Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates

Autores
Grumelli, Doris Elda; Lobo Maza, Flavia Emilia; Kern, Klaus; Salvarezza, Roberto Carlos; Carro, Pilar
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The surface structure of self-assembled monolayers of hexanethiolate (HT) on the Au(100)-(1 × 1) surface has been studied by density functional theory (DFT) calculations and their results compared to scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) data. We have found two novel surface structure models consisting of adsorbed thiolates on the Au(100)-(1 × 1) surface that fairly account for experimental STM and XPS observations. Surprisingly, these models exhibit better thermodynamic stability than those consisting of thiolate-Auad-thiolate moieties on a reconstructed Au(100)-(1 × 1) surface. Also these proposed models are more stable than the thiolate-Auad-thiolate containing c(4 × 2) lattice on the reconstructed Au(111) suggesting a surface dependent chemistry for thiolates on Au. However, the possible existence of other models with similar or better stability than those proposed in this work and also the possible coexistence of different surface structures and chemistry on the substrate surface cannot be excluded.
Fil: Grumelli, Doris Elda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Lobo Maza, Flavia Emilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Kern, Klaus. Ecole Polytechnique Federale de Lausanne; Suiza. Max Planck Institut für Festkörperforschung; Alemania
Fil: Salvarezza, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Carro, Pilar. Universidad de La Laguna; España
Materia
Gold Surfaces
Thiols
Xps
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:11336/48712
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/48712
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) SubstratesGrumelli, Doris EldaLobo Maza, Flavia EmiliaKern, KlausSalvarezza, Roberto CarlosCarro, PilarGold SurfacesThiolsXpsStmhttps://purl.org/becyt/ford/2.10https://purl.org/becyt/ford/2The surface structure of self-assembled monolayers of hexanethiolate (HT) on the Au(100)-(1 × 1) surface has been studied by density functional theory (DFT) calculations and their results compared to scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) data. We have found two novel surface structure models consisting of adsorbed thiolates on the Au(100)-(1 × 1) surface that fairly account for experimental STM and XPS observations. Surprisingly, these models exhibit better thermodynamic stability than those consisting of thiolate-Auad-thiolate moieties on a reconstructed Au(100)-(1 × 1) surface. Also these proposed models are more stable than the thiolate-Auad-thiolate containing c(4 × 2) lattice on the reconstructed Au(111) suggesting a surface dependent chemistry for thiolates on Au. However, the possible existence of other models with similar or better stability than those proposed in this work and also the possible coexistence of different surface structures and chemistry on the substrate surface cannot be excluded.Fil: Grumelli, Doris Elda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Lobo Maza, Flavia Emilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Kern, Klaus. Ecole Polytechnique Federale de Lausanne; Suiza. Max Planck Institut für Festkörperforschung; AlemaniaFil: Salvarezza, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Carro, Pilar. Universidad de La Laguna; EspañaAmerican Chemical Society2016-01info: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/11336/48712Grumelli, Doris Elda; Lobo Maza, Flavia Emilia; Kern, Klaus; Salvarezza, Roberto Carlos; Carro, Pilar; Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates; American Chemical Society; Journal of Physical Chemistry C; 120; 1; 1-2016; 291-2961932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.5b09459info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.5b09459info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:46:54Zoai:ri.conicet.gov.ar:11336/48712instacron: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 09:46:54.353CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates
title Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates
spellingShingle Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates
Grumelli, Doris Elda
Gold Surfaces
Thiols
Xps
Stm
title_short Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates
title_full Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates
title_fullStr Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates
title_full_unstemmed Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates
title_sort Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates
dc.creator.none.fl_str_mv Grumelli, Doris Elda
Lobo Maza, Flavia Emilia
Kern, Klaus
Salvarezza, Roberto Carlos
Carro, Pilar
author Grumelli, Doris Elda
author_facet Grumelli, Doris Elda
Lobo Maza, Flavia Emilia
Kern, Klaus
Salvarezza, Roberto Carlos
Carro, Pilar
author_role author
author2 Lobo Maza, Flavia Emilia
Kern, Klaus
Salvarezza, Roberto Carlos
Carro, Pilar
author2_role author
author
author
author
dc.subject.none.fl_str_mv Gold Surfaces
Thiols
Xps
Stm
topic Gold Surfaces
Thiols
Xps
Stm
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.10
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The surface structure of self-assembled monolayers of hexanethiolate (HT) on the Au(100)-(1 × 1) surface has been studied by density functional theory (DFT) calculations and their results compared to scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) data. We have found two novel surface structure models consisting of adsorbed thiolates on the Au(100)-(1 × 1) surface that fairly account for experimental STM and XPS observations. Surprisingly, these models exhibit better thermodynamic stability than those consisting of thiolate-Auad-thiolate moieties on a reconstructed Au(100)-(1 × 1) surface. Also these proposed models are more stable than the thiolate-Auad-thiolate containing c(4 × 2) lattice on the reconstructed Au(111) suggesting a surface dependent chemistry for thiolates on Au. However, the possible existence of other models with similar or better stability than those proposed in this work and also the possible coexistence of different surface structures and chemistry on the substrate surface cannot be excluded.
Fil: Grumelli, Doris Elda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Lobo Maza, Flavia Emilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Kern, Klaus. Ecole Polytechnique Federale de Lausanne; Suiza. Max Planck Institut für Festkörperforschung; Alemania
Fil: Salvarezza, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Carro, Pilar. Universidad de La Laguna; España
description The surface structure of self-assembled monolayers of hexanethiolate (HT) on the Au(100)-(1 × 1) surface has been studied by density functional theory (DFT) calculations and their results compared to scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) data. We have found two novel surface structure models consisting of adsorbed thiolates on the Au(100)-(1 × 1) surface that fairly account for experimental STM and XPS observations. Surprisingly, these models exhibit better thermodynamic stability than those consisting of thiolate-Auad-thiolate moieties on a reconstructed Au(100)-(1 × 1) surface. Also these proposed models are more stable than the thiolate-Auad-thiolate containing c(4 × 2) lattice on the reconstructed Au(111) suggesting a surface dependent chemistry for thiolates on Au. However, the possible existence of other models with similar or better stability than those proposed in this work and also the possible coexistence of different surface structures and chemistry on the substrate surface cannot be excluded.
publishDate 2016
dc.date.none.fl_str_mv 2016-01
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/11336/48712
Grumelli, Doris Elda; Lobo Maza, Flavia Emilia; Kern, Klaus; Salvarezza, Roberto Carlos; Carro, Pilar; Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates; American Chemical Society; Journal of Physical Chemistry C; 120; 1; 1-2016; 291-296
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/48712
identifier_str_mv Grumelli, Doris Elda; Lobo Maza, Flavia Emilia; Kern, Klaus; Salvarezza, Roberto Carlos; Carro, Pilar; Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates; American Chemical Society; Journal of Physical Chemistry C; 120; 1; 1-2016; 291-296
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/doi/10.1021/acs.jpcc.5b09459
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.5b09459
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 13.13397

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