Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate

Autores
Gómez Carrillo, Sandra Carolina; Bolcatto, Pablo Guillermo
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We analyze with the aid of density functional theory and molecular dynamics simulations the adsorption of sulfur (S) on a Au(111) surface at different temperatures with a variety of geometries. We have found a new superficial phase in which sulfur atoms form a quasi-linear chain with energies very close to the expected. The results suggest the coexistence of both configurations at T < 300 K. At high temperatures (T > 300 K) it was shown that the sulfur atoms have high mobility which allows their migration among different adsorption sites. At low temperatures, the mobility decreases and a thermal activation barrier of 25-30 meV can be estimated.
Fil: Gómez Carrillo, Sandra Carolina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bolcatto, Pablo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Física del Litoral; Argentina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina
Materia
Adsorption
Sulfur
Gold
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/14397
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrateGómez Carrillo, Sandra CarolinaBolcatto, Pablo GuillermoAdsorptionSulfurGoldhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We analyze with the aid of density functional theory and molecular dynamics simulations the adsorption of sulfur (S) on a Au(111) surface at different temperatures with a variety of geometries. We have found a new superficial phase in which sulfur atoms form a quasi-linear chain with energies very close to the expected. The results suggest the coexistence of both configurations at T < 300 K. At high temperatures (T > 300 K) it was shown that the sulfur atoms have high mobility which allows their migration among different adsorption sites. At low temperatures, the mobility decreases and a thermal activation barrier of 25-30 meV can be estimated.Fil: Gómez Carrillo, Sandra Carolina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Bolcatto, Pablo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Física del Litoral; Argentina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; ArgentinaRoyal Society Of Chemistry2011-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/14397Gómez Carrillo, Sandra Carolina; Bolcatto, Pablo Guillermo; Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate; Royal Society Of Chemistry; Physical Chemistry Chemical Physics; 13; 1-2011; 461-4661463-9076enginfo:eu-repo/semantics/altIdentifier/doi//10.1039/C0CP00534Ginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/C0CP00534G#!divAbstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:49:23Zoai:ri.conicet.gov.ar:11336/14397instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:49:24.191CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate
title Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate
spellingShingle Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate
Gómez Carrillo, Sandra Carolina
Adsorption
Sulfur
Gold
title_short Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate
title_full Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate
title_fullStr Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate
title_full_unstemmed Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate
title_sort Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate
dc.creator.none.fl_str_mv Gómez Carrillo, Sandra Carolina
Bolcatto, Pablo Guillermo
author Gómez Carrillo, Sandra Carolina
author_facet Gómez Carrillo, Sandra Carolina
Bolcatto, Pablo Guillermo
author_role author
author2 Bolcatto, Pablo Guillermo
author2_role author
dc.subject.none.fl_str_mv Adsorption
Sulfur
Gold
topic Adsorption
Sulfur
Gold
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We analyze with the aid of density functional theory and molecular dynamics simulations the adsorption of sulfur (S) on a Au(111) surface at different temperatures with a variety of geometries. We have found a new superficial phase in which sulfur atoms form a quasi-linear chain with energies very close to the expected. The results suggest the coexistence of both configurations at T < 300 K. At high temperatures (T > 300 K) it was shown that the sulfur atoms have high mobility which allows their migration among different adsorption sites. At low temperatures, the mobility decreases and a thermal activation barrier of 25-30 meV can be estimated.
Fil: Gómez Carrillo, Sandra Carolina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bolcatto, Pablo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Física del Litoral; Argentina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina
description We analyze with the aid of density functional theory and molecular dynamics simulations the adsorption of sulfur (S) on a Au(111) surface at different temperatures with a variety of geometries. We have found a new superficial phase in which sulfur atoms form a quasi-linear chain with energies very close to the expected. The results suggest the coexistence of both configurations at T < 300 K. At high temperatures (T > 300 K) it was shown that the sulfur atoms have high mobility which allows their migration among different adsorption sites. At low temperatures, the mobility decreases and a thermal activation barrier of 25-30 meV can be estimated.
publishDate 2011
dc.date.none.fl_str_mv 2011-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/14397
Gómez Carrillo, Sandra Carolina; Bolcatto, Pablo Guillermo; Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate; Royal Society Of Chemistry; Physical Chemistry Chemical Physics; 13; 1-2011; 461-466
1463-9076
url http://hdl.handle.net/11336/14397
identifier_str_mv Gómez Carrillo, Sandra Carolina; Bolcatto, Pablo Guillermo; Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate; Royal Society Of Chemistry; Physical Chemistry Chemical Physics; 13; 1-2011; 461-466
1463-9076
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi//10.1039/C0CP00534G
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/C0CP00534G#!divAbstract
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society Of Chemistry
publisher.none.fl_str_mv Royal Society Of Chemistry
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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