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dc.contributor.author | Mapasha, Refilwe Edwin![]() |
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dc.contributor.author | Ukpong, Aniekan M.![]() |
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dc.contributor.author | Chetty, Nithaya![]() |
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dc.date.accessioned | 2012-06-20T10:25:46Z | |
dc.date.available | 2012-06-20T10:25:46Z | |
dc.date.issued | 2012-05 | |
dc.description.abstract | We present a comparative density functional study of the adsorption of hydrogen on bilayer graphene. Six different exchange-correlation functionals are employed to explore the possible configurations of hydrogen ad- sorption at 50% coverage. Using the four variants of the non-local van derWaals density functional, we identify three distinct competing configurations that retain the coupled bilayer structure at 0 K. One of the configurations undergoes a spontaneous transformation from hexagonal to tetrahedral structure, under hydrogenation, with heat of formation ranging between -0.03 eV (vdW-DF) and -0.37 eV (vdW-DFC09x). This configuration has a finite band gap of around 3 eV, whereas all other competing configurations are either semi-metallic or metallic. We also find two unique low-energy competing configurations of decoupled bilayer graphene, and therefore suggest the possibility of graphene exfoliation by hydrogen intercalation. | en |
dc.description.librarian | nf2012 | en |
dc.description.sponsorship | National Research Foundation (NRF). University of Pretoria E2020 Project no. 5 and National Institute of Theoretical Physics. | en_US |
dc.description.uri | http://prb.aps.org/ | en_US |
dc.identifier.citation | Mapasha, RE, Ukpong, AM & Chetty, N 2012, 'Ab initio studies of hydrogen adatoms on bilayer graphene', Physical Review B, vol. 85, no. 20. | en |
dc.identifier.issn | 1098-0121 (pint) | |
dc.identifier.issn | 1550-235x (online) | |
dc.identifier.other | 10.1103/PhysRevB.85.205402 | |
dc.identifier.uri | http://hdl.handle.net/2263/19212 | |
dc.language.iso | en | en_US |
dc.publisher | American Physical Society | en_US |
dc.rights | © 2012 American Physical Society | en_US |
dc.subject | Hydrogen adatoms | en |
dc.subject | Bilayer graphene | en |
dc.subject.lcsh | Graphene -- Absorption and adsorption | en |
dc.subject.lcsh | Adsorption | en |
dc.title | Ab initio studies of hydrogen adatoms on bilayer graphene | en |
dc.type | Postprint Article | en |