| Records |
| Author |
Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M.; van Duin, A.T. |
| Title |
Stability of CH3 molecules trapped on hydrogenated sites of graphene |
Type |
A1 Journal article |
Year  |
2014 |
Publication |
Physica: B : condensed matter |
Abbreviated Journal |
Physica B |
| Volume |
455 |
Issue |
|
Pages |
60-65 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We study the effect of a hydrogen atom on the thermal stability of a trapped CH3 molecule on graphene using ReaxFF molecular dynamics simulations. Due to the hydrogen-molecule interaction, enhanced pinning of the CH3 molecule is observed when it is positioned adjacent to the graphene site with the hydrogen atom. We discuss the formation process of such a stable configuration, which originates from different adhesion and migration energies of the hydrogen atom and the CH3 molecule. We also studied the effect of the CH3-H configuration on the electronic transport properties of graphene nanoribbons using first principles density-functional calculations. We found that the formation of the CH3-H structure results in extra features in the transmission spectrum due to the formation of strongly localized states, which are absent when the CH3 molecule is trapped on pristine graphene. Our findings will be useful in exploiting gas sensing properties of graphene, especially for selective detection of individual molecules. (C) 2014 Elsevier B.V. All rights reserved. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
000344239200016 |
Publication Date |
2014-07-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0921-4526; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.386 |
Times cited |
5 |
Open Access |
|
| Notes |
; This work was supported by the European Science Foundation (ESF) under the EUROCORES Program Euro-GRAPHENE within the project CONGRAN and the Flemish Science Foundation (FWO-VI). A. van Duin acknowledges funding from the Air Force Office of Scientific Research (AFOSR) under Grant no. FA9550-10-1-0563 G. R. Berdiyorov acknowledges support from King Fahd University of Petroleum and Minerals, Saudi Arabia, under the RG1329-1 and RG1329-2 DSR projects. ; |
Approved |
Most recent IF: 1.386; 2014 IF: 1.319 |
| Call Number |
UA @ lucian @ c:irua:121193 |
Serial |
3124 |
| Permanent link to this record |
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| |
| Author |
Abreu, Y.; Cruz, C.M.; Pinera, I.; Leyva, A.; Cabal, A.E.; van Espen, P.; Van Remortel, N. |
| Title |
Hyperfine electric parameters calculation in Si samples implanted with 57Mn\rightarrow57Fe |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Physica: B : condensed matter |
Abbreviated Journal |
|
| Volume |
445 |
Issue |
|
Pages |
1-4 |
| Keywords |
A1 Journal article; Particle Physics Group; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Nowadays the electronic structure calculations allow the study of complex systems determining the hyperfine parameters measured at a probe atom, including the presence of crystalline defects. The hyperfine electric parameters have been measured by Mossbauer spectroscopy in silicon materials implanted with Mn-57 ->,Fe-57 ions, observing four main contributions to the spectra. Nevertheless, some ambiguities still remain in the Fe-57 Mossbauer spectra interpretation in this case, regarding the damage configurations and its evolution with annealing. In the present work several implantation environments are evaluated and the Fe-57 hyperfine parameters are calculated. The observed correlation among the studied local environments and the experimental observations is presented, and a tentative microscopic description of the behavior and thermal evolution of the characteristic defects local environments of the probe atoms concerning the location of vacancies and interstitial Si in the neighborhood of Fe-57 ions in substitutional and interstitial sites is proposed. (C) 2014 Elsevier B.V. All rights reserved |
| 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 |
|
Wos |
000336478700001 |
Publication Date |
2014-03-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0921-4526; 1873-2135 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:117697 |
Serial |
8046 |
| Permanent link to this record |
| |
|
| |
| Author |
Van de Put, M.L.; Vandenberghe, W.G.; Magnus, W.; Sorée, B. |
| Title |
An envelope function formalism for lattice-matched heterostructures |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physica: B : condensed matter |
Abbreviated Journal |
Physica B |
| Volume |
470-471 |
Issue |
470-471 |
Pages |
69-75 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The envelope function method traditionally employs a single basis set which, in practice, relates to a single material because the k.p matrix elements are generally only known in a particular basis. In this work, we defined a basis function transformation to alleviate this restriction. The transformation is completely described by the known inter-band momentum matrix elements. The resulting envelope function equation can solve the electronic structure in lattice matched heterostructures without resorting to boundary conditions at the interface between materials, while all unit-cell averaged observables can be calculated as with the standard envelope function formalism. In the case of two coupled bands, this heterostructure formalism is equivalent to the standard formalism while taking position dependent matrix elements. (C) 2015 Elsevier B.V. All rights reserved |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
000355149600011 |
Publication Date |
2015-04-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0921-4526; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.386 |
Times cited |
5 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 1.386; 2015 IF: 1.319 |
| Call Number |
c:irua:126397 |
Serial |
95 |
| Permanent link to this record |
