy and precision has been provided for measurement of volume fraction of nano-precipitates in crystalline materials. The method is based on the traditional but highly accurate technique of measuring foil thickness via convergent beam electron diffraction. A new equation is proposed and verified with the aid of 3-dimensional atom probe (3DAP) analysis, to compensate for the additional error resulted from the hardly distinguishable contrast of too short incomplete precipitates cut by the foil surface. The method can be performed on a regular foil specimen with a modem LaB6 or field-emission-gun transmission electron microscope. Precisions around +/- 16% have been obtained for precipitate volume fractions of needle-like beta ''/C and Q precipitates in an aged Al-Mg-Si-Cu alloy. The measured number density is dose to that directly obtained using 3DAP analysis by a misfit of 45%, and the estimated precision for number density measurement is about +/- 11%. The limitations of the method are also discussed. |
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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 |
000383292000042 |
Publication Date |
2016-06-07 |
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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 |
1044-5803 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.714 |
Times cited |
9 |
Open Access |
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Notes |
This work is financially supported by National Natural Science Foundation of China (51501230 and 51531009) and Postdoctoral Science Foundation of Central South University (502042057). H.I. acknowledges the IAP program of the Belgian State Federal Office for Scientific, Technical and Cultural Affairs under Contract No. P7/21 and FWO project G.0576.09N. |
Approved |
Most recent IF: 2.714 |
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| |
Call Number |
EMAT @ emat @ c:irua:137171 |
Serial |
4334 |
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| Permanent link to this record |
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Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
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| |
Title |
Atomic-scale mechanisms of plasma-assisted elimination of nascent base-grown carbon nanotubes |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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| |
Volume |
118 |
Issue |
118 |
Pages |
452-457 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Selective etching allows for obtaining carbon nanotubes with a specific chirality. While plasma-assisted etching has already been used to separate metallic tubes from their semiconducting counterparts, little is known about the nanoscale mechanisms of the etching process. We combine (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations to study H-etching of CNTs. In particular, during the hydrogenation and subsequent etching of both the carbon cap and the tube, they sequentially transform to different carbon nanostructures, including carbon nanosheet, nanowall, and polyyne chains, before they are completely removed from the surface of a substrate-bound Ni-nanocluster.We also found that onset of the etching process is different in the cases of the cap and the tube, although the overall etching scenario is similar in both cases. The entire hydrogenation/etching process for both cases is analysed in detail, comparing with available theoretical and experimental evidences. |
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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 |
000401120800053 |
Publication Date |
2017-03-26 |
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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 |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.337 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
U. K. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 6.337 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:141915 |
Serial |
4531 |
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| Permanent link to this record |
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Author |
Li, L.; Kong, X.; Leenaerts, O.; Chen, X.; Sanyal, B.; Peeters, F.M. |
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Title |
Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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| |
Volume |
118 |
Issue |
118 |
Pages |
285-290 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone. (C) 2017 Elsevier Ltd. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000401120800033 |
Publication Date |
2017-03-16 |
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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 |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
36 |
Open Access |
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Notes |
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Approved |
Most recent IF: 6.337 |
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Call Number |
UA @ lucian @ c:irua:143726 |
Serial |
4588 |
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| Permanent link to this record |
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Author |
Singh, S.K.; Costamagna, S.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Melting of partially fluorinated graphene : from detachment of fluorine atoms to large defects and random coils |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
118 |
Issue |
8 |
Pages |
4460-4464 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermomechanically more stable than graphene but at T-m approximate to 2800 K FFG transits to random coils which is almost 2 times lower than the melting temperature of graphene, i.e., 5300 K. For fluorinated graphene up to 30% ripples causes detachment of individual F-atoms around 2000 K, while for 40%-60% fluorination large defects are formed beyond 1500 K and beyond 60% of fluorination F-atoms remain bonded to graphene until melting. The results agree with recent experiments on the dependence of the reversibility of the fluorination process on the percentage of fluorination. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000332188100069 |
Publication Date |
