Interaction of aluminum dimer with defective graphene

Autores
Domancich, Nicolás Fernando; Ferullo, Ricardo; Castellani, Norberto Jorge
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present work, density functional theory (DFT) calculations using cluster and slab models were performed in order to study the adsorption of Al dimer on a monovacancy of graphene. With cluster models, two different approaches were considered for the exchange and correlation functional; namely, the Perdew, Burke and Ernzerhof (PBE) and the Becke, 3-parameter, Lee?Yang?Parr (B3LYP) functionals. Under the slab approximation only PBE was employed. The geometry where two Al atoms are simultaneously adsorbed on both sides of a monovacancy (H3?H3) is the most stable thermodynamically, followed by the structure in which one Al atom resides over the center of a vacancy and the other makes a bridge between two carbon atoms (H3-B). The magnitude of the Al2 adsorption energy is larger than that of an adsorbed Al atom. While the ground states for both free Al2 and isolated defective graphene is predicted to be a triplet, that corresponding to the dimer adsorbed on the monovacancy is calculated to be a singlet. Charge population analysis has shown that a significant electron transfer from Al to the substrate of about 2e is produced. The corresponding density of states (DOS) obtained with periodic conditions indicate that the Al2/defective graphene system at the H3-B geometry with a doping level of about 3% has a nearly zero band gap with almost no states at the Fermi level, unlike the situation where only one Al atom is adsorbed on the monovacancy which present a metal-like behavior.
Fil: Domancich, Nicolás Fernando. 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: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Castellani, Norberto Jorge. 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
Materia
Graphene
Cluster Models
Aluminum Clusters
Dft
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:11336/24782
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Interaction of aluminum dimer with defective grapheneDomancich, Nicolás FernandoFerullo, RicardoCastellani, Norberto JorgeGrapheneCluster ModelsAluminum ClustersDftIn the present work, density functional theory (DFT) calculations using cluster and slab models were performed in order to study the adsorption of Al dimer on a monovacancy of graphene. With cluster models, two different approaches were considered for the exchange and correlation functional; namely, the Perdew, Burke and Ernzerhof (PBE) and the Becke, 3-parameter, Lee?Yang?Parr (B3LYP) functionals. Under the slab approximation only PBE was employed. The geometry where two Al atoms are simultaneously adsorbed on both sides of a monovacancy (H3?H3) is the most stable thermodynamically, followed by the structure in which one Al atom resides over the center of a vacancy and the other makes a bridge between two carbon atoms (H3-B). The magnitude of the Al2 adsorption energy is larger than that of an adsorbed Al atom. While the ground states for both free Al2 and isolated defective graphene is predicted to be a triplet, that corresponding to the dimer adsorbed on the monovacancy is calculated to be a singlet. Charge population analysis has shown that a significant electron transfer from Al to the substrate of about 2e is produced. The corresponding density of states (DOS) obtained with periodic conditions indicate that the Al2/defective graphene system at the H3-B geometry with a doping level of about 3% has a nearly zero band gap with almost no states at the Fermi level, unlike the situation where only one Al atom is adsorbed on the monovacancy which present a metal-like behavior.Fil: Domancich, Nicolás Fernando. 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: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Castellani, Norberto Jorge. 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; ArgentinaElsevier2015-02-26info: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/11336/24782Domancich, Nicolás Fernando; Ferullo, Ricardo; Castellani, Norberto Jorge; Interaction of aluminum dimer with defective graphene; Elsevier; Computational and Theoretical Chemistry; 1059; 26-2-2015; 27-342210-271XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2015.02.006info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X15000778info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:43:34Zoai:ri.conicet.gov.ar:11336/24782instacron: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 09:43:34.875CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Interaction of aluminum dimer with defective graphene
title Interaction of aluminum dimer with defective graphene
spellingShingle Interaction of aluminum dimer with defective graphene
Domancich, Nicolás Fernando
Graphene
Cluster Models
Aluminum Clusters
Dft
title_short Interaction of aluminum dimer with defective graphene
