A theoretical study of a H-H pair on the BCC Fe(100) surface

Autores
Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Pistonesi, Carolina; Juan, Alfredo
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Hydrogen adsorption on Fe(100) was analyzed using a semiempirical theoretical method. Calculations were performed using a Fe130 cluster. Adsorption sites for one and two hydrogen atoms on the surface correspond to local energy minima configurations. Changes in the electronic structure of surface Fe atoms were analyzed for the system without hydrogen and with one and two adsorbed hydrogen atoms. Fe atoms close to H weaken their metallic bond. This is due to the formation of H-Fe bonds. Hydrogen influences only its nearest neighbor Fe atoms. The H-H interaction was also analyzed and our results show that H-Fe interaction is much stronger than any possible H-H interaction. No additional decohesion is observed in the Fe-Fe bonds; however, more Fe-Fe bonds are affected.
Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Pistonesi, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Materia
Adsorption
Computer Simulation
Fe(100)
Hydrogen
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:11336/72626
Acceder
id CONICETDig_167057fc6d7eacaa46ae610ef3c76d5c
oai_identifier_str oai:ri.conicet.gov.ar:11336/72626
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A theoretical study of a H-H pair on the BCC Fe(100) surfaceGonzalez, Estela AndreaBrizuela, Graciela PetraPistonesi, CarolinaJuan, AlfredoAdsorptionComputer SimulationFe(100)Hydrogenhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Hydrogen adsorption on Fe(100) was analyzed using a semiempirical theoretical method. Calculations were performed using a Fe130 cluster. Adsorption sites for one and two hydrogen atoms on the surface correspond to local energy minima configurations. Changes in the electronic structure of surface Fe atoms were analyzed for the system without hydrogen and with one and two adsorbed hydrogen atoms. Fe atoms close to H weaken their metallic bond. This is due to the formation of H-Fe bonds. Hydrogen influences only its nearest neighbor Fe atoms. The H-H interaction was also analyzed and our results show that H-Fe interaction is much stronger than any possible H-H interaction. No additional decohesion is observed in the Fe-Fe bonds; however, more Fe-Fe bonds are affected.Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Pistonesi, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaWorld Scientific2003-08info: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/11336/72626Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Pistonesi, Carolina; Juan, Alfredo; A theoretical study of a H-H pair on the BCC Fe(100) surface; World Scientific; Surface Review And Letters; 10; 4; 8-2003; 661-6680218-625XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1142/S0218625X03005372info:eu-repo/semantics/altIdentifier/url/https://www.worldscientific.com/doi/abs/10.1142/S0218625X03005372?journalCode=srlinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:58:40Zoai:ri.conicet.gov.ar:11336/72626instacron: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 09:58:41.165CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A theoretical study of a H-H pair on the BCC Fe(100) surface
title A theoretical study of a H-H pair on the BCC Fe(100) surface
spellingShingle A theoretical study of a H-H pair on the BCC Fe(100) surface
Gonzalez, Estela Andrea
Adsorption
Computer Simulation
Fe(100)
Hydrogen
title_short A theoretical study of a H-H pair on the BCC Fe(100) surface
title_full A theoretical study of a H-H pair on the BCC Fe(100) surface
title_fullStr A theoretical study of a H-H pair on the BCC Fe(100) surface
title_full_unstemmed A theoretical study of a H-H pair on the BCC Fe(100) surface
title_sort A theoretical study of a H-H pair on the BCC Fe(100) surface
dc.creator.none.fl_str_mv Gonzalez, Estela Andrea
Brizuela, Graciela Petra
Pistonesi, Carolina
Juan, Alfredo
author Gonzalez, Estela Andrea
author_facet Gonzalez, Estela Andrea
Brizuela, Graciela Petra
Pistonesi, Carolina
Juan, Alfredo
author_role author
author2 Brizuela, Graciela Petra
Pistonesi, Carolina
Juan, Alfredo
author2_role author
author
author
dc.subject.none.fl_str_mv Adsorption
Computer Simulation
Fe(100)
Hydrogen
topic Adsorption
Computer Simulation
Fe(100)
Hydrogen
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Hydrogen adsorption on Fe(100) was analyzed using a semiempirical theoretical method. Calculations were performed using a Fe130 cluster. Adsorption sites for one and two hydrogen atoms on the surface correspond to local energy minima configurations. Changes in the electronic structure of surface Fe atoms were analyzed for the system without hydrogen and with one and two adsorbed hydrogen atoms. Fe atoms close to H weaken their metallic bond. This is due to the formation of H-Fe bonds. Hydrogen influences only its nearest neighbor Fe atoms. The H-H interaction was also analyzed and our results show that H-Fe interaction is much stronger than any possible H-H interaction. No additional decohesion is observed in the Fe-Fe bonds; however, more Fe-Fe bonds are affected.
Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Pistonesi, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
description Hydrogen adsorption on Fe(100) was analyzed using a semiempirical theoretical method. Calculations were performed using a Fe130 cluster. Adsorption sites for one and two hydrogen atoms on the surface correspond to local energy minima configurations. Changes in the electronic structure of surface Fe atoms were analyzed for the system without hydrogen and with one and two adsorbed hydrogen atoms. Fe atoms close to H weaken their metallic bond. This is due to the formation of H-Fe bonds. Hydrogen influences only its nearest neighbor Fe atoms. The H-H interaction was also analyzed and our results show that H-Fe interaction is much stronger than any possible H-H interaction. No additional decohesion is observed in the Fe-Fe bonds; however, more Fe-Fe bonds are affected.
publishDate 2003
dc.date.none.fl_str_mv 2003-08
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/11336/72626
Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Pistonesi, Carolina; Juan, Alfredo; A theoretical study of a H-H pair on the BCC Fe(100) surface; World Scientific; Surface Review And Letters; 10; 4; 8-2003; 661-668
0218-625X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/72626
identifier_str_mv Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Pistonesi, Carolina; Juan, Alfredo; A theoretical study of a H-H pair on the BCC Fe(100) surface; World Scientific; Surface Review And Letters; 10; 4; 8-2003; 661-668
0218-625X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1142/S0218625X03005372
info:eu-repo/semantics/altIdentifier/url/https://www.worldscientific.com/doi/abs/10.1142/S0218625X03005372?journalCode=srl
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 World Scientific
publisher.none.fl_str_mv World Scientific
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_ 1844613747437469696
score 13.070432

Publicaciones similares