2014-01-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.536 |
Times cited |
16 |
Open Access |
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Notes |
; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-VI). Financial support from the Collaborative program MINCyT (Argentina)-FWO(Belgium) is also acknowledged. ; |
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
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Call Number |
UA @ lucian @ c:irua:128874 |
Serial |
4600 |
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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 |
| |
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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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 |
000515321700032 |
Publication Date |
2019-12-04 |
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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 |
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 |
Bafekry, A.; Stampfl, C.; Faraji, M.; Yagmurcukardes, M.; Fadlallah, M.M.; Jappor, H.R.; Ghergherehchi, M.; Feghhi, S.A.H. |
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Title |
A Dirac-semimetal two-dimensional BeN4 : thickness-dependent electronic and optical properties |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
118 |
Issue |
20 |
Pages |
203103 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the recent experimental realization of a two-dimensional (2D) BeN4 monolayer, in this study we investigate the structural, dynamical, electronic, and optical properties of a monolayer and few-layer BeN4 using first-principles calculations. The calculated phonon band dispersion reveals the dynamical stability of a free-standing BeN4 layer, while the cohesive energy indicates the energetic feasibility of the material. Electronic band dispersions show that monolayer BeN4 is a semi-metal whose conduction and valence bands touch each other at the Sigma point. Our results reveal that increasing the layer number from single to six-layers tunes the electronic nature of BeN4. While monolayer and bilayer structures display a semi-metallic behavior, structures thicker than that of three-layers exhibit a metallic nature. Moreover, the optical parameters calculated for monolayer and bilayer structures reveal that the bilayer can absorb visible light in the ultraviolet and visible regions better than the monolayer structure. Our study investigates the electronic properties of Dirac-semimetal BeN4 that can be an important candidate for applications in nanoelectronic and optoelectronic. Published under an exclusive license by AIP Publishing. |
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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 |
000691329900002 |
Publication Date |
2021-05-20 |
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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 |
0003-6951; 1077-3118 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.411 |
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Call Number |
UA @ admin @ c:irua:181725 |
Serial |
6980 |
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Author |
Bafekry, A.; Sarsari, I.A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Nguyen, V.; Ghergherehchi, M. |
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Title |
Electronic and magnetic properties of two-dimensional of FeX (X = S, Se, Te) monolayers crystallize in the orthorhombic structures |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
118 |
Issue |
14 |
Pages |
143102 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this Letter, we explore the lattice, dynamical stability, and electronic and magnetic properties of FeTe bulk and FeX (X=S, Se, Te) monolayers using the density functional calculations. The phonon dispersion relation, elastic stability criteria, and cohesive energy results show the stability of studied FeX monolayers. The mechanical properties reveal that all FeX monolayers have a brittle nature. Furthermore, these structures are stable as we move down the 6A group in the periodic table, i.e., from S, Se, and Te. The stability and work function decrease as the electronegativity decreases. The spin-polarized electronic structures demonstrate that the FeTe monolayer has a total magnetization of 3.8 mu (B), which is smaller than the magnetization of FeTe bulk (4.7 mu (B)). However, FeSe and FeS are nonmagnetic monolayers. The FeTe monolayer can be a good candidate material for spin filter applications due to its electronic and magnetic properties. This study highlights the bright prospect for the application of FeX monolayers in electronic structures. |
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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 |
000637703700001 |
Publication Date |
2021-04-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
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| |
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.411 |
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Call Number |
UA @ admin @ c:irua:177731 |
Serial |
6985 |
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Author |
Van Grieken, R.; Van de Velde, R.; Robberecht, H. |
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Title |
Sample contamination from a commercial grinding unit |
Type |
A1 Journal article |
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Year |
1980 |
Publication |
Analytica chimica acta |
Abbreviated Journal |
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Volume |
118 |
Issue |
1 |
Pages |
137-143 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The contamination of ground samples by a commercially available Lovibond McCrone Micronizing Mill is discussed. Tracer and weighing experiments showed that abrasion of corundum grinding elements was important, introducing 620 mg of abrasion products per minute of wet grinding. Agate grinding elements were abraded at ⩽6 mg min-1. The abrasion products and grinding elements were analyzed by x-ray fluorescence, spark-source mass spectrometry and neutron activation analysis. Contamination in trace element analysis of geological materials is likely to be negligible for agate grinding elements and, except for a few transition metals, also for corundum grinding elements. Contamination of typical biological samples is significant for a few elements even when agate elements are used, and is absolutely prohibitive for trace analysis when corundum elements are used. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
