Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages

Autores
Abufager, Paula Natalia; Zampieri, Guillermo Enrique; Reuter, K.; Martiarena, Maria Luz; Busnengo, Heriberto Fabio
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Through a systematic analysis based on DFT calculations, we have studied the adsorption of S atoms on Au(111) at low and intermediate coverages (θ ≤ 1/3). Our calculations predict ground state structures characterized by two periodicities: (5 × 5) and (√3 × √3)R30°. In line with experiments, the (5 × 5) periodicity seems to dominate in a much larger coverage range than the (√3 × √3)R30° one, which should be only observable in a narrow coverage window close to 1/3. In addition, our results unambiguously reveal the crucial role of S-induced substrate relaxation. Using a firstprinciples parametrized lattice-gas Hamiltonian approach, we determine lateral interactions between S atoms which allow us to provide a sound explanation for the relative stability of ground state structures.
Fil: Abufager, Paula Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Zampieri, Guillermo Enrique. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Reuter, K.. Technische Universitat Munchen; Alemania
Fil: Martiarena, Maria Luz. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Materia
Surfaces
Adsorption
Sulfur
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:11336/17677
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate CoveragesAbufager, Paula NataliaZampieri, Guillermo EnriqueReuter, K.Martiarena, Maria LuzBusnengo, Heriberto FabioSurfacesAdsorptionSulfurhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Through a systematic analysis based on DFT calculations, we have studied the adsorption of S atoms on Au(111) at low and intermediate coverages (θ ≤ 1/3). Our calculations predict ground state structures characterized by two periodicities: (5 × 5) and (√3 × √3)R30°. In line with experiments, the (5 × 5) periodicity seems to dominate in a much larger coverage range than the (√3 × √3)R30° one, which should be only observable in a narrow coverage window close to 1/3. In addition, our results unambiguously reveal the crucial role of S-induced substrate relaxation. Using a firstprinciples parametrized lattice-gas Hamiltonian approach, we determine lateral interactions between S atoms which allow us to provide a sound explanation for the relative stability of ground state structures.Fil: Abufager, Paula Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Zampieri, Guillermo Enrique. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Reuter, K.. Technische Universitat Munchen; AlemaniaFil: Martiarena, Maria Luz. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaAmerican Chemical Society2014-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/17677Abufager, Paula Natalia; Zampieri, Guillermo Enrique; Reuter, K.; Martiarena, Maria Luz; Busnengo, Heriberto Fabio; Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages; American Chemical Society; Journal Of Physical Chemistry C; 116; 1; 1-2014; 290-2971932-7447enginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp408340dinfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp408340dinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:15:05Zoai:ri.conicet.gov.ar:11336/17677instacron: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:34982025-09-10 13:15:05.458CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages
title Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages
spellingShingle Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages
Abufager, Paula Natalia
Surfaces
Adsorption
Sulfur
title_short Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages
title_full Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages
title_fullStr Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages
title_full_unstemmed Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages
title_sort Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages
dc.creator.none.fl_str_mv Abufager, Paula Natalia
Zampieri, Guillermo Enrique
Reuter, K.
Martiarena, Maria Luz
Busnengo, Heriberto Fabio
author Abufager, Paula Natalia
author_facet Abufager, Paula Natalia
Zampieri, Guillermo Enrique
Reuter, K.
Martiarena, Maria Luz
Busnengo, Heriberto Fabio
author_role author
author2 Zampieri, Guillermo Enrique
Reuter, K.
Martiarena, Maria Luz
Busnengo, Heriberto Fabio
author2_role author
author
author
author
dc.subject.none.fl_str_mv Surfaces
Adsorption
Sulfur
topic Surfaces
Adsorption
Sulfur
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Through a systematic analysis based on DFT calculations, we have studied the adsorption of S atoms on Au(111) at low and intermediate coverages (θ ≤ 1/3). Our calculations predict ground state structures characterized by two periodicities: (5 × 5) and (√3 × √3)R30°. In line with experiments, the (5 × 5) periodicity seems to dominate in a much larger coverage range than the (√3 × √3)R30° one, which should be only observable in a narrow coverage window close to 1/3. In addition, our results unambiguously reveal the crucial role of S-induced substrate relaxation. Using a firstprinciples parametrized lattice-gas Hamiltonian approach, we determine lateral interactions between S atoms which allow us to provide a sound explanation for the relative stability of ground state structures.
Fil: Abufager, Paula Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Zampieri, Guillermo Enrique. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Reuter, K.. Technische Universitat Munchen; Alemania
Fil: Martiarena, Maria Luz. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
description Through a systematic analysis based on DFT calculations, we have studied the adsorption of S atoms on Au(111) at low and intermediate coverages (θ ≤ 1/3). Our calculations predict ground state structures characterized by two periodicities: (5 × 5) and (√3 × √3)R30°. In line with experiments, the (5 × 5) periodicity seems to dominate in a much larger coverage range than the (√3 × √3)R30° one, which should be only observable in a narrow coverage window close to 1/3. In addition, our results unambiguously reveal the crucial role of S-induced substrate relaxation. Using a firstprinciples parametrized lattice-gas Hamiltonian approach, we determine lateral interactions between S atoms which allow us to provide a sound explanation for the relative stability of ground state structures.
publishDate 2014
dc.date.none.fl_str_mv 2014-01
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/11336/17677
Abufager, Paula Natalia; Zampieri, Guillermo Enrique; Reuter, K.; Martiarena, Maria Luz; Busnengo, Heriberto Fabio; Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages; American Chemical Society; Journal Of Physical Chemistry C; 116; 1; 1-2014; 290-297
1932-7447
url http://hdl.handle.net/11336/17677
identifier_str_mv Abufager, Paula Natalia; Zampieri, Guillermo Enrique; Reuter, K.; Martiarena, Maria Luz; Busnengo, Heriberto Fabio; Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages; American Chemical Society; Journal Of Physical Chemistry C; 116; 1; 1-2014; 290-297
1932-7447
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp408340d
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp408340d
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
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 12.993085

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