Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters

Autores
Fioressi, Silvina Ethel; Bacelo, Daniel Enrique
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Cluster geometries and energies of BenGen (n = 1–5) and Be2nGen (n = 1–4) have been examined in theoretical electronic structure calculations. Structure optimisations were carried out using DFT B3LYP/6-31G(2df) and the energies of the optimum geometries were ordered in QCISD(T) calculations. Be and Ge bond to each other and to other atoms of their own kind, creating a great variety of low-energy clusters in a variety of structural types. Comparisons of the germanide clusters with previously explored silicide and carbide structures reveal some structural similarities, but the germanides have much more in common with the beryllium silicides than with the carbides. However, germanide clusters show a greater tendency to form cage-like structures with potential in technological applications.
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina
Fil: Bacelo, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina
Materia
Beryllium Germanide
Density Functional Theory
Germanium Clusters
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:11336/46962
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clustersFioressi, Silvina EthelBacelo, Daniel EnriqueBeryllium GermanideDensity Functional TheoryGermanium Clustershttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Cluster geometries and energies of BenGen (n = 1–5) and Be2nGen (n = 1–4) have been examined in theoretical electronic structure calculations. Structure optimisations were carried out using DFT B3LYP/6-31G(2df) and the energies of the optimum geometries were ordered in QCISD(T) calculations. Be and Ge bond to each other and to other atoms of their own kind, creating a great variety of low-energy clusters in a variety of structural types. Comparisons of the germanide clusters with previously explored silicide and carbide structures reveal some structural similarities, but the germanides have much more in common with the beryllium silicides than with the carbides. However, germanide clusters show a greater tendency to form cage-like structures with potential in technological applications.Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; ArgentinaFil: Bacelo, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; ArgentinaTaylor & Francis Ltd2017-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/46962Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters; Taylor & Francis Ltd; Molecular Physics; 115; 13; 3-2017; 1502-15130026-8976CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1080/00268976.2017.1303204info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/full/10.1080/00268976.2017.1303204info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:26:17Zoai:ri.conicet.gov.ar:11336/46962instacron: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:34982025-10-15 14:26:17.294CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters
title Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters
spellingShingle Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters
Fioressi, Silvina Ethel
Beryllium Germanide
Density Functional Theory
Germanium Clusters
title_short Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters
title_full Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters
title_fullStr Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters
title_full_unstemmed Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters
title_sort Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters
dc.creator.none.fl_str_mv Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
author Fioressi, Silvina Ethel
author_facet Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
author_role author
author2 Bacelo, Daniel Enrique
author2_role author
dc.subject.none.fl_str_mv Beryllium Germanide
Density Functional Theory
Germanium Clusters
topic Beryllium Germanide
Density Functional Theory
Germanium Clusters
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Cluster geometries and energies of BenGen (n = 1–5) and Be2nGen (n = 1–4) have been examined in theoretical electronic structure calculations. Structure optimisations were carried out using DFT B3LYP/6-31G(2df) and the energies of the optimum geometries were ordered in QCISD(T) calculations. Be and Ge bond to each other and to other atoms of their own kind, creating a great variety of low-energy clusters in a variety of structural types. Comparisons of the germanide clusters with previously explored silicide and carbide structures reveal some structural similarities, but the germanides have much more in common with the beryllium silicides than with the carbides. However, germanide clusters show a greater tendency to form cage-like structures with potential in technological applications.
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina
Fil: Bacelo, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina
description Cluster geometries and energies of BenGen (n = 1–5) and Be2nGen (n = 1–4) have been examined in theoretical electronic structure calculations. Structure optimisations were carried out using DFT B3LYP/6-31G(2df) and the energies of the optimum geometries were ordered in QCISD(T) calculations. Be and Ge bond to each other and to other atoms of their own kind, creating a great variety of low-energy clusters in a variety of structural types. Comparisons of the germanide clusters with previously explored silicide and carbide structures reveal some structural similarities, but the germanides have much more in common with the beryllium silicides than with the carbides. However, germanide clusters show a greater tendency to form cage-like structures with potential in technological applications.
publishDate 2017
dc.date.none.fl_str_mv 2017-03
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/11336/46962
Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters; Taylor & Francis Ltd; Molecular Physics; 115; 13; 3-2017; 1502-1513
0026-8976
CONICET Digital
CONICET
url http://hdl.handle.net/11336/46962
identifier_str_mv Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Structures and energetics of Be n Ge n ( n = 1–5) and Be 2 n Ge n ( n = 1–4) clusters; Taylor & Francis Ltd; Molecular Physics; 115; 13; 3-2017; 1502-1513
0026-8976
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1080/00268976.2017.1303204
info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/full/10.1080/00268976.2017.1303204
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
dc.publisher.none.fl_str_mv Taylor & Francis Ltd
publisher.none.fl_str_mv Taylor & Francis 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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score 13.22299

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