A1980JZ95100016 |
Publication Date |
2002-07-25 |
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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 |
0003-2670; 1873-4324 |
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:116436 |
Serial |
8492 |
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Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
Ab initio study of shallow acceptors in bixbyite V2O3 |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
117 |
Issue |
117 |
Pages |
015703 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity. |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000347958600067 |
Publication Date |
2015-01-05 |
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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 |
0021-8979;1089-7550; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
3 |
Open Access |
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Notes |
FWO G015013; Hercules |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
c:irua:122728 |
Serial |
35 |
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Author |
Phung, Q.M.; Vancoillie, S.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A. |
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Title |
Atomic layer deposition of ruthenium on a titanium nitride surface : a density functional theory study |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
117 |
Issue |
38 |
Pages |
19442-19453 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)(2)), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp, and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp2 precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp2 precursors on the TiN(100) surface. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000330162500022 |
Publication Date |
2013-08-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.536 |
Times cited |
6 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
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| |
Call Number |
UA @ lucian @ c:irua:114855 |
Serial |
170 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M. |
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Title |
Boron nitride mono layer : a strain-tunable nanosensor |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
| |
Volume |
117 |
Issue |
25 |
Pages |
13261-13267 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
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| |
Language |
|
Wos |
000321236400041 |
Publication Date |
2013-06-03 |
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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 |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.536 |
Times cited |
38 |
Open Access |
|
|
| |
Notes |
; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Funding of the Flemish government. AS. would like to thank the Universiteit Antwerpen for its hospitality. ; |
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
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| |
Call Number |
UA @ lucian @ c:irua:109829 |
Serial |
249 |
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| Permanent link to this record |
| |
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| |
|
Author |
Zhao, S.-X.; Zhang, Y.-R.; Gao, F.; Wang, Y.-N.; Bogaerts, A. |
|
| |
Title |
Bulk plasma fragmentation in a C4F8 inductively coupled plasma : a hybrid modelling study |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
| |
Volume |
117 |
Issue |
117 |
Pages |
243303 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
A hybrid model is used to investigate the fragmentation of C4F8 inductive discharges. Indeed, the resulting reactive species are crucial for the optimization of the Si-based etching process, since they determine the mechanisms of fluorination, polymerization, and sputtering. In this paper, we present the dissociation degree, the density ratio of F vs. CxFy (i.e., fluorocarbon (fc) neutrals), the neutral vs. positive ion density ratio, details on the neutral and ion components, and fractions of various fc neutrals (or ions) in the total fc neutral (or ion) density in a C4F8 inductively coupled plasma source, as well as the effect of pressure and power on these results. To analyze the fragmentation behavior, the electron density and temperature and electron energy probability function (EEPF) are investigated. Moreover, the main electron-impact generation sources for all considered neutrals and ions are determined from the complicated C4F8 reaction set used in the model. The C4F8 plasma fragmentation is explained, taking into account many factors, such as the EEPF characteristics, the dominance of primary and secondary processes, and the thresholds of dissociation and ionization. The simulation results are compared with experiments from literature, and reasonable agreement is obtained. Some discrepancies are observed, which can probably be attributed to the simplified polymer surface kinetics assumed in the model. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
|
Wos |
000357613900009 |
Publication Date |
2015-06-30 |
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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 |
0021-8979;1089-7550; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.068 |
Times cited |
11 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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| |
Call Number |
c:irua:126477 |
Serial |
261 |
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| Permanent link to this record |
| |
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| |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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| |
Title |
Electronic structure and electric quadrupoles of a polymerized chain in solid AC60 |
Type |
A1 Journal article |
| |
Year |
2001 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
|
| |
Volume |
117 |
Issue |
|
Pages |
739-743 |
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| |
