dc.contributor.author |
Mapasha, Refilwe Edwin
|
|
dc.contributor.author |
Andrew, Richard Charles
|
|
dc.contributor.author |
Chetty, Nithaya
|
|
dc.date.accessioned |
2013-09-30T08:20:45Z |
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dc.date.available |
2013-09-30T08:20:45Z |
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dc.date.issued |
2013-10 |
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dc.description.abstract |
We investigate all hydrogen configurations that exist in a 1 1 unit cell of bilayer graphene at 100% coverage
to find the low energy competing configurations using density functional theory (DFT). Other
unique configurations, obtained from a 2 1 supercell, are also investigated. The GGA-PBE functional
and four variants of non-local van der Waals density functionals namely, vdW-DF, vdW-DF2, vdW-DFC09x,
and vdW-DF2-C09x are used to account for the exchange correlation effects. Ten unique hydrogen
configurations are identified for 1 1 unit cell bilayer graphene, and nine of these structures are found to
be energetically stable with three low energy competing configurations. One arrangement found to exist
in both 1 1 and 2 1 cell sizes is the most energetically stable configuration of all considered. For some
of the configurations identified from the 2 1 supercell, it is found that the effect of hydrogenation
results in greatly distorted hexagonal layers resulting in unequal bond distances between the carbon
atoms. Also, interaction between the hydrogen-decorated planes greatly affects the energetics of the
structures. The vdW-DF-C09x functional is found to predict the shortest interlayer distances for all the
configurations, whereas the GGA-PBE functional predicts the largest. For the most energetically favorable
configuration, hydrogenation is found to reduce the elastic properties compared with pristine bilayer
graphene. |
en |
dc.description.librarian |
hb2013 |
en |
dc.description.librarian |
ai2014 |
|
dc.description.sponsorship |
REM acknowledges the financial support from the National Research Foundation (NRF). NC and RCA are grateful to the National Institute of Theoretical Physics
for financial support. |
en |
dc.description.uri |
http://www.elsevier.com/locate/commatsci |
en |
dc.identifier.citation |
Mapasha, RE, Andrew, RC & Chetty, N 2013, 'Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene', Computational materials science, vol. 78, no. 10, pp.1-8. |
en |
dc.identifier.issn |
0927-0256(print) |
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dc.identifier.issn |
1879-0801(online) |
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dc.identifier.other |
10.1016/j.commatsci.2013.05.014 |
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dc.identifier.uri |
http://hdl.handle.net/2263/31842 |
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dc.language.iso |
en |
en |
dc.publisher |
Elsevier |
en |
dc.rights |
© 2013 Elsevier. All rights reserved. Notice : this is the author’s version of a work that was accepted for publication in Computational materials science.Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computational materials science, vol.78, no. 10, 2013, doi : 10.1016/j.commatsci.2013.05.014 |
en |
dc.subject |
Non-local van der Waals functionals |
en |
dc.subject |
Bilayer graphene |
en |
dc.subject |
Structural properties |
en |
dc.subject |
Elastic properties |
en |
dc.subject.lcsh |
Density functionals |
en |
dc.subject.lcsh |
Graphene |
en |
dc.subject.lcsh |
Graphene -- Elastic properties |
en |
dc.subject.lcsh |
Van der Waals forces |
en |
dc.subject.lcsh |
Hydrogenation |
en |
dc.title |
Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene |
en |
dc.type |
Postprint Article |
en |