Please use this identifier to cite or link to this item: https://repositorio.ufba.br/handle/ri/13784
metadata.dc.type: Artigo de Periódico
Title: Adsorption of monovalent metal atoms on graphene: a theoretical approach
Other Titles: Nanotechnology
Authors: Medeiros, Paulo V. C.
Mota, F. de Brito
Mascarenhas, Artur J. S.
Castilho, Caio Mário Castro de
metadata.dc.creator: Medeiros, Paulo V. C.
Mota, F. de Brito
Mascarenhas, Artur J. S.
Castilho, Caio Mário Castro de
Abstract: This work investigates, using first-principles calculations, electronic and structural properties of hydrogen, lithium, sodium, potassium and rubidium that are adsorbed, in a regular pattern, on a graphene surface. The results for H-graphene (graphane) and Li-graphene were compared with previous calculations. The present results do not support previous claims that the Li–C bond in such a layer would result in an sp2 to an sp3 transition of carbon orbitals, being more compatible with some ionic character for the covalent bond and with lithium acting as an electron acceptor in a bridging environment. Calculations were also performed for the Na, K, and Rb-graphene systems, resulting in a similar electronic behaviour but with a more pronounced ionic character than for Li-graphene. Energy calculations indicate the possible stability of such ad-graphene layers, with only the Li-graphene being possible to be spontaneously obtained.
metadata.dc.rights: Acesso Aberto
URI: http://repositorio.ufba.br/ri/handle/ri/13784
Issue Date: 2010
Appears in Collections:Artigo Publicado em Periódico (FIS)

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