Keywords |
A1 Journal article; 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 |
|
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
|
Wos |
000167538300010 |
Publication Date |
2002-07-25 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0038-1098; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.554 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.554; 2001 IF: 1.381 |
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| |
Call Number |
UA @ lucian @ c:irua:36881 |
Serial |
1009 |
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| Permanent link to this record |
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| |
|
Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
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| |
Title |
First-principles study of carbon impurities in CuInSe2 and CuGaSe2, present in non-vacuum synthesis methods |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
| |
Volume |
117 |
Issue |
117 |
Pages |
015104 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
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| |
Language |
|
Wos |
000347958600055 |
Publication Date |
2015-01-07 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-8979;1089-7550; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.068 |
Times cited |
6 |
Open Access |
|
|
| |
Notes |
FWO G015013; Hercules |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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| |
Call Number |
c:irua:122064 |
Serial |
1215 |
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| Permanent link to this record |
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| |
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Author |
Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D. |
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| |
Title |
Graphane- and fluorographene-based quantum dots |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
| |
Volume |
117 |
Issue |
31 |
Pages |
16242-16247 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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| |
Language |
|
Wos |
000323082300046 |
Publication Date |
2013-07-15 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.536 |
Times cited |
14 |
Open Access |
|
|
| |
Notes |
FWO; GOW; Hercules |
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
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| |
Call Number |
UA @ lucian @ c:irua:109457 |
Serial |
1367 |
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| Permanent link to this record |
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| |
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Author |
Arsoski, V.; Tadić, M.; Peeters, F.M. |
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| |
Title |
Interband optical properties of concentric type-I nanorings in a normal magnetic field |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Acta physica Polonica: A: general physics, solid state physics, applied physics |
Abbreviated Journal |
Acta Phys Pol A |
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| |
Volume |
117 |
Issue |
5 |
Pages |
733-737 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Two concentric two-dimensional GaAs/(Al,Ga)As nanorings in a normal magnetic field are theoretically studied. The single-band effective mass approximation is adopted for both the electron and the hole states, and the analytical solutions are given. We find that the electronic single particle states are arranged in pairs, which exhibit anticrossings and the orbital momentum transitions in the energy spectrum when magnetic field increases. Their period is essentially determined by the radius of the outer ring. The oscillator strength for interband transitions is strongly reduced close to each anticrossing. We show that an optical excitonic Aharonov-Bohm effect may occur in concentric nanorings. |
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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 |
Warszawa |
Editor |
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| |
Language |
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Wos |
|
Publication Date |
0000-00-00 |
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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 |
0587-4246 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
0.469 |
Times cited |
|
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 0.469; 2010 IF: 0.467 |
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| |
Call Number |
UA @ lucian @ c:irua:83377 |
Serial |
1690 |
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| Permanent link to this record |
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| |
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Author |
Khalilov, U.; Pourtois, G.; Huygh, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A. |
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| |
Title |
New mechanism for oxidation of native silicon oxide |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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| |
Volume |
117 |
Issue |
19 |
Pages |
9819-9825 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Continued miniaturization of metal-oxide-semiconductor field-effect transistors (MOSFETs) requires an ever-decreasing thickness of the gate oxide. The structure of ultrathin silicon oxide films, however, critically depends on the oxidation mechanism. Using reactive atomistic simulations, we here demonstrate how the oxidation mechanism in hyperthermal oxidation of such structures may be controlled by the oxidation temperature and the oxidant energy. Specifically, we study the interaction of hyperthermal oxygen with energies of 15 eV with thin SiOx (x ≤ 2) films with a native oxide thickness of about 10 Å. We analyze the oxygen penetration depth probability and compare with results of the hyperthermal oxidation of a bare Si(100){2 × 1} (c-Si) surface. The temperature-dependent oxidation mechanisms are discussed in detail. Our results demonstrate that, at low (i.e., room) temperature, the penetrated oxygen mostly resides in the oxide region rather than at the SiOx|c-Si interface. However, at higher temperatures, starting at around 700 K, oxygen atoms are found to penetrate and to diffuse through the oxide layer followed by reaction at the c-Si boundary. We demonstrate that hyperthermal oxidation resembles thermal oxidation, which can be described by the DealGrove model at high temperatures. Furthermore, defect creation mechanisms that occur during the oxidation process are also analyzed. This study is useful for the fabrication of ultrathin silicon oxide gate oxides for metal-oxide-semiconductor devices as it links parameters that can be straightforwardly controlled in experiment (oxygen temperature, velocity) with the silicon oxide structure. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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| |
