Electronic and bonding properties of MgH2-Nb containing vacancies

Autores
Luna, Carla Romina; Macchi, Carlos Eugenio; Juan, Alfredo; Somoza, Alberto Horacio
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The magnesium hydride stability and bonding have been studied using density functional theory (DFT). To this aim, calculations on the electronic structure were performed. We also modeled the bulk hydride with a Nb atom as a substitutional impurity. Furthermore, both systems were modeled containing different types of vacancies (Mg, H or H-Mg complex). The crystal orbital overlap population for both the metal-metal and metal-hydrogen bonds was also computed. The influence of vacancy-like defects was studied through the calculation of the positron lifetimes in defected MgH2 and defected MgH2-Nb. For the pure hydride, the results show an increment in the atom bonds in correlation with an increase of the positron localization reflected in a rise of the positron lifetimes. On the other hand, in all considered cases for Mg or/and H vacancies, the presence of Nb reduces the hydride bond about 36%. This decrease in the hydride stability was associated with a decrease in the probability of the positron localization and a consequently reduction of the positron lifetimes. © 2010 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.
Fil: Luna, Carla Romina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina
Fil: Macchi, Carlos Eugenio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Somoza, Alberto Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina
Materia
Electronic Structure
First Principle Calculations
Magnesium Hydride
Vacancies
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:11336/67907
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/67907
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Electronic and bonding properties of MgH2-Nb containing vacanciesLuna, Carla RominaMacchi, Carlos EugenioJuan, AlfredoSomoza, Alberto HoracioElectronic StructureFirst Principle CalculationsMagnesium HydrideVacancieshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The magnesium hydride stability and bonding have been studied using density functional theory (DFT). To this aim, calculations on the electronic structure were performed. We also modeled the bulk hydride with a Nb atom as a substitutional impurity. Furthermore, both systems were modeled containing different types of vacancies (Mg, H or H-Mg complex). The crystal orbital overlap population for both the metal-metal and metal-hydrogen bonds was also computed. The influence of vacancy-like defects was studied through the calculation of the positron lifetimes in defected MgH2 and defected MgH2-Nb. For the pure hydride, the results show an increment in the atom bonds in correlation with an increase of the positron localization reflected in a rise of the positron lifetimes. On the other hand, in all considered cases for Mg or/and H vacancies, the presence of Nb reduces the hydride bond about 36%. This decrease in the hydride stability was associated with a decrease in the probability of the positron localization and a consequently reduction of the positron lifetimes. © 2010 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.Fil: Luna, Carla Romina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; ArgentinaFil: Macchi, Carlos Eugenio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Somoza, Alberto Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; ArgentinaPergamon-Elsevier Science Ltd2010-11info: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/11336/67907Luna, Carla Romina; Macchi, Carlos Eugenio; Juan, Alfredo; Somoza, Alberto Horacio; Electronic and bonding properties of MgH2-Nb containing vacancies; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 35; 22; 11-2010; 12421-124270360-3199CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0360319910017507info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2010.08.111info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:02:59Zoai:ri.conicet.gov.ar:11336/67907instacron: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 10:02:59.77CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic and bonding properties of MgH2-Nb containing vacancies
title Electronic and bonding properties of MgH2-Nb containing vacancies
spellingShingle Electronic and bonding properties of MgH2-Nb containing vacancies
Luna, Carla Romina
Electronic Structure
First Principle Calculations
Magnesium Hydride
Vacancies
title_short Electronic and bonding properties of MgH2-Nb containing vacancies
title_full Electronic and bonding properties of MgH2-Nb containing vacancies
title_fullStr Electronic and bonding properties of MgH2-Nb containing vacancies
title_full_unstemmed Electronic and bonding properties of MgH2-Nb containing vacancies
title_sort Electronic and bonding properties of MgH2-Nb containing vacancies
dc.creator.none.fl_str_mv Luna, Carla Romina
Macchi, Carlos Eugenio
Juan, Alfredo
Somoza, Alberto Horacio
author Luna, Carla Romina
author_facet Luna, Carla Romina
Macchi, Carlos Eugenio
Juan, Alfredo
Somoza, Alberto Horacio
author_role author
author2 Macchi, Carlos Eugenio
Juan, Alfredo
Somoza, Alberto Horacio
author2_role author
author
author
dc.subject.none.fl_str_mv Electronic Structure
First Principle Calculations
Magnesium Hydride
Vacancies
topic Electronic Structure
First Principle Calculations
Magnesium Hydride
Vacancies
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The magnesium hydride stability and bonding have been studied using density functional theory (DFT). To this aim, calculations on the electronic structure were performed. We also modeled the bulk hydride with a Nb atom as a substitutional impurity. Furthermore, both systems were modeled containing different types of vacancies (Mg, H or H-Mg complex). The crystal orbital overlap population for both the metal-metal and metal-hydrogen bonds was also computed. The influence of vacancy-like defects was studied through the calculation of the positron lifetimes in defected MgH2 and defected MgH2-Nb. For the pure hydride, the results show an increment in the atom bonds in correlation with an increase of the positron localization reflected in a rise of the positron lifetimes. On the other hand, in all considered cases for Mg or/and H vacancies, the presence of Nb reduces the hydride bond about 36%. This decrease in the hydride stability was associated with a decrease in the probability of the positron localization and a consequently reduction of the positron lifetimes. © 2010 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.
Fil: Luna, Carla Romina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina
Fil: Macchi, Carlos Eugenio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Somoza, Alberto Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina
description The magnesium hydride stability and bonding have been studied using density functional theory (DFT). To this aim, calculations on the electronic structure were performed. We also modeled the bulk hydride with a Nb atom as a substitutional impurity. Furthermore, both systems were modeled containing different types of vacancies (Mg, H or H-Mg complex). The crystal orbital overlap population for both the metal-metal and metal-hydrogen bonds was also computed. The influence of vacancy-like defects was studied through the calculation of the positron lifetimes in defected MgH2 and defected MgH2-Nb. For the pure hydride, the results show an increment in the atom bonds in correlation with an increase of the positron localization reflected in a rise of the positron lifetimes. On the other hand, in all considered cases for Mg or/and H vacancies, the presence of Nb reduces the hydride bond about 36%. This decrease in the hydride stability was associated with a decrease in the probability of the positron localization and a consequently reduction of the positron lifetimes. © 2010 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.
publishDate 2010
dc.date.none.fl_str_mv 2010-11
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/11336/67907
Luna, Carla Romina; Macchi, Carlos Eugenio; Juan, Alfredo; Somoza, Alberto Horacio; Electronic and bonding properties of MgH2-Nb containing vacancies; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 35; 22; 11-2010; 12421-12427
0360-3199
CONICET Digital
CONICET
url http://hdl.handle.net/11336/67907
identifier_str_mv Luna, Carla Romina; Macchi, Carlos Eugenio; Juan, Alfredo; Somoza, Alberto Horacio; Electronic and bonding properties of MgH2-Nb containing vacancies; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 35; 22; 11-2010; 12421-12427
0360-3199
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/S0360319910017507
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2010.08.111
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
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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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