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 - 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:11336/268484
Ver los metadatos del registro completo
id |
CONICETDig_8e27b0a8c32f63b81f59d191216677b9 |
---|---|
oai_identifier_str |
oai:ri.conicet.gov.ar:11336/268484 |
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 Técnicas2025-09-29T10:46:37Zoai: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:34982025-09-29 10:46:38.131CONICET 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 |
_version_ |
1844614508294701056 |
score |
13.070432 |