https://repositorio.ufba.br/handle/ri/13784
Tipo: | Artigo de Periódico |
Título: | Adsorption of monovalent metal atoms on graphene: a theoretical approach |
Título(s) alternativo(s): | Nanotechnology |
Autor(es): | Medeiros, Paulo V. C. Mota, F. de Brito Mascarenhas, Artur J. S. Castilho, Caio Mário Castro de |
Autor(es): | 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. |
Tipo de Acesso: | Acesso Aberto |
URI: | http://repositorio.ufba.br/ri/handle/ri/13784 |
Data do documento: | 2010 |
Aparece nas coleções: | Artigo Publicado em Periódico (FIS) |
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