Language |
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Wos |
000319649100032 |
Publication Date |
2013-04-23 |
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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 |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.536 |
Times cited |
24 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
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| |
Call Number |
UA @ lucian @ c:irua:107989 |
Serial |
2321 |
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| Permanent link to this record |
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Author |
Li, L.L.; Xu, W.; Peeters, F.M. |
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| |
Title |
Optical conductivity of topological insulator thin films |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
117 |
Issue |
117 |
Pages |
175305 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We present a detailed theoretical study on the optoelectronic properties of topological insulator thin film (TITFs). The k . p approach is employed to calculate the energy spectra and wave functions for both the bulk and surface states in the TITF. With these obtained results, the optical conductivities induced by different electronic transitions among the bulk and surface states are evaluated using the energy-balance equation derived from the Boltzmann equation. We find that for Bi2Se3-based TITFs, three characteristic regimes for the optical absorption can be observed. (i) In the low radiation frequency regime (photon energy (h) over bar omega < 200 meV), the free-carrier absorption takes place due to intraband electronic transitions. An optical absorption window can be observed. (ii) In the intermediate radiation frequency regime (200 < (h) over bar omega < 300 meV), the optical absorption is induced mainly by interband electronic transitions from surface states in the valance band to surface states in the conduction band and an universal value sigma(0) = e(2) / (8<(h)over bar>) for the optical conductivity can be obtained. (iii) In the high radiation frequency regime ((h) over bar omega > 300 meV), the optical absorption can be achieved via interband electronic transitions from bulk and surface states in the valance band to bulk and surface states in the conduction band. A strong absorption peak can be observed. These interesting findings indicate that optical measurements can be applied to identify the energy regimes of bulk and surface states in the TITF. (C) 2015 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
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Wos |
000354984100615 |
Publication Date |
2015-05-06 |
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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 |
0021-8979;1089-7550; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.068 |
Times cited |
9 |
Open Access |
|
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| |
Notes |
; This work was supported by the National Natural Science Foundation of China (Grant No. 11304316), Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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| |
Call Number |
c:irua:126412 |
Serial |
2473 |
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| Permanent link to this record |
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| |
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Author |
Tadić, M.; Arsoski, V.; Čukarić, N.; Peeters, F.M. |
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| |
Title |
The optical excitonic Aharonov-Bohm effect in a few nanometer wide type-I nanorings |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Acta physica Polonica: A: general physics, solid state physics, applied physics |
Abbreviated Journal |
Acta Phys Pol A |
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| |
Volume |
117 |
Issue |
6 |
Pages |
974-977 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The optical excitonic Aharonov-Bohm effect in type-1 three-dimensional (In, Ga)As/GaAs nanorings in theoretically explored. The single-particle states of the electron and the hole are extracted from the effective mass theory in the presence of inhomogeneous strain, and an exact numerical diagonalization approach is used to compute the exciton states and the oscillator strength fx for exciton recombination. We studied both the large lithographically-defined and small self-assembled rings. Only in smaller self-assembled nanorings we found optical excitonic AharonovBohm effect. Those oscillations are established by anticrossings between the optically active exciton states with zero orbital momentum. In lithographically defined rings, whose average radius is 33 nm, fx shows no oscillations, whereas in the smaller self-assembled nanoring with average radius of 11.5 nm oscillations in fx for the ground exciton state are found as function of the magnetic field that is superposed on a linear dependence. These oscillations are smeared out at finite temperature, thus photoluminescence intensity exhibits step-like variation with magnetic field even at temperature as small as 4.2 K. |
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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 |
Warszawa |
Editor |
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| |
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
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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 |
