AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study

Autores
Tielens, Frederik; Santos, Elizabeth del Carmen
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The bonding of propanethiol molecules on a Au(111) surface is investigated using period DFT calculations within the framework of our model for chemical bond breaking that was recently proposed. The S-H bond breaking and the Au-S bond formation are analyzed through the evolution of the density of states. The energetics confirms the complexity of the reaction emerging from the interthiol chain interaction. The formation of a self-assembled monolayer is explained through a two-step mechanism, S-H bond breaking and Au-S bond formation. The production of H2 is found to be more favorable than the formation of Au-H species. The bonding and antibonding electronic states of the S-H bond have been identified and their evolutions during the process of bond breaking carefully analyzed. The corresponding bonding and antibonding states for the C-S bond are practically not affected during this process, indicating that the bond is preserved. The s orbital of the hydrogen atom strongly interacts with the gold surface and finally a Au-H bond is formed.
Fil: Tielens, Frederik. Sorbonne University. Campus Pierre Et Marie Curie; Francia. Centre National de la Recherche Scientifique; Francia
Fil: Santos, Elizabeth del Carmen. Universitat Ulm; Alemania. 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
Materia
SAMs
DFT
Bond Breaking
Monolayers
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:11336/186555
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/186555
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical studyTielens, FrederikSantos, Elizabeth del CarmenSAMsDFTBond BreakingMonolayershttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The bonding of propanethiol molecules on a Au(111) surface is investigated using period DFT calculations within the framework of our model for chemical bond breaking that was recently proposed. The S-H bond breaking and the Au-S bond formation are analyzed through the evolution of the density of states. The energetics confirms the complexity of the reaction emerging from the interthiol chain interaction. The formation of a self-assembled monolayer is explained through a two-step mechanism, S-H bond breaking and Au-S bond formation. The production of H2 is found to be more favorable than the formation of Au-H species. The bonding and antibonding electronic states of the S-H bond have been identified and their evolutions during the process of bond breaking carefully analyzed. The corresponding bonding and antibonding states for the C-S bond are practically not affected during this process, indicating that the bond is preserved. The s orbital of the hydrogen atom strongly interacts with the gold surface and finally a Au-H bond is formed.Fil: Tielens, Frederik. Sorbonne University. Campus Pierre Et Marie Curie; Francia. Centre National de la Recherche Scientifique; FranciaFil: Santos, Elizabeth del Carmen. Universitat Ulm; Alemania. 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; ArgentinaAmerican Chemical Society2010-05-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/186555Tielens, Frederik; Santos, Elizabeth del Carmen; AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study; American Chemical Society; Journal of Physical Chemistry C; 114; 20; 5-5-2010; 9444-94521932-74471932-7455CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp102036rinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp102036rinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:05:43Zoai:ri.conicet.gov.ar:11336/186555instacron: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 13:05:43.974CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study
title AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study
spellingShingle AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study
Tielens, Frederik
SAMs
DFT
Bond Breaking
Monolayers
title_short AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study
title_full AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study
title_fullStr AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study
title_full_unstemmed AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study
title_sort AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study
dc.creator.none.fl_str_mv Tielens, Frederik
Santos, Elizabeth del Carmen
author Tielens, Frederik
author_facet Tielens, Frederik
Santos, Elizabeth del Carmen
author_role author
author2 Santos, Elizabeth del Carmen
author2_role author
dc.subject.none.fl_str_mv SAMs
DFT
Bond Breaking
Monolayers
topic SAMs
DFT
Bond Breaking
Monolayers
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The bonding of propanethiol molecules on a Au(111) surface is investigated using period DFT calculations within the framework of our model for chemical bond breaking that was recently proposed. The S-H bond breaking and the Au-S bond formation are analyzed through the evolution of the density of states. The energetics confirms the complexity of the reaction emerging from the interthiol chain interaction. The formation of a self-assembled monolayer is explained through a two-step mechanism, S-H bond breaking and Au-S bond formation. The production of H2 is found to be more favorable than the formation of Au-H species. The bonding and antibonding electronic states of the S-H bond have been identified and their evolutions during the process of bond breaking carefully analyzed. The corresponding bonding and antibonding states for the C-S bond are practically not affected during this process, indicating that the bond is preserved. The s orbital of the hydrogen atom strongly interacts with the gold surface and finally a Au-H bond is formed.
Fil: Tielens, Frederik. Sorbonne University. Campus Pierre Et Marie Curie; Francia. Centre National de la Recherche Scientifique; Francia
Fil: Santos, Elizabeth del Carmen. Universitat Ulm; Alemania. 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
description The bonding of propanethiol molecules on a Au(111) surface is investigated using period DFT calculations within the framework of our model for chemical bond breaking that was recently proposed. The S-H bond breaking and the Au-S bond formation are analyzed through the evolution of the density of states. The energetics confirms the complexity of the reaction emerging from the interthiol chain interaction. The formation of a self-assembled monolayer is explained through a two-step mechanism, S-H bond breaking and Au-S bond formation. The production of H2 is found to be more favorable than the formation of Au-H species. The bonding and antibonding electronic states of the S-H bond have been identified and their evolutions during the process of bond breaking carefully analyzed. The corresponding bonding and antibonding states for the C-S bond are practically not affected during this process, indicating that the bond is preserved. The s orbital of the hydrogen atom strongly interacts with the gold surface and finally a Au-H bond is formed.
publishDate 2010
dc.date.none.fl_str_mv 2010-05-05
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/11336/186555
Tielens, Frederik; Santos, Elizabeth del Carmen; AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study; American Chemical Society; Journal of Physical Chemistry C; 114; 20; 5-5-2010; 9444-9452
1932-7447
1932-7455
CONICET Digital
CONICET
url http://hdl.handle.net/11336/186555
identifier_str_mv Tielens, Frederik; Santos, Elizabeth del Carmen; AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study; American Chemical Society; Journal of Physical Chemistry C; 114; 20; 5-5-2010; 9444-9452
1932-7447
1932-7455
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/jp102036r
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp102036r
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 12.993085

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