Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces

Autores
Wang, Y.; Solano Canchaya, Jose Gabriel; Dong, W.; Alcamí, M.; Busnengo, Heriberto Fabio; Martín, F.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present a molecular dynamics (MD) study on the structure of self-assembled monolayers (SAM) of alkylthiolates on various metal surfaces, with especial attention to Au(111) and Ag(111). Variations in the structure of these SAMs as a function of temperature and alkyl-chain length are systematically investigated. The MD simulations are performed by using a recently developed force field based on second-order Møller−Plesset perturbation theory calculations. Good agreement between the present results and the existing experimental data is found on Au(111). On Ag(111) the comparison between theory and experiment is also satisfactory for alkylthiolates with no more than 14 carbon atoms. The dependences of the average tilt angle of SAMs on temperature and chain length are easily understood by means of a simple single-chain model.
Fil: Wang, Y.. Universidad Autónoma de Madrid; España. Instituto Madrileño de Estudios Avanzados en Nanociencia; España
Fil: Solano Canchaya, Jose Gabriel. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Dong, W.. Ecole Normale Superieure de Lyon. Laboratoire de Chimie; Francia
Fil: Alcamí, M.. Instituto Madrileño de Estudios Avanzados en Nanociencia; España. Universidad Autónoma de Madrid; España
Fil: Busnengo, Heriberto Fabio. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Martín, F.. Instituto Madrileño de Estudios Avanzados en Nanociencia; España. Universidad Autónoma de Madrid; España
Materia
Sams
Alkanethiols
Molecular Dynamics
Montecarlo
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:11336/5970
Acceder
id CONICETDig_5efe268e35567ef9a2bdaa68df4a61b0
oai_identifier_str oai:ri.conicet.gov.ar:11336/5970
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) SurfacesWang, Y.Solano Canchaya, Jose GabrielDong, W.Alcamí, M.Busnengo, Heriberto FabioMartín, F.SamsAlkanethiolsMolecular DynamicsMontecarlohttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We present a molecular dynamics (MD) study on the structure of self-assembled monolayers (SAM) of alkylthiolates on various metal surfaces, with especial attention to Au(111) and Ag(111). Variations in the structure of these SAMs as a function of temperature and alkyl-chain length are systematically investigated. The MD simulations are performed by using a recently developed force field based on second-order Møller−Plesset perturbation theory calculations. Good agreement between the present results and the existing experimental data is found on Au(111). On Ag(111) the comparison between theory and experiment is also satisfactory for alkylthiolates with no more than 14 carbon atoms. The dependences of the average tilt angle of SAMs on temperature and chain length are easily understood by means of a simple single-chain model.Fil: Wang, Y.. Universidad Autónoma de Madrid; España. Instituto Madrileño de Estudios Avanzados en Nanociencia; EspañaFil: Solano Canchaya, Jose Gabriel. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaFil: Dong, W.. Ecole Normale Superieure de Lyon. Laboratoire de Chimie; FranciaFil: Alcamí, M.. Instituto Madrileño de Estudios Avanzados en Nanociencia; España. Universidad Autónoma de Madrid; EspañaFil: Busnengo, Heriberto Fabio. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaFil: Martín, F.. Instituto Madrileño de Estudios Avanzados en Nanociencia; España. Universidad Autónoma de Madrid; EspañaAmerican Chemical Society2014-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5970Wang, Y.; Solano Canchaya, Jose Gabriel; Dong, W.; Alcamí, M.; Busnengo, Heriberto Fabio; et al.; Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces; American Chemical Society; Journal Of Physical Chemistry A; 118; 23; 5-2014; 4138-41461089-5639enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp412285vinfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1021/jp412285vinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:17:10Zoai:ri.conicet.gov.ar:11336/5970instacron: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:34982025-09-10 13:17:10.913CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces
title Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces
spellingShingle Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces
Wang, Y.
Sams
Alkanethiols
Molecular Dynamics
Montecarlo
title_short Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces
title_full Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces
title_fullStr Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces
title_full_unstemmed Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces
title_sort Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces
dc.creator.none.fl_str_mv Wang, Y.
Solano Canchaya, Jose Gabriel
Dong, W.
Alcamí, M.
Busnengo, Heriberto Fabio
Martín, F.
author Wang, Y.
author_facet Wang, Y.
Solano Canchaya, Jose Gabriel
Dong, W.
Alcamí, M.
Busnengo, Heriberto Fabio
Martín, F.
author_role author
author2 Solano Canchaya, Jose Gabriel
Dong, W.
Alcamí, M.
Busnengo, Heriberto Fabio
Martín, F.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Sams
Alkanethiols
Molecular Dynamics
Montecarlo
topic Sams
Alkanethiols
Molecular Dynamics
Montecarlo
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We present a molecular dynamics (MD) study on the structure of self-assembled monolayers (SAM) of alkylthiolates on various metal surfaces, with especial attention to Au(111) and Ag(111). Variations in the structure of these SAMs as a function of temperature and alkyl-chain length are systematically investigated. The MD simulations are performed by using a recently developed force field based on second-order Møller−Plesset perturbation theory calculations. Good agreement between the present results and the existing experimental data is found on Au(111). On Ag(111) the comparison between theory and experiment is also satisfactory for alkylthiolates with no more than 14 carbon atoms. The dependences of the average tilt angle of SAMs on temperature and chain length are easily understood by means of a simple single-chain model.
Fil: Wang, Y.. Universidad Autónoma de Madrid; España. Instituto Madrileño de Estudios Avanzados en Nanociencia; España
Fil: Solano Canchaya, Jose Gabriel. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Dong, W.. Ecole Normale Superieure de Lyon. Laboratoire de Chimie; Francia
Fil: Alcamí, M.. Instituto Madrileño de Estudios Avanzados en Nanociencia; España. Universidad Autónoma de Madrid; España
Fil: Busnengo, Heriberto Fabio. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Martín, F.. Instituto Madrileño de Estudios Avanzados en Nanociencia; España. Universidad Autónoma de Madrid; España
description We present a molecular dynamics (MD) study on the structure of self-assembled monolayers (SAM) of alkylthiolates on various metal surfaces, with especial attention to Au(111) and Ag(111). Variations in the structure of these SAMs as a function of temperature and alkyl-chain length are systematically investigated. The MD simulations are performed by using a recently developed force field based on second-order Møller−Plesset perturbation theory calculations. Good agreement between the present results and the existing experimental data is found on Au(111). On Ag(111) the comparison between theory and experiment is also satisfactory for alkylthiolates with no more than 14 carbon atoms. The dependences of the average tilt angle of SAMs on temperature and chain length are easily understood by means of a simple single-chain model.
publishDate 2014
dc.date.none.fl_str_mv 2014-05
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/11336/5970
Wang, Y.; Solano Canchaya, Jose Gabriel; Dong, W.; Alcamí, M.; Busnengo, Heriberto Fabio; et al.; Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces; American Chemical Society; Journal Of Physical Chemistry A; 118; 23; 5-2014; 4138-4146
1089-5639
url http://hdl.handle.net/11336/5970
identifier_str_mv Wang, Y.; Solano Canchaya, Jose Gabriel; Dong, W.; Alcamí, M.; Busnengo, Heriberto Fabio; et al.; Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces; American Chemical Society; Journal Of Physical Chemistry A; 118; 23; 5-2014; 4138-4146
1089-5639
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/jp412285v
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp412285v
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_ 1842980939412537344
score 12.993085

Publicaciones similares