0587-4246 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
0.469 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 0.469; 2010 IF: 0.467 |
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| |
Call Number |
UA @ lucian @ c:irua:84080 |
Serial |
2474 |
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| Permanent link to this record |
| |
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| |
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Author |
Snoeckx, R.; Aerts, R.; Tu, X.; Bogaerts, A. |
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| |
Title |
Plasma-based dry reforming : a computational study ranging from the nanoseconds to seconds time scale |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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| |
Volume |
117 |
Issue |
10 |
Pages |
4957-4970 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
We present a computational study for the conversion of CH4 and CO2 into value-added chemicals, i.e., the so-called dry reforming of methane, in a dielectric barrier discharge reactor. A zero-dimensional chemical kinetics model is applied to study the plasma chemistry in a 1:1 CH4/CO2 mixture. The calculations are first performed for one microdischarge pulse and its afterglow, to study in detail the chemical pathways of the conversion. Subsequently, long time-scale simulations are carried out, corresponding to real residence times in the plasma, assuming a large number of consecutive microdischarge pulses, to mimic the conditions of the filamentary discharge regime in a dielectric barrier discharge (DBD) reactor. The conversion of CH4 and CO2 as well as the selectivity of the formed products and the energy cost and energy efficiency of the process are calculated and compared to experiments for a range of different powers and gas flows, and reasonable agreement is reached. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
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| |
Language |
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Wos |
000316308400010 |
Publication Date |
2013-02-18 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.536 |
Times cited |
118 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
|
| |
Call Number |
UA @ lucian @ c:irua:106516 |
Serial |
2628 |
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| Permanent link to this record |
| |
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| |
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Author |
Yusupov, M.; Bogaerts, A.; Huygh, S.; Snoeckx, R.; van Duin, A.C.T.; Neyts, E.C. |
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| |
Title |
Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
| |
Volume |
117 |
Issue |
11 |
Pages |
5993-5998 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H2O2 can break structurally important bonds of peptidoglycan (i.e., CO, CN, or CC bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000316773000056 |
Publication Date |
2013-02-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.536 |
Times cited |
59 |
Open Access |
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| |
Notes |
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Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
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| |
Call Number |
UA @ lucian @ c:irua:107154 |
Serial |
2636 |
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Author |
Marikutsa, A.V.; Rumyantseva, M.N.; Frolov, D.D.; Morozov, I.V.; Boltalin, A.I.; Fedorova, A.A.; Petukhov, I.A.; Yashina, L.V.; Konstantinova, E.A.; Sadovskaya, E.M.; Abakumov, A.M.; Zubavichus, Y.V.; Gaskov, A.M.; |
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Title |
Role of PdOx and RuOy clusters in oxygen exchange between nanocrystalline tin dioxide and the gas phase |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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| |
Volume |
117 |
Issue |
45 |
Pages |
23858-23867 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The effect of palladium- and ruthenium-based clusters on nanocrystalline tin dioxide interaction with oxygen was studied by temperature-programmed oxygen isotopic exchange with mass-spectrometry detection. The modification of aqueous sol-gel prepared SnO2 by palladium and, to a larger extent, by ruthenium, increases surface oxygen concentration on the materials. The revealed effects on oxygen exchange-lowering the threshold temperature, separation of surface oxygen contribution to the process, increase of heteroexchange rate and oxygen diffusion coefficient, decrease of activation energies of exchange and diffusion-were more intensive for Ru-modified SnO2 than in the case of SnO2/Pd. The superior promoting activity of ruthenium on tin dioxide interaction with oxygen was interpreted by favoring the dissociative O-2 adsorption and increasing the oxygen mobility, taking into account the structure and chemical composition of the modifier clusters. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000327110500046 |
Publication Date |
2013-10-04 |
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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 |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.536 |
Times cited |
20 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
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Call Number |
UA @ lucian @ c:irua:112706 |
Serial |
2924 |
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| Permanent link to this record |
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Author |
Titantah, J.T.; Pierleoni, C.; Ryckaert, J.-P. |
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Title |
Single chain elasticity and thermoelasticity of polyethylene |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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| |
Volume |
117 |
Issue |
19 |
Pages |
