Adsorption of methanethiol on Au(111): role of Hydrogen bonds

Autores
Lustemberg, Pablo German; Abufager, Paula Natalia; Martiarena, Maria Luz; Busnengo, Heriberto Fabio
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Through Density Functional Theory calculations (with and without long range dispersion corrections) we investigate and compare the stability of a large set of structures involving methanetiol molecularly adsorbed on Au(1 1 1). In particular, we consider possible cooperative effects like the formation of dimers and chains of molecules interacting through SH⋯SH H-bonds. We conclude that structures of dimer H-bonds are the most stable ones for molecular coverages 1/6 ≲θ≤ 1/3. For this range of coverages, a dimer H-bond moiety can act as a precursor for the S-H bond scission process through a cooperative H transfer mechanism.
Fil: Lustemberg, Pablo German. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Abufager, Paula Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Martiarena, Maria Luz. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Comision Nacional de Energi­a Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); Argentina
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Materia
Methanethiol
H-Bond
Dimer
Dft+D
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/6207
Acceder
id CONICETDig_3ba87ced4111a2ae866975efa9c5d20f
oai_identifier_str oai:ri.conicet.gov.ar:11336/6207
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Adsorption of methanethiol on Au(111): role of Hydrogen bondsLustemberg, Pablo GermanAbufager, Paula NataliaMartiarena, Maria LuzBusnengo, Heriberto FabioMethanethiolH-BondDimerDft+Dhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Through Density Functional Theory calculations (with and without long range dispersion corrections) we investigate and compare the stability of a large set of structures involving methanetiol molecularly adsorbed on Au(1 1 1). In particular, we consider possible cooperative effects like the formation of dimers and chains of molecules interacting through SH⋯SH H-bonds. We conclude that structures of dimer H-bonds are the most stable ones for molecular coverages 1/6 ≲θ≤ 1/3. For this range of coverages, a dimer H-bond moiety can act as a precursor for the S-H bond scission process through a cooperative H transfer mechanism.Fil: Lustemberg, Pablo German. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaFil: Abufager, Paula Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaFil: Martiarena, Maria Luz. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Comision Nacional de Energi­a Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); ArgentinaFil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaElsevier2014-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6207Lustemberg, Pablo German; Abufager, Paula Natalia; Martiarena, Maria Luz; Busnengo, Heriberto Fabio; Adsorption of methanethiol on Au(111): role of Hydrogen bonds; Elsevier; Chemical Physics Letters; 610-611; 9-2014; 381-3870009-2614enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261414006538info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2014.07.064info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:33:54Zoai:ri.conicet.gov.ar:11336/6207instacron: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 09:33:54.996CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Adsorption of methanethiol on Au(111): role of Hydrogen bonds
title Adsorption of methanethiol on Au(111): role of Hydrogen bonds
spellingShingle Adsorption of methanethiol on Au(111): role of Hydrogen bonds
Lustemberg, Pablo German
Methanethiol
H-Bond
Dimer
Dft+D
title_short Adsorption of methanethiol on Au(111): role of Hydrogen bonds
title_full Adsorption of methanethiol on Au(111): role of Hydrogen bonds
title_fullStr Adsorption of methanethiol on Au(111): role of Hydrogen bonds
title_full_unstemmed Adsorption of methanethiol on Au(111): role of Hydrogen bonds
title_sort Adsorption of methanethiol on Au(111): role of Hydrogen bonds
dc.creator.none.fl_str_mv Lustemberg, Pablo German
Abufager, Paula Natalia
Martiarena, Maria Luz
Busnengo, Heriberto Fabio
author Lustemberg, Pablo German
author_facet Lustemberg, Pablo German
Abufager, Paula Natalia
Martiarena, Maria Luz
Busnengo, Heriberto Fabio
author_role author
author2 Abufager, Paula Natalia
Martiarena, Maria Luz
Busnengo, Heriberto Fabio
author2_role author
author
author
dc.subject.none.fl_str_mv Methanethiol
H-Bond
Dimer
Dft+D
topic Methanethiol
H-Bond
Dimer
Dft+D
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Through Density Functional Theory calculations (with and without long range dispersion corrections) we investigate and compare the stability of a large set of structures involving methanetiol molecularly adsorbed on Au(1 1 1). In particular, we consider possible cooperative effects like the formation of dimers and chains of molecules interacting through SH⋯SH H-bonds. We conclude that structures of dimer H-bonds are the most stable ones for molecular coverages 1/6 ≲θ≤ 1/3. For this range of coverages, a dimer H-bond moiety can act as a precursor for the S-H bond scission process through a cooperative H transfer mechanism.
Fil: Lustemberg, Pablo German. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Abufager, Paula Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Martiarena, Maria Luz. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Comision Nacional de Energi­a Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); Argentina
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
description Through Density Functional Theory calculations (with and without long range dispersion corrections) we investigate and compare the stability of a large set of structures involving methanetiol molecularly adsorbed on Au(1 1 1). In particular, we consider possible cooperative effects like the formation of dimers and chains of molecules interacting through SH⋯SH H-bonds. We conclude that structures of dimer H-bonds are the most stable ones for molecular coverages 1/6 ≲θ≤ 1/3. For this range of coverages, a dimer H-bond moiety can act as a precursor for the S-H bond scission process through a cooperative H transfer mechanism.
publishDate 2014
dc.date.none.fl_str_mv 2014-09
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/11336/6207
Lustemberg, Pablo German; Abufager, Paula Natalia; Martiarena, Maria Luz; Busnengo, Heriberto Fabio; Adsorption of methanethiol on Au(111): role of Hydrogen bonds; Elsevier; Chemical Physics Letters; 610-611; 9-2014; 381-387
0009-2614
url http://hdl.handle.net/11336/6207
identifier_str_mv Lustemberg, Pablo German; Abufager, Paula Natalia; Martiarena, Maria Luz; Busnengo, Heriberto Fabio; Adsorption of methanethiol on Au(111): role of Hydrogen bonds; Elsevier; Chemical Physics Letters; 610-611; 9-2014; 381-387
0009-2614
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261414006538
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2014.07.064
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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_ 1844613045942222848
score 13.070432

Publicaciones similares