Atomic structure of the Au(110)c(2 × 2)–Sb system: A combined LEED and DFT study

Detalhes bibliográficos
Autor(a) principal: Reis, D. D. dos
Data de Publicação: 2013
Outros Autores: Negreiros, F. R., Carvalho, V. E. de, Soares, E. A., 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/13221
Resumo: Texto completo. Acesso restrito. p. 100–105
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spelling Reis, D. D. dosNegreiros, F. R.Carvalho, V. E. deSoares, E. A.Castilho, Caio Mário Castro deReis, D. D. dosNegreiros, F. R.Carvalho, V. E. deSoares, E. A.Castilho, Caio Mário Castro de2013-10-15T15:14:36Z2013-10-15T15:14:36Z20130039-6028http://www.repositorio.ufba.br/ri/handle/ri/13221v. 609Texto completo. Acesso restrito. p. 100–105In this paper we present a combined low-energy electron diffraction (LEED) and a DFT study of the Au(110)c(2 × 2)–Sb surface in order to determine its atomic structure. The DFT calculations, using both LDA and GGA approaches, have indicated that the adsorption of antimony atoms on the Au(110) surface hollow sites is energetically more favored as compared with other possible adsorption sites. The LEED analysis also showed a Sb-overlayer termination with the Sb atoms segregating to the hollow sites instead of forming an Au–Sb surface alloy. This overlayer results to be contracted of about 0.16 Å with the first gold layer presenting a small expansion (0.04 Å) with respect to the Au bulk interlayers distance. The agreement between the LEED and DFT results is very goodSubmitted by Santiago Fabio (fabio.ssantiago@hotmail.com) on 2013-06-27T18:02:15Z No. of bitstreams: 1 11111.pdf: 733467 bytes, checksum: f8354f1796f0e4b4d3f70d73d2d7f125 (MD5)Rejected by Alda Lima da Silva(sivalda@ufba.br), reason: Material de Física on 2013-08-16T19:14:04Z (GMT)Submitted by Santiago Fabio (fabio.ssantiago@hotmail.com) on 2013-08-19T16:51:54Z No. of bitstreams: 1 11111.pdf: 733467 bytes, checksum: f8354f1796f0e4b4d3f70d73d2d7f125 (MD5)Rejected by Alda Lima da Silva(sivalda@ufba.br), reason: Unidade fora da demanda on 2013-08-23T22:08:24Z (GMT)Submitted by Santiago Fabio (fabio.ssantiago@hotmail.com) on 2013-08-26T12:35:35Z No. of bitstreams: 1 11111.pdf: 733467 bytes, checksum: f8354f1796f0e4b4d3f70d73d2d7f125 (MD5)Approved for entry into archive by Rodrigo Meirelles(rodrigomei@ufba.br) on 2013-10-15T15:14:36Z (GMT) No. of bitstreams: 1 11111.pdf: 733467 bytes, checksum: f8354f1796f0e4b4d3f70d73d2d7f125 (MD5)Made available in DSpace on 2013-10-15T15:14:36Z (GMT). No. of bitstreams: 1 11111.pdf: 733467 bytes, checksum: f8354f1796f0e4b4d3f70d73d2d7f125 (MD5) Previous issue date: 2013SalvadorSurface Sciencehttp://dx.doi.org/10.1016/j.susc.2012.11.010reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAGold(110)LEEDDFTAu(110)–SbSb adsorptionMetal surfacesSurface atomic structureAtomic structure of the Au(110)c(2 × 2)–Sb system: A combined LEED and DFT studySurface Scienceinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleenginfo:eu-repo/semantics/openAccessORIGINAL11111.pdf11111.pdfapplication/pdf733467https://repositorio.ufba.br/bitstream/ri/13221/1/11111.pdff8354f1796f0e4b4d3f70d73d2d7f125MD51LICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/13221/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52TEXT11111.pdf.txt11111.pdf.txtExtracted texttext/plain35039https://repositorio.ufba.br/bitstream/ri/13221/3/11111.pdf.txt2e0a2f07812ccaea2f8a0c0781d38886MD53ri/132212022-07-05 14:02:55.174oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:02:55Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Atomic structure of the Au(110)c(2 × 2)–Sb system: A combined LEED and DFT study
dc.title.alternative.pt_BR.fl_str_mv Surface Science
title Atomic structure of the Au(110)c(2 × 2)–Sb system: A combined LEED and DFT study
spellingShingle Atomic structure of the Au(110)c(2 × 2)–Sb system: A combined LEED and DFT study
Reis, D. D. dos
Gold(110)
LEED
DFT
Au(110)–Sb
Sb adsorption
Metal surfaces
Surface atomic structure
title_short Atomic structure of the Au(110)c(2 × 2)–Sb system: A combined LEED and DFT study
title_full Atomic structure of the Au(110)c(2 × 2)–Sb system: A combined LEED and DFT study
title_fullStr Atomic structure of the Au(110)c(2 × 2)–Sb system: A combined LEED and DFT study
title_full_unstemmed Atomic structure of the Au(110)c(2 × 2)–Sb system: A combined LEED and DFT study
title_sort Atomic structure of the Au(110)c(2 × 2)–Sb system: A combined LEED and DFT study
author Reis, D. D. dos
author_facet Reis, D. D. dos
Negreiros, F. R.
Carvalho, V. E. de
Soares, E. A.
Castilho, Caio Mário Castro de
author_role author
author2 Negreiros, F. R.
Carvalho, V. E. de
Soares, E. A.
Castilho, Caio Mário Castro de
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Reis, D. D. dos
Negreiros, F. R.
Carvalho, V. E. de
Soares, E. A.
Castilho, Caio Mário Castro de
Reis, D. D. dos
Negreiros, F. R.
Carvalho, V. E. de
Soares, E. A.
Castilho, Caio Mário Castro de
dc.subject.por.fl_str_mv Gold(110)
LEED
DFT
Au(110)–Sb
Sb adsorption
Metal surfaces
Surface atomic structure
topic Gold(110)
LEED
DFT
Au(110)–Sb
Sb adsorption
Metal surfaces
Surface atomic structure
description Texto completo. Acesso restrito. p. 100–105
publishDate 2013
dc.date.accessioned.fl_str_mv 2013-10-15T15:14:36Z
dc.date.available.fl_str_mv 2013-10-15T15:14:36Z
dc.date.issued.fl_str_mv 2013
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/13221
dc.identifier.issn.none.fl_str_mv 0039-6028
dc.identifier.number.pt_BR.fl_str_mv v. 609
identifier_str_mv 0039-6028
v. 609
url http://www.repositorio.ufba.br/ri/handle/ri/13221
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
dc.publisher.none.fl_str_mv Surface Science
publisher.none.fl_str_mv Surface Science
dc.source.pt_BR.fl_str_mv http://dx.doi.org/10.1016/j.susc.2012.11.010
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
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instacron_str UFBA
institution UFBA
reponame_str Repositório Institucional da UFBA
collection Repositório Institucional da UFBA
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