9028-9036 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Single-chain elasticity of polyethylene at theta point up to 90% of stretching with respect to its contour length is computed by Monte Carlo simulation of an atomistic model in continuous space. The elasticity law together with the free-energy and the internal energy variations with stretching are found to be very well represented by the wormlike chain model up to 65% of the chain elongation, provided the persistence length is treated as a temperature-dependent parameter. Beyond this value of elongation simple ideal chain models are not able to describe the Monte Carlo data in a thermodynamic consistent way. This study reinforces the use of the wormlike chain model to interpret experimental data on the elasticity of synthetic polymers in the finite extensibility regime, provided the chain is not yet in its fully stretched regime. Specific solvent effects on the elasticity law and the partition between energetic and entropic contributions to single chain elasticity are investigated. (C) 2002 American Institute of Physics. |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000178934700046 |
Publication Date |
2002-10-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.965 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
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| |
Call Number |
UA @ lucian @ c:irua:103862 |
Serial |
3018 |
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| Permanent link to this record |
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Author |
Zhao, C.X.; Xu, W.; Li, L.L.; Zhang, C.; Peeters, F.M. |
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Title |
Terahertz plasmon-polariton modes in graphene driven by electric field inside a Fabry-Perot cavity |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
117 |
Issue |
117 |
Pages |
223104 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present a theoretical study on plasmon-polariton modes in graphene placed inside an optical cavity and driven by a source-to-drain electric field. The electron velocity and electron temperature are determined by solving self-consistently the momentum-and energy-balance equations in which electron interactions with impurities, acoustic-, and optic-phonons are included. Based on many-body self-consistent field theory, we develop a tractable approach to study plasmon-polariton in an electron gas system. We find that when graphene is placed inside a Fabry-Perot cavity, two branches of the plasmon-polariton modes can be observed and these modes are very much optic-or plasmon-like. The frequencies of these modes depend markedly on driving electric field especially at higher resonant frequency regime. Moreover, the plasmon-polariton frequency in graphene is in terahertz (THz) bandwidth and can be tuned by changing the cavity length, gate voltage, and driving electric field. This work is pertinent to the application of graphene-based structures as tunable THz plasmonic devices. (C) 2015 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000356176100004 |
Publication Date |
2015-06-10 |
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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 |
0021-8979;1089-7550; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
13 |
Open Access |
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Notes |
; This work was supported by the Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. F.M.P. was a specially appointed Professor for foreign expert at the Chinese Academy of Sciences. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
c:irua:127076 |
Serial |
3507 |
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| Permanent link to this record |
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Author |
Berdiyorov, G.R.; Bahlouli, H.; Peeters, F.M. |
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Title |
Theoretical study of electronic transport properties of a graphene-silicene bilayer |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
117 |
Issue |
117 |
Pages |
225101 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Electronic transport properties of a graphene-silicene bilayer system are studied using density-functional theory in combination with the nonequilibrium Green's function formalism. Depending on the energy of the electrons, the transmission can be larger in this system as compared to the sum of the transmissions of separated graphene and silicene monolayers. This effect is related to the increased electron density of states in the bilayer sample. At some energies, the electronic states become localized in one of the layers, resulting in the suppression of the electron transmission. The effect of an applied voltage on the transmission becomes more pronounced in the layered sample as compared to graphene due to the larger variation of the electrostatic potential profile. Our findings will be useful when creating hybrid nanoscale devices where enhanced transport properties will be desirable. (C) 2015 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000356176100040 |
Publication Date |
2015-06-10 |
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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 |
0021-8979;1089-7550; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
10 |
Open Access |
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Notes |
; H. B. and F. M. P. acknowledge support from King Fahd University of Petroleum and Minerals, Saudi Arabia, under the RG1329-1 and RG1329-2 DSR Projects. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
c:irua:127075 |
Serial |
3611 |
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| Permanent link to this record |
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Author |
Leys, F.E.; March, N.H.; Lamoen, D. |
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Title |
Thermodynamic consistency and integral equations for the liquid structure |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
117 |
Issue |
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Pages |
10726 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000179495000031 |
Publication Date |
2002-12-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
2.965 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
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Call Number |
UA @ lucian @ c:irua:41406 |
Serial |
3634 |
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| Permanent link to this record |
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Author |
Skaltsas, T.; Ke, X.; Bittencourt, C.; Tagmatarchis, N. |
