Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111)

Autores
Carro, P.; Torres, D.; Diaz, R.; Salvarezza, Roberto Carlos; Illas, F.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Periodic density functional calculations probe that step edges play a key role as source of defects during self-assembly. It is shown that the self-assembly process strongly reduces the energy required to strip an atom from the gold surface, locally increasing the concentration of surface defects. The thermodynamic driving force for the atom stripping is considerably more favorable along step-edge lines within the self-assembly than on the higher-coordinated terrace sites. Furthermore, the clustering of surface defects is considered, and we probe that the formation of aggregates of vacancies in the form of vacancy pits significantly stabilizes the self-assembly on the terraces of gold, where the role of the step edges is expected to be less significant. The high stability of pit-like structures arises from a balance between the corrugation and the enhanced bonding of defect-rich substrates. Our results demonstrate the important role that step edges play during assembly and could be very valuable for discovering defect-free assembled structures.
Fil: Carro, P.. Universidad de La Laguna; España
Fil: Torres, D.. Universidad de Barcelona; España
Fil: Diaz, R.. Instituto IMDEA Energía; España
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: Illas, F.. Universidad de Barcelona; España
Materia
Au(111)
Thiols
Sams
Defects
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:11336/75178
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/75178
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111)Carro, P.Torres, D.Diaz, R.Salvarezza, Roberto CarlosIllas, F.Au(111)ThiolsSamsDefectshttps://purl.org/becyt/ford/2.10https://purl.org/becyt/ford/2Periodic density functional calculations probe that step edges play a key role as source of defects during self-assembly. It is shown that the self-assembly process strongly reduces the energy required to strip an atom from the gold surface, locally increasing the concentration of surface defects. The thermodynamic driving force for the atom stripping is considerably more favorable along step-edge lines within the self-assembly than on the higher-coordinated terrace sites. Furthermore, the clustering of surface defects is considered, and we probe that the formation of aggregates of vacancies in the form of vacancy pits significantly stabilizes the self-assembly on the terraces of gold, where the role of the step edges is expected to be less significant. The high stability of pit-like structures arises from a balance between the corrugation and the enhanced bonding of defect-rich substrates. Our results demonstrate the important role that step edges play during assembly and could be very valuable for discovering defect-free assembled structures.Fil: Carro, P.. Universidad de La Laguna; EspañaFil: Torres, D.. Universidad de Barcelona; EspañaFil: Diaz, R.. Instituto IMDEA Energía; EspañaFil: 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: Illas, F.. Universidad de Barcelona; EspañaAmerican Chemical Society2012-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/75178Carro, P.; Torres, D.; Diaz, R.; Salvarezza, Roberto Carlos; Illas, F.; Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111); American Chemical Society; Journal of Physical Chemistry Letters; 3; 16; 8-2012; 2159-21631948-7185CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jz300712ginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jz300712ginfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:02:01Zoai:ri.conicet.gov.ar:11336/75178instacron: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:34982025-09-29 10:02:02.086CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111)
title Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111)
spellingShingle Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111)
Carro, P.
Au(111)
Thiols
Sams
Defects
title_short Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111)
title_full Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111)
title_fullStr Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111)
title_full_unstemmed Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111)
title_sort Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111)
dc.creator.none.fl_str_mv Carro, P.
Torres, D.
Diaz, R.
Salvarezza, Roberto Carlos
Illas, F.
author Carro, P.
author_facet Carro, P.
Torres, D.
Diaz, R.
Salvarezza, Roberto Carlos
Illas, F.
author_role author
author2 Torres, D.
Diaz, R.
Salvarezza, Roberto Carlos
Illas, F.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Au(111)
Thiols
Sams
Defects
topic Au(111)
Thiols
Sams
Defects
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.10
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv Periodic density functional calculations probe that step edges play a key role as source of defects during self-assembly. It is shown that the self-assembly process strongly reduces the energy required to strip an atom from the gold surface, locally increasing the concentration of surface defects. The thermodynamic driving force for the atom stripping is considerably more favorable along step-edge lines within the self-assembly than on the higher-coordinated terrace sites. Furthermore, the clustering of surface defects is considered, and we probe that the formation of aggregates of vacancies in the form of vacancy pits significantly stabilizes the self-assembly on the terraces of gold, where the role of the step edges is expected to be less significant. The high stability of pit-like structures arises from a balance between the corrugation and the enhanced bonding of defect-rich substrates. Our results demonstrate the important role that step edges play during assembly and could be very valuable for discovering defect-free assembled structures.
Fil: Carro, P.. Universidad de La Laguna; España
Fil: Torres, D.. Universidad de Barcelona; España
Fil: Diaz, R.. Instituto IMDEA Energía; España
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: Illas, F.. Universidad de Barcelona; España
description Periodic density functional calculations probe that step edges play a key role as source of defects during self-assembly. It is shown that the self-assembly process strongly reduces the energy required to strip an atom from the gold surface, locally increasing the concentration of surface defects. The thermodynamic driving force for the atom stripping is considerably more favorable along step-edge lines within the self-assembly than on the higher-coordinated terrace sites. Furthermore, the clustering of surface defects is considered, and we probe that the formation of aggregates of vacancies in the form of vacancy pits significantly stabilizes the self-assembly on the terraces of gold, where the role of the step edges is expected to be less significant. The high stability of pit-like structures arises from a balance between the corrugation and the enhanced bonding of defect-rich substrates. Our results demonstrate the important role that step edges play during assembly and could be very valuable for discovering defect-free assembled structures.
publishDate 2012
dc.date.none.fl_str_mv 2012-08
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/11336/75178
Carro, P.; Torres, D.; Diaz, R.; Salvarezza, Roberto Carlos; Illas, F.; Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111); American Chemical Society; Journal of Physical Chemistry Letters; 3; 16; 8-2012; 2159-2163
1948-7185
CONICET Digital
CONICET
url http://hdl.handle.net/11336/75178
identifier_str_mv Carro, P.; Torres, D.; Diaz, R.; Salvarezza, Roberto Carlos; Illas, F.; Mechanisms of defect generation and clustering in CH 3S Self-assembled monolayers on Au(111); American Chemical Society; Journal of Physical Chemistry Letters; 3; 16; 8-2012; 2159-2163
1948-7185
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/jz300712g
info:eu-repo/semantics/altIdentifier/doi/10.1021/jz300712g
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
_version_ 1844613819987394560
score 13.070432

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