Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study

Autores
Luque, Noelia B.; Santos, Elizabeth del Carmen; Andres, Juan; Tielens, Frederik
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Periodic density functional calculations have been carried out to investigate both the thiol adsorption on Au(111) surface and the reaction mechanism for the formation of the self-assembled monolayers, taking propanethiol as a representative example. The effect of coverage and surface defects (adatoms and vacancies) has been analyzed. It is found that the most stable physisorption (undissociated) site is an adatom site, whereas the chemisorption site for the thiol is a vacancy site or protrusion consisting of a pair of adatoms, followed by one adatom site. The results point out that the thiolate selfassembled monolayer adsorption process occurs preferentially on step edges.
Fil: Luque, Noelia B.. Centre National de la Recherche Scientifique; Francia. Universite de Paris; Francia. Universitat Ulm; Alemania
Fil: Santos, Elizabeth del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universitat Ulm; Alemania
Fil: Andres, Juan. Universitat Jaume I; España
Fil: Tielens, Frederik. Universite de Paris; Francia
Materia
Propanethiol
SAMs
Gold
Density functional theory
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:11336/279469
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical StudyLuque, Noelia B.Santos, Elizabeth del CarmenAndres, JuanTielens, FrederikPropanethiolSAMsGoldDensity functional theoryhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Periodic density functional calculations have been carried out to investigate both the thiol adsorption on Au(111) surface and the reaction mechanism for the formation of the self-assembled monolayers, taking propanethiol as a representative example. The effect of coverage and surface defects (adatoms and vacancies) has been analyzed. It is found that the most stable physisorption (undissociated) site is an adatom site, whereas the chemisorption site for the thiol is a vacancy site or protrusion consisting of a pair of adatoms, followed by one adatom site. The results point out that the thiolate selfassembled monolayer adsorption process occurs preferentially on step edges.Fil: Luque, Noelia B.. Centre National de la Recherche Scientifique; Francia. Universite de Paris; Francia. Universitat Ulm; AlemaniaFil: Santos, Elizabeth del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universitat Ulm; AlemaniaFil: Andres, Juan. Universitat Jaume I; EspañaFil: Tielens, Frederik. Universite de Paris; FranciaAmerican Chemical Society2011-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/279469Luque, Noelia B.; Santos, Elizabeth del Carmen; Andres, Juan; Tielens, Frederik; Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study; American Chemical Society; Langmuir; 27; 23; 10-2011; 14514-145210743-7463CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/la202861sinfo:eu-repo/semantics/altIdentifier/doi/10.1021/la202861sinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-02-06T12:08:58Zoai:ri.conicet.gov.ar:11336/279469instacron: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:34982026-02-06 12:08:58.454CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study
title Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study
spellingShingle Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study
Luque, Noelia B.
Propanethiol
SAMs
Gold
Density functional theory
title_short Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study
title_full Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study
title_fullStr Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study
title_full_unstemmed Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study
title_sort Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study
dc.creator.none.fl_str_mv Luque, Noelia B.
Santos, Elizabeth del Carmen
Andres, Juan
Tielens, Frederik
author Luque, Noelia B.
author_facet Luque, Noelia B.
Santos, Elizabeth del Carmen
Andres, Juan
Tielens, Frederik
author_role author
author2 Santos, Elizabeth del Carmen
Andres, Juan
Tielens, Frederik
author2_role author
author
author
dc.subject.none.fl_str_mv Propanethiol
SAMs
Gold
Density functional theory
topic Propanethiol
SAMs
Gold
Density functional theory
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Periodic density functional calculations have been carried out to investigate both the thiol adsorption on Au(111) surface and the reaction mechanism for the formation of the self-assembled monolayers, taking propanethiol as a representative example. The effect of coverage and surface defects (adatoms and vacancies) has been analyzed. It is found that the most stable physisorption (undissociated) site is an adatom site, whereas the chemisorption site for the thiol is a vacancy site or protrusion consisting of a pair of adatoms, followed by one adatom site. The results point out that the thiolate selfassembled monolayer adsorption process occurs preferentially on step edges.
Fil: Luque, Noelia B.. Centre National de la Recherche Scientifique; Francia. Universite de Paris; Francia. Universitat Ulm; Alemania
Fil: Santos, Elizabeth del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universitat Ulm; Alemania
Fil: Andres, Juan. Universitat Jaume I; España
Fil: Tielens, Frederik. Universite de Paris; Francia
description Periodic density functional calculations have been carried out to investigate both the thiol adsorption on Au(111) surface and the reaction mechanism for the formation of the self-assembled monolayers, taking propanethiol as a representative example. The effect of coverage and surface defects (adatoms and vacancies) has been analyzed. It is found that the most stable physisorption (undissociated) site is an adatom site, whereas the chemisorption site for the thiol is a vacancy site or protrusion consisting of a pair of adatoms, followed by one adatom site. The results point out that the thiolate selfassembled monolayer adsorption process occurs preferentially on step edges.
publishDate 2011
dc.date.none.fl_str_mv 2011-10
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/11336/279469
Luque, Noelia B.; Santos, Elizabeth del Carmen; Andres, Juan; Tielens, Frederik; Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study; American Chemical Society; Langmuir; 27; 23; 10-2011; 14514-14521
0743-7463
CONICET Digital
CONICET
url http://hdl.handle.net/11336/279469
identifier_str_mv Luque, Noelia B.; Santos, Elizabeth del Carmen; Andres, Juan; Tielens, Frederik; Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study; American Chemical Society; Langmuir; 27; 23; 10-2011; 14514-14521
0743-7463
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/la202861s
info:eu-repo/semantics/altIdentifier/doi/10.1021/la202861s
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 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 13.106097

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