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Title |
Ultrasonication induces oxygenated species and defects onto exfoliated graphene |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
117 |
Issue |
44 |
Pages |
23272-23278 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The effect of ultrasonication parameters, such as time and power applied, to exfoliate graphite in o-dichlorobenzene (o-DCB) and N-methyl-1,2-pyrrolidone (NMP) was examined. It was found that the concentration of graphene was higher in o-DCB, while its dispersibility was increased when sonication was applied for a longer period and/or at higher power. However, spectroscopic examination by X-ray photoelectron spectroscopy (XPS) revealed that ultrasonication causes defects and induces oxygen functional groups in the form of carboxylic acids and ethers/epoxides onto the graphene lattice. Additional proof for the latter arose from Raman, IR, and thermogravimetry studies. The carboxylic acids and ethers/epoxides onto exfoliated graphene were derived from air during ultrasonication and found independent of the solvent used for the exfoliation and the power and/or time ultrasonication applied. Quantitative evaluation of the amount of oxygenated species present on exfoliated graphene as performed by high-resolution XPS revealed that the relative oxygen percentage was higher when exfoliation was performed in NMP. Finally, the sonication time and/or power affected the oxygen content on exfoliated graphene, since extended ultrasonication resulted in a decrease in the oxygen content on exfoliated graphene, with a simultaneous increase of defected sp(3) carbon atoms. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000326845400090 |
Publication Date |
2013-10-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
65 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
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Call Number |
UA @ lucian @ c:irua:112710 |
Serial |
3797 |
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| Permanent link to this record |
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Author |
Matulis, A.; Peeters, F.M. |
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Title |
Wigner crystallization in the two electron quantum dot |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
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Volume |
117 |
Issue |
|
Pages |
655-660 |
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Keywords |
A1 Journal article; 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 |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000167475900006 |
Publication Date |
2002-07-25 |
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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 |
0038-1098; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.554 |
Times cited |
34 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.554; 2001 IF: 1.381 |
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Call Number |
UA @ lucian @ c:irua:37305 |
Serial |
3920 |
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Author |
Ackerman, M.L.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M.; Singh, S. |
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Title |
Anomalous dynamical behavior of freestanding graphene membranes |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
117 |
Issue |
117 |
Pages |
126801 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report subnanometer, high-bandwidth measurements of the out-of-plane (vertical) motion of atoms in freestanding graphene using scanning tunneling microscopy. By tracking the vertical position over a long time period, a 1000-fold increase in the ability to measure space-time dynamics of atomically thin membranes is achieved over the current state-of-the-art imaging technologies. We observe that the vertical motion of a graphene membrane exhibits rare long-scale excursions characterized by both anomalous mean-squared displacements and Cauchy-Lorentz power law jump distributions. |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000383171800010 |
Publication Date |
2016-09-13 |
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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 |
0031-9007 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
46 |
Open Access |
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Notes |
; The authors thank Theodore L. Einstein, Michael F. Shlesinger, and Woodrow L. Shew for their careful reading of the manuscript and insightful comments. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. P. M. T. was supported by the Office of Naval Research under Grant No. N00014-10-1-0181 and the National Science Foundation under Grant No. DMR-0855358. M.N.-A. was supported by Iran Science Elites Federation (ISEF) under Grant No. 11/66332. ; |
Approved |
Most recent IF: 8.462 |
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Call Number |
UA @ lucian @ c:irua:137125 |
Serial |
4347 |
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Author |
Kamaraj, B.; Purohit, R. |
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Title |
Mutational Analysis on Membrane Associated Transporter Protein (MATP) and Their Structural Consequences in Oculocutaeous Albinism Type 4 (OCA4)A Molecular Dynamics Approach |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of cellular biochemistry |
Abbreviated Journal |
J Cell Biochem |
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Volume |
117 |
Issue |
11 |
Pages |
2608-2619 |
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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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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000383626800017 |
Publication Date |
2016-03-28 |
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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 |
0730-2312 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.085 |
Times cited |
28 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.085 |
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Call Number |
UA @ lucian @ c:irua:144634 |
Serial |
4671 |
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| Permanent link to this record |
