A DFT study of halogen atoms adsorbed on graphene layers

Detalhes bibliográficos
Autor(a) principal: Medeiros, Paulo V. C.
Data de Publicação: 2010
Outros Autores: Mascarenhas, Artur J. S., Mota, F. de Brito, Castilho, Caio Mário Castro de
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://www.repositorio.ufba.br/ri/handle/ri/12841
Resumo: p. 1-8
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spelling Medeiros, Paulo V. C.Mascarenhas, Artur J. S.Mota, F. de BritoCastilho, Caio Mário Castro deMedeiros, Paulo V. C.Mascarenhas, Artur J. S.Mota, F. de BritoCastilho, Caio Mário Castro de2013-09-04T19:58:19Z20100957-4484http://www.repositorio.ufba.br/ri/handle/ri/12841v. 21, n. 48p. 1-8In this work, ab initio density functional theory calculations were performed in order to study the structural and electronic properties of halogens (X = fluorine, chlorine, bromine or iodine) that were deposited on both sides of graphene single layers (X–graphene). The adsorption of these atoms on only one side of the layer with hydrogen atoms adsorbed on the other was also considered (H,X–graphene). The results indicate that the F–C bond in the F–graphene system causes an sp2 to sp3 transition of the carbon orbitals, and similar effects seem to occur in the H,X–graphene systems. For the other cases, two configurations are found: bonded (B) and non-bonded (NB). For the B configuration, the structural arrangement of the atoms was similar to F–graphene and H–graphene (graphane), although the electronic structures present some differences. In the NB configuration, the interaction between the adsorbed atoms and the graphene layer seems to be essentially of the van der Waals type. In these cases, the original shape of the graphene layer presents only small deviations from the pristine form and the adsorbed atoms reach equilibrium far from the sheet. The F–graphene structure has a direct bandgap of approximately 3.16 eV at the Γ point, which is a value that is close to the value of 3.50 eV that was found for graphane. The Cl–graphene (B configuration), H,F–graphene and H,Cl–graphene systems have smaller bandgap values. All of the other systems present metallic behaviours. Energy calculations indicate the possible stability of these X–graphene layers, although some considerations about the possibility of spontaneous formation have to be taken into account.Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2013-06-14T14:07:35Z No. of bitstreams: 1 Medeiros.pdf: 741762 bytes, checksum: e3aca096d41f1a78660166d6dc33713f (MD5)Rejected by Alda Lima da Silva(sivalda@ufba.br), reason: Material de Física on 2013-08-16T19:01:51Z (GMT)Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2013-08-27T11:07:32Z No. of bitstreams: 1 Medeiros.pdf: 741762 bytes, checksum: e3aca096d41f1a78660166d6dc33713f (MD5)Approved for entry into archive by Rodrigo Meirelles(rodrigomei@ufba.br) on 2013-09-04T19:58:19Z (GMT) No. of bitstreams: 1 Medeiros.pdf: 741762 bytes, checksum: e3aca096d41f1a78660166d6dc33713f (MD5)Made available in DSpace on 2013-09-04T19:58:19Z (GMT). No. of bitstreams: 1 Medeiros.pdf: 741762 bytes, checksum: e3aca096d41f1a78660166d6dc33713f (MD5) Previous issue date: 2010http://dx.doi.org/10.1088/0957-4484/21/48/485701reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAA DFT study of halogen atoms adsorbed on graphene layersNanotechnologyinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01enginfo:eu-repo/semantics/openAccessORIGINALMedeiros.pdfMedeiros.pdfapplication/pdf741762https://repositorio.ufba.br/bitstream/ri/12841/1/Medeiros.pdfe3aca096d41f1a78660166d6dc33713fMD51LICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/12841/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52TEXTMedeiros.pdf.txtMedeiros.pdf.txtExtracted texttext/plain33042https://repositorio.ufba.br/bitstream/ri/12841/3/Medeiros.pdf.txt1e5e1e890a8ec87c397a07c7a7b4543aMD53ri/128412022-07-05 14:04:15.667oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:04:15Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv A DFT study of halogen atoms adsorbed on graphene layers
dc.title.alternative.pt_BR.fl_str_mv Nanotechnology
title A DFT study of halogen atoms adsorbed on graphene layers
spellingShingle A DFT study of halogen atoms adsorbed on graphene layers
Medeiros, Paulo V. C.
title_short A DFT study of halogen atoms adsorbed on graphene layers
title_full A DFT study of halogen atoms adsorbed on graphene layers
title_fullStr A DFT study of halogen atoms adsorbed on graphene layers
title_full_unstemmed A DFT study of halogen atoms adsorbed on graphene layers
title_sort A DFT study of halogen atoms adsorbed on graphene layers
author Medeiros, Paulo V. C.
author_facet Medeiros, Paulo V. C.
Mascarenhas, Artur J. S.
Mota, F. de Brito
Castilho, Caio Mário Castro de
author_role author
author2 Mascarenhas, Artur J. S.
Mota, F. de Brito
Castilho, Caio Mário Castro de
author2_role author
author
author
dc.contributor.author.fl_str_mv Medeiros, Paulo V. C.
Mascarenhas, Artur J. S.
Mota, F. de Brito
Castilho, Caio Mário Castro de
Medeiros, Paulo V. C.
Mascarenhas, Artur J. S.
Mota, F. de Brito
Castilho, Caio Mário Castro de
description p. 1-8
publishDate 2010
dc.date.issued.fl_str_mv 2010
dc.date.accessioned.fl_str_mv 2013-09-04T19:58:19Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://www.repositorio.ufba.br/ri/handle/ri/12841
dc.identifier.issn.none.fl_str_mv 0957-4484
dc.identifier.number.pt_BR.fl_str_mv v. 21, n. 48
identifier_str_mv 0957-4484
v. 21, n. 48
url http://www.repositorio.ufba.br/ri/handle/ri/12841
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
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dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
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