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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/75178
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oai:ri.conicet.gov.ar:11336/75178 |
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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 Técnicas2025-09-03T09:56:58Zoai: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:34982025-09-03 09:56:58.904CONICET 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 |
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1842269431958339584 |
score |
13.13397 |