Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111)

Autores
Carro, Pilar; Pensa, Evangelina Laura; Vericat, Carolina; Salvarezza, Roberto Carlos
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A detailed density functional calculation (DFT) study including van der Waals (vdW) dispersion forces of different adatom-containing models (RS−Auad−SR) at saturation coverage for methanethiol (MT), butanethiol (BT), and hexanethiol (HT) on Au(111) is presented. The stability analysis of these lattices shows a transition from the (3 × 4) to the c(4 × 2) surface structure when the number of C atoms in the alkanethiol chain is larger than 2, fairly predicting recent experimental observations for these systems. The transition takes place when the smaller energy needed to reconstruct the Au(111) surface and the larger binding energy for MT in the (3 × 4) MT lattice is compensated by a larger interaction energy between hydrocarbon chains in the c(4 × 2) lattice for BT and HT. Our calculations therefore explain why the (3 × 4) lattice is more stable for MT and ethanethiol (ET) while the c(4 × 2) lattice predominates for longer alkanethiols, thus shedding light on the behavior of alkanethiol self-assembled monolayers (SAMs) on Au(111).
Fil: Carro, Pilar. Universidad de La Laguna; España
Fil: Pensa, Evangelina Laura. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicaciones; Argentina
Fil: Vericat, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicaciones; Argentina
Fil: Salvarezza, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicaciones; Argentina
Materia
Self-Assembled Monolayers
Alkanethiolate
Structure Transitions
Au(111)
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:11336/1276
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/1276
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111)Carro, PilarPensa, Evangelina LauraVericat, CarolinaSalvarezza, Roberto CarlosSelf-Assembled MonolayersAlkanethiolateStructure TransitionsAu(111)https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A detailed density functional calculation (DFT) study including van der Waals (vdW) dispersion forces of different adatom-containing models (RS−Auad−SR) at saturation coverage for methanethiol (MT), butanethiol (BT), and hexanethiol (HT) on Au(111) is presented. The stability analysis of these lattices shows a transition from the (3 × 4) to the c(4 × 2) surface structure when the number of C atoms in the alkanethiol chain is larger than 2, fairly predicting recent experimental observations for these systems. The transition takes place when the smaller energy needed to reconstruct the Au(111) surface and the larger binding energy for MT in the (3 × 4) MT lattice is compensated by a larger interaction energy between hydrocarbon chains in the c(4 × 2) lattice for BT and HT. Our calculations therefore explain why the (3 × 4) lattice is more stable for MT and ethanethiol (ET) while the c(4 × 2) lattice predominates for longer alkanethiols, thus shedding light on the behavior of alkanethiol self-assembled monolayers (SAMs) on Au(111).Fil: Carro, Pilar. Universidad de La Laguna; EspañaFil: Pensa, Evangelina Laura. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicaciones; ArgentinaFil: Vericat, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicaciones; ArgentinaFil: Salvarezza, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicaciones; ArgentinaAmerican Chemical Society2013-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/1276Carro, Pilar; Pensa, Evangelina Laura; Vericat, Carolina; Salvarezza, Roberto Carlos; Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111); American Chemical Society; Journal of Physical Chemistry C; 117; 5; 1-2013; 2160-21651932-7447enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/pdf/10.1021/jp310800einfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp310800einfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:05:32Zoai:ri.conicet.gov.ar:11336/1276instacron: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 10:05:33.024CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111)
title Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111)
spellingShingle Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111)
Carro, Pilar
Self-Assembled Monolayers
Alkanethiolate
Structure Transitions
Au(111)
title_short Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111)
title_full Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111)
title_fullStr Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111)
title_full_unstemmed Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111)
title_sort Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111)
dc.creator.none.fl_str_mv Carro, Pilar
Pensa, Evangelina Laura
Vericat, Carolina
Salvarezza, Roberto Carlos
author Carro, Pilar
author_facet Carro, Pilar
Pensa, Evangelina Laura
Vericat, Carolina
Salvarezza, Roberto Carlos
author_role author
author2 Pensa, Evangelina Laura
Vericat, Carolina
Salvarezza, Roberto Carlos
author2_role author
author
author
dc.subject.none.fl_str_mv Self-Assembled Monolayers
Alkanethiolate
Structure Transitions
Au(111)
topic Self-Assembled Monolayers
Alkanethiolate
Structure Transitions
Au(111)
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A detailed density functional calculation (DFT) study including van der Waals (vdW) dispersion forces of different adatom-containing models (RS−Auad−SR) at saturation coverage for methanethiol (MT), butanethiol (BT), and hexanethiol (HT) on Au(111) is presented. The stability analysis of these lattices shows a transition from the (3 × 4) to the c(4 × 2) surface structure when the number of C atoms in the alkanethiol chain is larger than 2, fairly predicting recent experimental observations for these systems. The transition takes place when the smaller energy needed to reconstruct the Au(111) surface and the larger binding energy for MT in the (3 × 4) MT lattice is compensated by a larger interaction energy between hydrocarbon chains in the c(4 × 2) lattice for BT and HT. Our calculations therefore explain why the (3 × 4) lattice is more stable for MT and ethanethiol (ET) while the c(4 × 2) lattice predominates for longer alkanethiols, thus shedding light on the behavior of alkanethiol self-assembled monolayers (SAMs) on Au(111).
Fil: Carro, Pilar. Universidad de La Laguna; España
Fil: Pensa, Evangelina Laura. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicaciones; Argentina
Fil: Vericat, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicaciones; Argentina
Fil: Salvarezza, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicaciones; Argentina
description A detailed density functional calculation (DFT) study including van der Waals (vdW) dispersion forces of different adatom-containing models (RS−Auad−SR) at saturation coverage for methanethiol (MT), butanethiol (BT), and hexanethiol (HT) on Au(111) is presented. The stability analysis of these lattices shows a transition from the (3 × 4) to the c(4 × 2) surface structure when the number of C atoms in the alkanethiol chain is larger than 2, fairly predicting recent experimental observations for these systems. The transition takes place when the smaller energy needed to reconstruct the Au(111) surface and the larger binding energy for MT in the (3 × 4) MT lattice is compensated by a larger interaction energy between hydrocarbon chains in the c(4 × 2) lattice for BT and HT. Our calculations therefore explain why the (3 × 4) lattice is more stable for MT and ethanethiol (ET) while the c(4 × 2) lattice predominates for longer alkanethiols, thus shedding light on the behavior of alkanethiol self-assembled monolayers (SAMs) on Au(111).
publishDate 2013
dc.date.none.fl_str_mv 2013-01
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/11336/1276
Carro, Pilar; Pensa, Evangelina Laura; Vericat, Carolina; Salvarezza, Roberto Carlos; Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111); American Chemical Society; Journal of Physical Chemistry C; 117; 5; 1-2013; 2160-2165
1932-7447
url http://hdl.handle.net/11336/1276
identifier_str_mv Carro, Pilar; Pensa, Evangelina Laura; Vericat, Carolina; Salvarezza, Roberto Carlos; Hydrocarbon chain length induces surface structure transitions in alkanethiolate-Au adatom self-assembled monolayers on Au(111); American Chemical Society; Journal of Physical Chemistry C; 117; 5; 1-2013; 2160-2165
1932-7447
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/pdf/10.1021/jp310800e
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp310800e
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_ 1842269916265185280
score 13.13397

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