Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study

Autores
Cardoso Schwindt, Virginia Araceli; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Gonzalez, Estela Andrea; Jasen, Paula Verónica; Juan, Alfredo; Batic, Barbara Setina; Jenko, Monika
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Se adsorption on Fe(1 0 0) and (1 1 1) surfaces is examined using the density functional theory (DFT). Selenium is adsorbed in a distorted bridge on the (1 1 1) surface while in the (1 0 0) surface it prefers a 4-fold hollow site, with energies of -10.36 and -5.25 eV, respectively. Se adsorption results in surface reconstruction. There is some contraction in the case of the (1 0 0) plane for 1/4 and 1/2 ML coverage and some relaxation at 1 ML (4.5%). Contraction increases to 15% for the (1 1 1) plane at 1/4 ML. At a higher coverage, there is a non-regular movement of surface metal atoms, and there is almost no change at 1 ML. The magnetic moment for surface Fe atoms decreases with coverage. The most important changes are in the (1 0 0) plane, followed by the (1 1 0) and then the (1 1 1) planes with a reduction of 52%, 24% and 7% respectively. The density of states presents a contribution of Se states at -5.0 and -13.1 eV, when stabilized after adsorption. The Fe-Fe bond weakening is higher in the (1 0 0) plane. Fe-Se bonds are formed at the expense of the metallic bond.
Fil: Cardoso Schwindt, Virginia Araceli. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Ardenghi, Juan Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Bechthold, Pablo Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Batic, Barbara Setina. Institute of Metals and Technology; Eslovenia
Fil: Jenko, Monika. Institute of Metals and Technology; Eslovenia
Materia
ELECTRONIC STRUCTURE
IRON SURFACES
MAGNETIC PROPERTIES
SELENIUM
SURFACE RECONSTRUCTION
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:11336/86070
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/86070
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT studyCardoso Schwindt, Virginia AraceliArdenghi, Juan SebastianBechthold, Pablo IgnacioGonzalez, Estela AndreaJasen, Paula VerónicaJuan, AlfredoBatic, Barbara SetinaJenko, MonikaELECTRONIC STRUCTUREIRON SURFACESMAGNETIC PROPERTIESSELENIUMSURFACE RECONSTRUCTIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Se adsorption on Fe(1 0 0) and (1 1 1) surfaces is examined using the density functional theory (DFT). Selenium is adsorbed in a distorted bridge on the (1 1 1) surface while in the (1 0 0) surface it prefers a 4-fold hollow site, with energies of -10.36 and -5.25 eV, respectively. Se adsorption results in surface reconstruction. There is some contraction in the case of the (1 0 0) plane for 1/4 and 1/2 ML coverage and some relaxation at 1 ML (4.5%). Contraction increases to 15% for the (1 1 1) plane at 1/4 ML. At a higher coverage, there is a non-regular movement of surface metal atoms, and there is almost no change at 1 ML. The magnetic moment for surface Fe atoms decreases with coverage. The most important changes are in the (1 0 0) plane, followed by the (1 1 0) and then the (1 1 1) planes with a reduction of 52%, 24% and 7% respectively. The density of states presents a contribution of Se states at -5.0 and -13.1 eV, when stabilized after adsorption. The Fe-Fe bond weakening is higher in the (1 0 0) plane. Fe-Se bonds are formed at the expense of the metallic bond.Fil: Cardoso Schwindt, Virginia Araceli. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Ardenghi, Juan Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Bechthold, Pablo Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Batic, Barbara Setina. Institute of Metals and Technology; EsloveniaFil: Jenko, Monika. Institute of Metals and Technology; EsloveniaElsevier Science2014-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/86070Cardoso Schwindt, Virginia Araceli; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Gonzalez, Estela Andrea; Jasen, Paula Verónica; et al.; Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study; Elsevier Science; Applied Surface Science; 315; 1; 7-2014; 252-2600169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433214016596info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2014.07.131info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:22:20Zoai:ri.conicet.gov.ar:11336/86070instacron: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 13:22:20.816CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study
title Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study
spellingShingle Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study
Cardoso Schwindt, Virginia Araceli
ELECTRONIC STRUCTURE
IRON SURFACES
MAGNETIC PROPERTIES
SELENIUM
SURFACE RECONSTRUCTION
title_short Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study
title_full Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study
