Adsorption of monovalent metal atoms on graphene: a theoretical approach
Autor(a) principal: | |
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Data de Publicação: | 2010 |
Outros Autores: | , , |
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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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:ri/13784VGVybW8gZGUgTGljZW7vv71hLCBu77+9byBleGNsdXNpdm8sIHBhcmEgbyBkZXDvv71zaXRvIG5vIHJlcG9zaXTvv71yaW8gSW5zdGl0dWNpb25hbCBkYSBVRkJBCgogICAgUGVsbyBwcm9jZXNzbyBkZSBzdWJtaXNz77+9byBkZSBkb2N1bWVudG9zLCBvIGF1dG9yIG91IHNldQpyZXByZXNlbnRhbnRlIGxlZ2FsLCBhbyBhY2VpdGFyIGVzc2UgdGVybW8gZGUgbGljZW7vv71hLCBjb25jZWRlIGFvClJlcG9zaXTvv71yaW8gSW5zdGl0dWNpb25hbCBkYSBVbml2ZXJzaWRhZGUgRmVkZXJhbCBkYSBCYWhpYSBvIGRpcmVpdG8KZGUgbWFudGVyIHVtYSBj77+9cGlhIGVtIHNldSByZXBvc2l077+9cmlvIGNvbSBhIGZpbmFsaWRhZGUsIHByaW1laXJhLCAKZGUgcHJlc2VydmHvv73vv71vLiBFc3NlcyB0ZXJtb3MsIG7vv71vIGV4Y2x1c2l2b3MsIG1hbnTvv71tIG9zIGRpcmVpdG9zIGRlIAphdXRvci9jb3B5cmlnaHQsIG1hcyBlbnRlbmRlIG8gZG9jdW1lbnRvIGNvbW8gcGFydGUgZG8gYWNlcnZvIGludGVsZWN0dWFsIGRlc3NhIFVuaXZlcnNpZGFkZS4gCgogICAgUGFyYSBvcyBkb2N1bWVudG9zIHB1YmxpY2Fkb3MgY29tIHJlcGFzc2UgZGUgZGlyZWl0b3MgZGUgZGlzdHJpYnVp77+977+9bywgZXNzZSB0ZXJtbyBkZSBsaWNlbu+/vWEgZW50ZW5kZSBxdWU6IAoKICAgIE1hbnRlbmRvIG9zICBkaXJlaXRvcyBhdXRvcmFpcywgcmVwYXNzYWRvcyBhIHRlcmNlaXJvcywgZW0gY2FzbyAKZGUgcHVibGljYe+/ve+/vWVzLCBvIHJlcG9zaXTvv71yaW8gcG9kZSByZXN0cmluZ2lyIG8gYWNlc3NvIGFvIHRleHRvIAppbnRlZ3JhbCwgbWFzIGxpYmVyYSBhcyBpbmZvcm1h77+977+9ZXMgc29icmUgbyBkb2N1bWVudG8gKE1ldGFkYWRvcyBkZXNjcml0aXZvcykuCgogRGVzdGEgZm9ybWEsIGF0ZW5kZW5kbyBhb3MgYW5zZWlvcyBkZXNzYSB1bml2ZXJzaWRhZGUgCmVtIG1hbnRlciBzdWEgcHJvZHXvv73vv71vIGNpZW5077+9ZmljYSBjb20gYXMgcmVzdHJp77+977+9ZXMgaW1wb3N0YXMgcGVsb3MgCmVkaXRvcmVzIGRlIHBlcmnvv71kaWNvcy4gCgogICAgUGFyYSBhcyBwdWJsaWNh77+977+9ZXMgZW0gaW5pY2lhdGl2YXMgcXVlIHNlZ3VlbSBhIHBvbO+/vXRpY2EgZGUgCkFjZXNzbyBBYmVydG8sIG9zIGRlcO+/vXNpdG9zIGNvbXB1bHPvv71yaW9zIG5lc3NlIHJlcG9zaXTvv71yaW8gbWFudO+/vW0gCm9zIGRpcmVpdG9zIGF1dG9yYWlzLCBtYXMgbWFudO+/vW0gbyBhY2Vzc28gaXJyZXN0cml0byBhbyBtZXRhZGFkb3MgCmUgdGV4dG8gY29tcGxldG8uIEFzc2ltLCBhIGFjZWl0Ye+/ve+/vW8gZGVzc2UgdGVybW8gbu+/vW8gbmVjZXNzaXRhIGRlIApjb25zZW50aW1lbnRvIHBvciBwYXJ0ZSBkZSBhdXRvcmVzL2RldGVudG9yZXMgZG9zIGRpcmVpdG9zLCBwb3IgCmVzdGFyZW0gZW0gaW5pY2lhdGl2YXMgZGUgYWNlc3NvIGFiZXJ0by4KCiAgICBFbSBhbWJvcyBvIGNhc28sIGVzc2UgdGVybW8gZGUgbGljZW7vv71hLCBwb2RlIHNlciBhY2VpdG8gcGVsbyAKYXV0b3IsIGRldGVudG9yZXMgZGUgZGlyZWl0b3MgZS9vdSB0ZXJjZWlyb3MgYW1wYXJhZG9zIHBlbGEgCnVuaXZlcnNpZGFkZS4gRGV2aWRvIGFvcyBkaWZlcmVudGVzIHByb2Nlc3NvcyBwZWxvIHF1YWwgYSBzdWJtaXNz77+9byAKcG9kZSBvY29ycmVyLCBvIHJlcG9zaXTvv71yaW8gcGVybWl0ZSBhIGFjZWl0Ye+/ve+/vW8gZGEgbGljZW7vv71hIHBvciAKdGVyY2Vpcm9zLCBzb21lbnRlIG5vcyBjYXNvcyBkZSBkb2N1bWVudG9zIHByb2R1emlkb3MgcG9yIGludGVncmFudGVzIApkYSBVRkJBIGUgc3VibWV0aWRvcyBwb3IgcGVzc29hcyBhbXBhcmFkYXMgcG9yIGVzdGEgaW5zdGl0dWnvv73vv71vLgo=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 |
format |
article |
status_str |
publishedVersion |
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 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
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openAccess |
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http://dx.doi.org/10.1088/0957-4484/21/11/115701 |
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reponame:Repositório Institucional da UFBA instname:Universidade Federal da Bahia (UFBA) instacron:UFBA |
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