Study of the interaction between short alkanethiols from ab initio calculations

Autores
Solano Canchaya, José Gabriel; Wang, Y.; Alcamí, M.; Martín, F.; Busnengo, Heriberto Fabio
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have developed a force field to describe the interaction of alkanethiols HS(CH2)n-1CH3 (Cn for short) by fitting a set of 220 interaction energies for dimers of Cn (with n = 1,2,…6) and CH4 molecules obtained from second-order Møller–Plesset perturbation theory calculations. The derived force field, based on a sum of so-called exp-6 pairwise potentials and effective Coulomb interaction potential between the HS- heads, predicts very well the interaction energies for dimers and trimers of alkanethiols not included in the input database for the fit. Also the calculated minimum energy tilt angle of the alkyl chains for a hexagonal arrangement of alkanethiolates with a nearest neighbor distance of 5 Å is in good agreement with the available experimental data for a self-assembled monolayer (SAM) on Au(111). Thus, the derived force field might be suitable for large-scale molecular dynamics and/or Monte Carlo simulations to predict the structure, stability and/or kinetics of SAMs on other surfaces.
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: Wang, Y.. Universidad Autónoma de Madrid; España
Fil: Alcamí, M.. Universidad Autónoma de Madrid; España
Fil: Martín, F.. 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
Materia
Self-assembled monolayers
Alkanethiols
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:11336/279119
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Study of the interaction between short alkanethiols from ab initio calculationsSolano Canchaya, José GabrielWang, Y.Alcamí, M.Martín, F.Busnengo, Heriberto FabioSelf-assembled monolayersAlkanethiolshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We have developed a force field to describe the interaction of alkanethiols HS(CH2)n-1CH3 (Cn for short) by fitting a set of 220 interaction energies for dimers of Cn (with n = 1,2,…6) and CH4 molecules obtained from second-order Møller–Plesset perturbation theory calculations. The derived force field, based on a sum of so-called exp-6 pairwise potentials and effective Coulomb interaction potential between the HS- heads, predicts very well the interaction energies for dimers and trimers of alkanethiols not included in the input database for the fit. Also the calculated minimum energy tilt angle of the alkyl chains for a hexagonal arrangement of alkanethiolates with a nearest neighbor distance of 5 Å is in good agreement with the available experimental data for a self-assembled monolayer (SAM) on Au(111). Thus, the derived force field might be suitable for large-scale molecular dynamics and/or Monte Carlo simulations to predict the structure, stability and/or kinetics of SAMs on other surfaces.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; ArgentinaFil: Wang, Y.. Universidad Autónoma de Madrid; EspañaFil: Alcamí, M.. Universidad Autónoma de Madrid; EspañaFil: Martín, F.. 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; ArgentinaRoyal Society of Chemistry2010-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/279119Solano Canchaya, José Gabriel; Wang, Y.; Alcamí, M.; Martín, F.; Busnengo, Heriberto Fabio; Study of the interaction between short alkanethiols from ab initio calculations; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 12; 6-2010; 7555-75651463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlelanding/2010/cp/b923428dinfo:eu-repo/semantics/altIdentifier/doi/10.1039/B923428Dinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-01-14T11:54:00Zoai:ri.conicet.gov.ar:11336/279119instacron: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:34982026-01-14 11:54:00.3CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Study of the interaction between short alkanethiols from ab initio calculations
title Study of the interaction between short alkanethiols from ab initio calculations
spellingShingle Study of the interaction between short alkanethiols from ab initio calculations
Solano Canchaya, José Gabriel
Self-assembled monolayers
Alkanethiols
title_short Study of the interaction between short alkanethiols from ab initio calculations
title_full Study of the interaction between short alkanethiols from ab initio calculations
title_fullStr Study of the interaction between short alkanethiols from ab initio calculations
title_full_unstemmed Study of the interaction between short alkanethiols from ab initio calculations
title_sort Study of the interaction between short alkanethiols from ab initio calculations
dc.creator.none.fl_str_mv Solano Canchaya, José Gabriel
Wang, Y.
Alcamí, M.
Martín, F.
Busnengo, Heriberto Fabio
author Solano Canchaya, José Gabriel
author_facet Solano Canchaya, José Gabriel
Wang, Y.
Alcamí, M.
Martín, F.
Busnengo, Heriberto Fabio
author_role author
author2 Wang, Y.
Alcamí, M.
Martín, F.
Busnengo, Heriberto Fabio
author2_role author
author
author
author
dc.subject.none.fl_str_mv Self-assembled monolayers
Alkanethiols
topic Self-assembled monolayers
Alkanethiols
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 have developed a force field to describe the interaction of alkanethiols HS(CH2)n-1CH3 (Cn for short) by fitting a set of 220 interaction energies for dimers of Cn (with n = 1,2,…6) and CH4 molecules obtained from second-order Møller–Plesset perturbation theory calculations. The derived force field, based on a sum of so-called exp-6 pairwise potentials and effective Coulomb interaction potential between the HS- heads, predicts very well the interaction energies for dimers and trimers of alkanethiols not included in the input database for the fit. Also the calculated minimum energy tilt angle of the alkyl chains for a hexagonal arrangement of alkanethiolates with a nearest neighbor distance of 5 Å is in good agreement with the available experimental data for a self-assembled monolayer (SAM) on Au(111). Thus, the derived force field might be suitable for large-scale molecular dynamics and/or Monte Carlo simulations to predict the structure, stability and/or kinetics of SAMs on other surfaces.
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: Wang, Y.. Universidad Autónoma de Madrid; España
Fil: Alcamí, M.. Universidad Autónoma de Madrid; España
Fil: Martín, F.. 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
description We have developed a force field to describe the interaction of alkanethiols HS(CH2)n-1CH3 (Cn for short) by fitting a set of 220 interaction energies for dimers of Cn (with n = 1,2,…6) and CH4 molecules obtained from second-order Møller–Plesset perturbation theory calculations. The derived force field, based on a sum of so-called exp-6 pairwise potentials and effective Coulomb interaction potential between the HS- heads, predicts very well the interaction energies for dimers and trimers of alkanethiols not included in the input database for the fit. Also the calculated minimum energy tilt angle of the alkyl chains for a hexagonal arrangement of alkanethiolates with a nearest neighbor distance of 5 Å is in good agreement with the available experimental data for a self-assembled monolayer (SAM) on Au(111). Thus, the derived force field might be suitable for large-scale molecular dynamics and/or Monte Carlo simulations to predict the structure, stability and/or kinetics of SAMs on other surfaces.
publishDate 2010
dc.date.none.fl_str_mv 2010-06
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/11336/279119
Solano Canchaya, José Gabriel; Wang, Y.; Alcamí, M.; Martín, F.; Busnengo, Heriberto Fabio; Study of the interaction between short alkanethiols from ab initio calculations; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 12; 6-2010; 7555-7565
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/279119
identifier_str_mv Solano Canchaya, José Gabriel; Wang, Y.; Alcamí, M.; Martín, F.; Busnengo, Heriberto Fabio; Study of the interaction between short alkanethiols from ab initio calculations; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 12; 6-2010; 7555-7565
1463-9076
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.rsc.org/en/content/articlelanding/2010/cp/b923428d
info:eu-repo/semantics/altIdentifier/doi/10.1039/B923428D
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 Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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 13.113929

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