title_fullStr Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study
title_full_unstemmed Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study
title_sort Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study
dc.creator.none.fl_str_mv Cardoso Schwindt, Virginia Araceli
Ardenghi, Juan Sebastian
Bechthold, Pablo Ignacio
Gonzalez, Estela Andrea
Jasen, Paula Verónica
Juan, Alfredo
Batic, Barbara Setina
Jenko, Monika
author Cardoso Schwindt, Virginia Araceli
author_facet Cardoso Schwindt, Virginia Araceli
Ardenghi, Juan Sebastian
Bechthold, Pablo Ignacio
Gonzalez, Estela Andrea
Jasen, Paula Verónica
Juan, Alfredo
Batic, Barbara Setina
Jenko, Monika
author_role author
author2 Ardenghi, Juan Sebastian
Bechthold, Pablo Ignacio
Gonzalez, Estela Andrea
Jasen, Paula Verónica
Juan, Alfredo
Batic, Barbara Setina
Jenko, Monika
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv ELECTRONIC STRUCTURE
IRON SURFACES
MAGNETIC PROPERTIES
SELENIUM
SURFACE RECONSTRUCTION
topic ELECTRONIC STRUCTURE
IRON SURFACES
MAGNETIC PROPERTIES
SELENIUM
SURFACE RECONSTRUCTION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Se adsorption on Fe(1 0 0) and (1 1 1) surfaces is examined using the density functional theory (DFT). Selenium is adsorbed in a distorted bridge on the (1 1 1) surface while in the (1 0 0) surface it prefers a 4-fold hollow site, with energies of -10.36 and -5.25 eV, respectively. Se adsorption results in surface reconstruction. There is some contraction in the case of the (1 0 0) plane for 1/4 and 1/2 ML coverage and some relaxation at 1 ML (4.5%). Contraction increases to 15% for the (1 1 1) plane at 1/4 ML. At a higher coverage, there is a non-regular movement of surface metal atoms, and there is almost no change at 1 ML. The magnetic moment for surface Fe atoms decreases with coverage. The most important changes are in the (1 0 0) plane, followed by the (1 1 0) and then the (1 1 1) planes with a reduction of 52%, 24% and 7% respectively. The density of states presents a contribution of Se states at -5.0 and -13.1 eV, when stabilized after adsorption. The Fe-Fe bond weakening is higher in the (1 0 0) plane. Fe-Se bonds are formed at the expense of the metallic bond.
Fil: Cardoso Schwindt, Virginia Araceli. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Ardenghi, Juan Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Bechthold, Pablo Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Batic, Barbara Setina. Institute of Metals and Technology; Eslovenia
Fil: Jenko, Monika. Institute of Metals and Technology; Eslovenia
description Se adsorption on Fe(1 0 0) and (1 1 1) surfaces is examined using the density functional theory (DFT). Selenium is adsorbed in a distorted bridge on the (1 1 1) surface while in the (1 0 0) surface it prefers a 4-fold hollow site, with energies of -10.36 and -5.25 eV, respectively. Se adsorption results in surface reconstruction. There is some contraction in the case of the (1 0 0) plane for 1/4 and 1/2 ML coverage and some relaxation at 1 ML (4.5%). Contraction increases to 15% for the (1 1 1) plane at 1/4 ML. At a higher coverage, there is a non-regular movement of surface metal atoms, and there is almost no change at 1 ML. The magnetic moment for surface Fe atoms decreases with coverage. The most important changes are in the (1 0 0) plane, followed by the (1 1 0) and then the (1 1 1) planes with a reduction of 52%, 24% and 7% respectively. The density of states presents a contribution of Se states at -5.0 and -13.1 eV, when stabilized after adsorption. The Fe-Fe bond weakening is higher in the (1 0 0) plane. Fe-Se bonds are formed at the expense of the metallic bond.
publishDate 2014
dc.date.none.fl_str_mv 2014-07
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/11336/86070
Cardoso Schwindt, Virginia Araceli; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Gonzalez, Estela Andrea; Jasen, Paula Verónica; et al.; Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study; Elsevier Science; Applied Surface Science; 315; 1; 7-2014; 252-260
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/86070
identifier_str_mv Cardoso Schwindt, Virginia Araceli; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Gonzalez, Estela Andrea; Jasen, Paula Verónica; et al.; Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study; Elsevier Science; Applied Surface Science; 315; 1; 7-2014; 252-260
0169-4332
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://www.sciencedirect.com/science/article/pii/S0169433214016596
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2014.07.131
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
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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
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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