Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line

Autores
Gómez Carrillo, Sandra Carolina; Bolcatto, Pablo Guillermo
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Theoretical results for the adsorption of half of a monolayer of S on Au(111) are presented. The simulations were made using a density functional theory (DFT) tight binding approach combined with classical molecular dynamics at 800, 500, 300, 150 and 1 K. By considering a minimal $(2\times \sqrt{3})$ unit cell, two stable adsorbed phases are found: a dimeric one and another forming a rhomboidal structure depending on the preparation of the sample at high temperatures. Optimized calculations at T = 0 K indicate that the stability of the dimeric phase is due to the increase of the binding energies between sulfur atoms. Enforcing previous results (Gómez-Carrillo et al 2011 Phys. Chem. Chem. Phys. 13 461) it is verified that at high temperatures (T > 300 K) sulfur atoms have a high mobility which allows migration among different adsorption sites. The mobility decreases with the temperature and, as in the previous work, a thermal barrier of 25–30 meV is found. On enlarging the unit cell new agglomerates are found, in good agreement with experimental data.
Fil: Gómez Carrillo, Sandra Carolina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; Argentina
Fil: Bolcatto, Pablo Guillermo. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; Argentina
Materia
Adsorption
Phase Diagram
Optimized Calculations
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:11336/6533
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML lineGómez Carrillo, Sandra CarolinaBolcatto, Pablo GuillermoAdsorptionPhase DiagramOptimized Calculationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Theoretical results for the adsorption of half of a monolayer of S on Au(111) are presented. The simulations were made using a density functional theory (DFT) tight binding approach combined with classical molecular dynamics at 800, 500, 300, 150 and 1 K. By considering a minimal $(2\times \sqrt{3})$ unit cell, two stable adsorbed phases are found: a dimeric one and another forming a rhomboidal structure depending on the preparation of the sample at high temperatures. Optimized calculations at T = 0 K indicate that the stability of the dimeric phase is due to the increase of the binding energies between sulfur atoms. Enforcing previous results (Gómez-Carrillo et al 2011 Phys. Chem. Chem. Phys. 13 461) it is verified that at high temperatures (T > 300 K) sulfur atoms have a high mobility which allows migration among different adsorption sites. The mobility decreases with the temperature and, as in the previous work, a thermal barrier of 25–30 meV is found. On enlarging the unit cell new agglomerates are found, in good agreement with experimental data.Fil: Gómez Carrillo, Sandra Carolina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; ArgentinaFil: Bolcatto, Pablo Guillermo. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; ArgentinaIOP Publishing2013-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6533Gómez Carrillo, Sandra Carolina; Bolcatto, Pablo Guillermo; Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line ; IOP Publishing; Journal of Physics: Condensed Matter; 25; 4; 3-2013; 45005-450090953-8984enginfo:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/25/4/045005info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/25/4/045005info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:51:34Zoai:ri.conicet.gov.ar:11336/6533instacron: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:34982025-09-03 09:51:34.688CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line
title Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line
spellingShingle Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line
Gómez Carrillo, Sandra Carolina
Adsorption
Phase Diagram
Optimized Calculations
title_short Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line
title_full Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line
title_fullStr Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line
title_full_unstemmed Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line
title_sort Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line
dc.creator.none.fl_str_mv Gómez Carrillo, Sandra Carolina
Bolcatto, Pablo Guillermo
author Gómez Carrillo, Sandra Carolina
author_facet Gómez Carrillo, Sandra Carolina
Bolcatto, Pablo Guillermo
author_role author
author2 Bolcatto, Pablo Guillermo
author2_role author
dc.subject.none.fl_str_mv Adsorption
Phase Diagram
Optimized Calculations
topic Adsorption
Phase Diagram
Optimized Calculations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Theoretical results for the adsorption of half of a monolayer of S on Au(111) are presented. The simulations were made using a density functional theory (DFT) tight binding approach combined with classical molecular dynamics at 800, 500, 300, 150 and 1 K. By considering a minimal $(2\times \sqrt{3})$ unit cell, two stable adsorbed phases are found: a dimeric one and another forming a rhomboidal structure depending on the preparation of the sample at high temperatures. Optimized calculations at T = 0 K indicate that the stability of the dimeric phase is due to the increase of the binding energies between sulfur atoms. Enforcing previous results (Gómez-Carrillo et al 2011 Phys. Chem. Chem. Phys. 13 461) it is verified that at high temperatures (T > 300 K) sulfur atoms have a high mobility which allows migration among different adsorption sites. The mobility decreases with the temperature and, as in the previous work, a thermal barrier of 25–30 meV is found. On enlarging the unit cell new agglomerates are found, in good agreement with experimental data.
Fil: Gómez Carrillo, Sandra Carolina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; Argentina
Fil: Bolcatto, Pablo Guillermo. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe; Argentina
description Theoretical results for the adsorption of half of a monolayer of S on Au(111) are presented. The simulations were made using a density functional theory (DFT) tight binding approach combined with classical molecular dynamics at 800, 500, 300, 150 and 1 K. By considering a minimal $(2\times \sqrt{3})$ unit cell, two stable adsorbed phases are found: a dimeric one and another forming a rhomboidal structure depending on the preparation of the sample at high temperatures. Optimized calculations at T = 0 K indicate that the stability of the dimeric phase is due to the increase of the binding energies between sulfur atoms. Enforcing previous results (Gómez-Carrillo et al 2011 Phys. Chem. Chem. Phys. 13 461) it is verified that at high temperatures (T > 300 K) sulfur atoms have a high mobility which allows migration among different adsorption sites. The mobility decreases with the temperature and, as in the previous work, a thermal barrier of 25–30 meV is found. On enlarging the unit cell new agglomerates are found, in good agreement with experimental data.
publishDate 2013
dc.date.none.fl_str_mv 2013-03
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/11336/6533
Gómez Carrillo, Sandra Carolina; Bolcatto, Pablo Guillermo; Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line ; IOP Publishing; Journal of Physics: Condensed Matter; 25; 4; 3-2013; 45005-45009
0953-8984
url http://hdl.handle.net/11336/6533
identifier_str_mv Gómez Carrillo, Sandra Carolina; Bolcatto, Pablo Guillermo; Exploring the T–Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line ; IOP Publishing; Journal of Physics: Condensed Matter; 25; 4; 3-2013; 45005-45009
0953-8984
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/25/4/045005
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/25/4/045005
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
application/pdf
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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 13.13397

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