Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT

Autores
Alvarez Soria, Hector Luciano; Zampieri, Guillermo Enrique; Martiarena, Maria Luz
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Density functional theory has been used to investigate the adsorption of sulfur atoms in the (Raiz(7)x Raiz(7)R19.1° unit cell of Ag(111). For the coverages Theta = 1/7 and 2/7 the S atoms adsorb at fcc and hcp hollow sites with negligible reconstruction of the surface. For Theta = 3/7 a large surface reconstruction occurs. The three Ag atoms around the hcp site that hosts a S atom move vertically and in-plane away from the hollow center provoking two effects: (i) the S atom adsorbed at this site penetrates under thesurface and (ii) a top site hosting the third S atom is transformedinto a new 3-fold hollow site. A detailed analysis of the differentcontributions to the adsorption energy shows that the energy cost of deforming the lattice is paid off by the stronger and morefavorable bonding of these two S atoms. This picture is confirmed by the new charge distribution after the reconstruction.
Fil: Alvarez Soria, Hector Luciano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
Fil: Zampieri, Guillermo Enrique. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina
Fil: Martiarena, Maria Luz. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina
Materia
SULFUR ADSORPTION
METAL SURFACES
AB INITIO DFT
STM
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:11336/268549
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFTAlvarez Soria, Hector LucianoZampieri, Guillermo EnriqueMartiarena, Maria LuzSULFUR ADSORPTIONMETAL SURFACESAB INITIO DFTSTMhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Density functional theory has been used to investigate the adsorption of sulfur atoms in the (Raiz(7)x Raiz(7)R19.1° unit cell of Ag(111). For the coverages Theta = 1/7 and 2/7 the S atoms adsorb at fcc and hcp hollow sites with negligible reconstruction of the surface. For Theta = 3/7 a large surface reconstruction occurs. The three Ag atoms around the hcp site that hosts a S atom move vertically and in-plane away from the hollow center provoking two effects: (i) the S atom adsorbed at this site penetrates under thesurface and (ii) a top site hosting the third S atom is transformedinto a new 3-fold hollow site. A detailed analysis of the differentcontributions to the adsorption energy shows that the energy cost of deforming the lattice is paid off by the stronger and morefavorable bonding of these two S atoms. This picture is confirmed by the new charge distribution after the reconstruction.Fil: Alvarez Soria, Hector Luciano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; ArgentinaFil: Zampieri, Guillermo Enrique. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; ArgentinaFil: Martiarena, Maria Luz. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; ArgentinaAmerican Chemical Society2011-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/268549Alvarez Soria, Hector Luciano; Zampieri, Guillermo Enrique; Martiarena, Maria Luz; Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT; American Chemical Society; Journal of Physical Chemistry C; 115; 19; 4-2011; 9587-95921932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp112181einfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp112181einfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-05T09:42:10Zoai:ri.conicet.gov.ar:11336/268549instacron: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:34982025-11-05 09:42:10.318CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT
title Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT
spellingShingle Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT
Alvarez Soria, Hector Luciano
SULFUR ADSORPTION
METAL SURFACES
AB INITIO DFT
STM
title_short Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT
title_full Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT
title_fullStr Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT
title_full_unstemmed Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT
title_sort Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT
dc.creator.none.fl_str_mv Alvarez Soria, Hector Luciano
Zampieri, Guillermo Enrique
Martiarena, Maria Luz
author Alvarez Soria, Hector Luciano
author_facet Alvarez Soria, Hector Luciano
Zampieri, Guillermo Enrique
Martiarena, Maria Luz
author_role author
author2 Zampieri, Guillermo Enrique
Martiarena, Maria Luz
author2_role author
author
dc.subject.none.fl_str_mv SULFUR ADSORPTION
METAL SURFACES
AB INITIO DFT
STM
topic SULFUR ADSORPTION
METAL SURFACES
AB INITIO DFT
STM
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Density functional theory has been used to investigate the adsorption of sulfur atoms in the (Raiz(7)x Raiz(7)R19.1° unit cell of Ag(111). For the coverages Theta = 1/7 and 2/7 the S atoms adsorb at fcc and hcp hollow sites with negligible reconstruction of the surface. For Theta = 3/7 a large surface reconstruction occurs. The three Ag atoms around the hcp site that hosts a S atom move vertically and in-plane away from the hollow center provoking two effects: (i) the S atom adsorbed at this site penetrates under thesurface and (ii) a top site hosting the third S atom is transformedinto a new 3-fold hollow site. A detailed analysis of the differentcontributions to the adsorption energy shows that the energy cost of deforming the lattice is paid off by the stronger and morefavorable bonding of these two S atoms. This picture is confirmed by the new charge distribution after the reconstruction.
Fil: Alvarez Soria, Hector Luciano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
Fil: Zampieri, Guillermo Enrique. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina
Fil: Martiarena, Maria Luz. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina
description Density functional theory has been used to investigate the adsorption of sulfur atoms in the (Raiz(7)x Raiz(7)R19.1° unit cell of Ag(111). For the coverages Theta = 1/7 and 2/7 the S atoms adsorb at fcc and hcp hollow sites with negligible reconstruction of the surface. For Theta = 3/7 a large surface reconstruction occurs. The three Ag atoms around the hcp site that hosts a S atom move vertically and in-plane away from the hollow center provoking two effects: (i) the S atom adsorbed at this site penetrates under thesurface and (ii) a top site hosting the third S atom is transformedinto a new 3-fold hollow site. A detailed analysis of the differentcontributions to the adsorption energy shows that the energy cost of deforming the lattice is paid off by the stronger and morefavorable bonding of these two S atoms. This picture is confirmed by the new charge distribution after the reconstruction.
publishDate 2011
dc.date.none.fl_str_mv 2011-04
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/11336/268549
Alvarez Soria, Hector Luciano; Zampieri, Guillermo Enrique; Martiarena, Maria Luz; Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT; American Chemical Society; Journal of Physical Chemistry C; 115; 19; 4-2011; 9587-9592
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/268549
identifier_str_mv Alvarez Soria, Hector Luciano; Zampieri, Guillermo Enrique; Martiarena, Maria Luz; Sulfur-Induced Reconstruction of Ag(111) Surfaces Studied by DFT; American Chemical Society; Journal of Physical Chemistry C; 115; 19; 4-2011; 9587-9592
1932-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp112181e
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp112181e
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 13.082534

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