Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces

Autores
Wang, Y.; Solano Canchaya, José Gabriel; Alcamí, M.; Busnengo, Heriberto Fabio; Martín, F.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A temperature-induced commensurate solid?solid phase transition in self-assembled monolayers (SAMs) of alkylthiolates lying on Pt(111) is predicted from molecular dynamics simulations based on ab initio potential energy surfaces. As the system cools down from room temperature to low enough temperature, SAMs of alkylthiolates with more than 12 carbon atoms undergo an abrupt change of orientation from a nearly upright to a tilted configuration. As the initial hexagonal arrangement of the sulfur headgroups is kept fixed during the simulations, the phase transition is entirely governed by chain?chain interactions. Similar commensurate phase transitions are predicted for hexagonally arranged SAMs with lattice spacings of the order of 4.7?4.9 Å, which, among others, excludes the well-known cases of densely packed SAMs of alkylthiolates on Au(111) and Ag(111). These findings could be relevant for the design of novel electronic or optical devices controllable by temperature.
Fil: Wang, Y.. Universidad Autónoma de Madrid; España
Fil: Solano Canchaya, José Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Alcamí, M.. Universidad Autónoma de Madrid; España
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Martín, F.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Materia
Auto-ensamblados
Dinámica Molecular
Transiciones de fase
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acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
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Consejo Nacional de Investigaciones Científicas y Técnicas
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oai:ri.conicet.gov.ar:11336/268484
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal SurfacesWang, Y.Solano Canchaya, José GabrielAlcamí, M.Busnengo, Heriberto FabioMartín, F.Auto-ensambladosDinámica MolecularTransiciones de fasehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A temperature-induced commensurate solid?solid phase transition in self-assembled monolayers (SAMs) of alkylthiolates lying on Pt(111) is predicted from molecular dynamics simulations based on ab initio potential energy surfaces. As the system cools down from room temperature to low enough temperature, SAMs of alkylthiolates with more than 12 carbon atoms undergo an abrupt change of orientation from a nearly upright to a tilted configuration. As the initial hexagonal arrangement of the sulfur headgroups is kept fixed during the simulations, the phase transition is entirely governed by chain?chain interactions. Similar commensurate phase transitions are predicted for hexagonally arranged SAMs with lattice spacings of the order of 4.7?4.9 Å, which, among others, excludes the well-known cases of densely packed SAMs of alkylthiolates on Au(111) and Ag(111). These findings could be relevant for the design of novel electronic or optical devices controllable by temperature.Fil: Wang, Y.. Universidad Autónoma de Madrid; EspañaFil: Solano Canchaya, José Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Alcamí, M.. Universidad Autónoma de Madrid; EspañaFil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Martín, F.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaAmerican 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/11336/268484Wang, Y.; Solano Canchaya, José Gabriel; Alcamí, M.; Busnengo, Heriberto Fabio; Martín, F.; Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces; American Chemical Society; Journal of the American Chemical Society; 134; 32; 8-2012; 13224-132270002-7863CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/ja305842tinfo:eu-repo/semantics/altIdentifier/doi/10.1021/ja305842tinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:20:00Zoai:ri.conicet.gov.ar:11336/268484instacron: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:34982025-10-22 12:20:01.078CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces
title Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces
spellingShingle Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces
Wang, Y.
Auto-ensamblados
Dinámica Molecular
Transiciones de fase
title_short Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces
title_full Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces
title_fullStr Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces
title_full_unstemmed Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces
title_sort Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces
dc.creator.none.fl_str_mv Wang, Y.
Solano Canchaya, José Gabriel
Alcamí, M.
Busnengo, Heriberto Fabio
Martín, F.
author Wang, Y.
author_facet Wang, Y.
Solano Canchaya, José Gabriel
Alcamí, M.
Busnengo, Heriberto Fabio
Martín, F.
author_role author
author2 Solano Canchaya, José Gabriel
Alcamí, M.
Busnengo, Heriberto Fabio
Martín, F.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Auto-ensamblados
Dinámica Molecular
Transiciones de fase
topic Auto-ensamblados
Dinámica Molecular
Transiciones de fase
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 temperature-induced commensurate solid?solid phase transition in self-assembled monolayers (SAMs) of alkylthiolates lying on Pt(111) is predicted from molecular dynamics simulations based on ab initio potential energy surfaces. As the system cools down from room temperature to low enough temperature, SAMs of alkylthiolates with more than 12 carbon atoms undergo an abrupt change of orientation from a nearly upright to a tilted configuration. As the initial hexagonal arrangement of the sulfur headgroups is kept fixed during the simulations, the phase transition is entirely governed by chain?chain interactions. Similar commensurate phase transitions are predicted for hexagonally arranged SAMs with lattice spacings of the order of 4.7?4.9 Å, which, among others, excludes the well-known cases of densely packed SAMs of alkylthiolates on Au(111) and Ag(111). These findings could be relevant for the design of novel electronic or optical devices controllable by temperature.
Fil: Wang, Y.. Universidad Autónoma de Madrid; España
Fil: Solano Canchaya, José Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Alcamí, M.. Universidad Autónoma de Madrid; España
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Martín, F.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
description A temperature-induced commensurate solid?solid phase transition in self-assembled monolayers (SAMs) of alkylthiolates lying on Pt(111) is predicted from molecular dynamics simulations based on ab initio potential energy surfaces. As the system cools down from room temperature to low enough temperature, SAMs of alkylthiolates with more than 12 carbon atoms undergo an abrupt change of orientation from a nearly upright to a tilted configuration. As the initial hexagonal arrangement of the sulfur headgroups is kept fixed during the simulations, the phase transition is entirely governed by chain?chain interactions. Similar commensurate phase transitions are predicted for hexagonally arranged SAMs with lattice spacings of the order of 4.7?4.9 Å, which, among others, excludes the well-known cases of densely packed SAMs of alkylthiolates on Au(111) and Ag(111). These findings could be relevant for the design of novel electronic or optical devices controllable by temperature.
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/11336/268484
Wang, Y.; Solano Canchaya, José Gabriel; Alcamí, M.; Busnengo, Heriberto Fabio; Martín, F.; Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces; American Chemical Society; Journal of the American Chemical Society; 134; 32; 8-2012; 13224-13227
0002-7863
CONICET Digital
CONICET
url http://hdl.handle.net/11336/268484
identifier_str_mv Wang, Y.; Solano Canchaya, José Gabriel; Alcamí, M.; Busnengo, Heriberto Fabio; Martín, F.; Commensurate Solid–Solid Phase Transitions in Self-Assembled Monolayers of Alkylthiolates Lying on Metal Surfaces; American Chemical Society; Journal of the American Chemical Society; 134; 32; 8-2012; 13224-13227
0002-7863
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/ja305842t
info:eu-repo/semantics/altIdentifier/doi/10.1021/ja305842t
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 12.982451

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