Adsorption of monovalent metal atoms on graphene: a theoretical approach

Detalhes bibliográficos
Autor(a) principal: Medeiros, Paulo V. C.
Data de Publicação: 2010
Outros Autores: Mota, F. de Brito, Mascarenhas, Artur J. S., Castilho, Caio Mário Castro de
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/13784
Resumo: Texto completo: acesso restrito. p. 1-6
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spelling Medeiros, Paulo V. C.Mota, F. de BritoMascarenhas, Artur J. S.Castilho, Caio Mário Castro deMedeiros, Paulo V. C.Mota, F. de BritoMascarenhas, Artur J. S.Castilho, Caio Mário Castro de2013-11-19T20:31:21Z20100957-4484http://repositorio.ufba.br/ri/handle/ri/13784v. 21, n. 11Texto completo: acesso restrito. p. 1-6This 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.Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2013-09-04T13:35:22Z No. of bitstreams: 1 0957-4484_21_11_115701.pdf: 524288 bytes, checksum: 52cadca387013f3c0de7876636cda5b5 (MD5)Approved for entry into archive by Rodrigo Meirelles (rodrigomei@ufba.br) on 2013-11-19T20:31:21Z (GMT) No. of bitstreams: 1 0957-4484_21_11_115701.pdf: 524288 bytes, checksum: 52cadca387013f3c0de7876636cda5b5 (MD5)Made available in DSpace on 2013-11-19T20:31:21Z (GMT). No. of bitstreams: 1 0957-4484_21_11_115701.pdf: 524288 bytes, checksum: 52cadca387013f3c0de7876636cda5b5 (MD5) Previous issue date: 2010http://dx.doi.org/10.1088/0957-4484/21/11/115701reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAAdsorption of monovalent metal atoms on graphene: a theoretical approachNanotechnologyinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01info:eu-repo/semantics/openAccessengORIGINAL0957-4484_21_11_115701.pdf0957-4484_21_11_115701.pdfapplication/pdf524288https://repositorio.ufba.br/bitstream/ri/13784/1/0957-4484_21_11_115701.pdf52cadca387013f3c0de7876636cda5b5MD51LICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/13784/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52TEXT0957-4484_21_11_115701.pdf.txt0957-4484_21_11_115701.pdf.txtExtracted texttext/plain24193https://repositorio.ufba.br/bitstream/ri/13784/3/0957-4484_21_11_115701.pdf.txtb6d9475b1054a67ee05eaa6f4a70cf45MD53ri/137842022-07-05 14:02:48.702oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:02:48Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Adsorption of monovalent metal atoms on graphene: a theoretical approach
dc.title.alternative.pt_BR.fl_str_mv Nanotechnology
title Adsorption of monovalent metal atoms on graphene: a theoretical approach
spellingShingle Adsorption of monovalent metal atoms on graphene: a theoretical approach
Medeiros, Paulo V. C.
title_short Adsorption of monovalent metal atoms on graphene: a theoretical approach
title_full Adsorption of monovalent metal atoms on graphene: a theoretical approach
title_fullStr Adsorption of monovalent metal atoms on graphene: a theoretical approach
title_full_unstemmed Adsorption of monovalent metal atoms on graphene: a theoretical approach
title_sort Adsorption of monovalent metal atoms on graphene: a theoretical approach
author Medeiros, Paulo V. C.
author_facet Medeiros, Paulo V. C.
Mota, F. de Brito
Mascarenhas, Artur J. S.
Castilho, Caio Mário Castro de
author_role author
author2 Mota, F. de Brito
Mascarenhas, Artur J. S.
Castilho, Caio Mário Castro de
author2_role author
author
author
dc.contributor.author.fl_str_mv Medeiros, Paulo V. C.
Mota, F. de Brito
Mascarenhas, Artur J. S.
Castilho, Caio Mário Castro de
Medeiros, Paulo V. C.
Mota, F. de Brito
Mascarenhas, Artur J. S.
Castilho, Caio Mário Castro de
description Texto completo: acesso restrito. p. 1-6
publishDate 2010
dc.date.issued.fl_str_mv 2010
dc.date.accessioned.fl_str_mv 2013-11-19T20:31:21Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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dc.identifier.uri.fl_str_mv http://repositorio.ufba.br/ri/handle/ri/13784
dc.identifier.issn.none.fl_str_mv 0957-4484
dc.identifier.number.pt_BR.fl_str_mv v. 21, n. 11
identifier_str_mv 0957-4484
v. 21, n. 11
url http://repositorio.ufba.br/ri/handle/ri/13784
dc.language.iso.fl_str_mv eng
language eng
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