title_full Interaction of aluminum dimer with defective graphene
title_fullStr Interaction of aluminum dimer with defective graphene
title_full_unstemmed Interaction of aluminum dimer with defective graphene
title_sort Interaction of aluminum dimer with defective graphene
dc.creator.none.fl_str_mv Domancich, Nicolás Fernando
Ferullo, Ricardo
Castellani, Norberto Jorge
author Domancich, Nicolás Fernando
author_facet Domancich, Nicolás Fernando
Ferullo, Ricardo
Castellani, Norberto Jorge
author_role author
author2 Ferullo, Ricardo
Castellani, Norberto Jorge
author2_role author
author
dc.subject.none.fl_str_mv Graphene
Cluster Models
Aluminum Clusters
Dft
topic Graphene
Cluster Models
Aluminum Clusters
Dft
dc.description.none.fl_txt_mv In the present work, density functional theory (DFT) calculations using cluster and slab models were performed in order to study the adsorption of Al dimer on a monovacancy of graphene. With cluster models, two different approaches were considered for the exchange and correlation functional; namely, the Perdew, Burke and Ernzerhof (PBE) and the Becke, 3-parameter, Lee?Yang?Parr (B3LYP) functionals. Under the slab approximation only PBE was employed. The geometry where two Al atoms are simultaneously adsorbed on both sides of a monovacancy (H3?H3) is the most stable thermodynamically, followed by the structure in which one Al atom resides over the center of a vacancy and the other makes a bridge between two carbon atoms (H3-B). The magnitude of the Al2 adsorption energy is larger than that of an adsorbed Al atom. While the ground states for both free Al2 and isolated defective graphene is predicted to be a triplet, that corresponding to the dimer adsorbed on the monovacancy is calculated to be a singlet. Charge population analysis has shown that a significant electron transfer from Al to the substrate of about 2e is produced. The corresponding density of states (DOS) obtained with periodic conditions indicate that the Al2/defective graphene system at the H3-B geometry with a doping level of about 3% has a nearly zero band gap with almost no states at the Fermi level, unlike the situation where only one Al atom is adsorbed on the monovacancy which present a metal-like behavior.
Fil: Domancich, Nicolás Fernando. 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: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Castellani, Norberto Jorge. 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
description In the present work, density functional theory (DFT) calculations using cluster and slab models were performed in order to study the adsorption of Al dimer on a monovacancy of graphene. With cluster models, two different approaches were considered for the exchange and correlation functional; namely, the Perdew, Burke and Ernzerhof (PBE) and the Becke, 3-parameter, Lee?Yang?Parr (B3LYP) functionals. Under the slab approximation only PBE was employed. The geometry where two Al atoms are simultaneously adsorbed on both sides of a monovacancy (H3?H3) is the most stable thermodynamically, followed by the structure in which one Al atom resides over the center of a vacancy and the other makes a bridge between two carbon atoms (H3-B). The magnitude of the Al2 adsorption energy is larger than that of an adsorbed Al atom. While the ground states for both free Al2 and isolated defective graphene is predicted to be a triplet, that corresponding to the dimer adsorbed on the monovacancy is calculated to be a singlet. Charge population analysis has shown that a significant electron transfer from Al to the substrate of about 2e is produced. The corresponding density of states (DOS) obtained with periodic conditions indicate that the Al2/defective graphene system at the H3-B geometry with a doping level of about 3% has a nearly zero band gap with almost no states at the Fermi level, unlike the situation where only one Al atom is adsorbed on the monovacancy which present a metal-like behavior.
publishDate 2015
dc.date.none.fl_str_mv 2015-02-26
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/11336/24782
Domancich, Nicolás Fernando; Ferullo, Ricardo; Castellani, Norberto Jorge; Interaction of aluminum dimer with defective graphene; Elsevier; Computational and Theoretical Chemistry; 1059; 26-2-2015; 27-34
2210-271X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/24782
identifier_str_mv Domancich, Nicolás Fernando; Ferullo, Ricardo; Castellani, Norberto Jorge; Interaction of aluminum dimer with defective graphene; Elsevier; Computational and Theoretical Chemistry; 1059; 26-2-2015; 27-34
2210-271X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2015.02.006
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X15000778
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
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
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score 13.13397

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