A DFT study of dodecahedral beryllium silicide cage clusters

Autores
Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Binning, R. C.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Density functional theory calculations have been conducted on 20- and 32-atom dodecahedral and facecapped dodecahedral cage clusters of beryllium and silicon. Stable Be24Si8, Be12Si8 and Be12Si20 cages are described, as is a stuffed cluster consisting of dodecahedral Si20 with an endohedral icosahedral Be12. Especial stability is associated with clusters in which faces are capped by silicon atoms, acting as electron donors to beryllium atoms.
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bacelo, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina
Fil: Binning, R. C.. Universidad Metropolitana; Estados Unidos
Materia
DFT
beryllium silicide
cage 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:11336/195756
Acceder
id CONICETDig_452e2bb7b1c154c4752c18f23ecde314
oai_identifier_str oai:ri.conicet.gov.ar:11336/195756
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A DFT study of dodecahedral beryllium silicide cage clustersFioressi, Silvina EthelBacelo, Daniel EnriqueBinning, R. C.DFTberyllium silicidecage clustershttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Density functional theory calculations have been conducted on 20- and 32-atom dodecahedral and facecapped dodecahedral cage clusters of beryllium and silicon. Stable Be24Si8, Be12Si8 and Be12Si20 cages are described, as is a stuffed cluster consisting of dodecahedral Si20 with an endohedral icosahedral Be12. Especial stability is associated with clusters in which faces are capped by silicon atoms, acting as electron donors to beryllium atoms.Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Bacelo, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco"; ArgentinaFil: Binning, R. C.. Universidad Metropolitana; Estados UnidosElsevier Science2012-06info: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/11336/195756Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Binning, R. C.; A DFT study of dodecahedral beryllium silicide cage clusters; Elsevier Science; Chemical Physics Letters; 537; 6-2012; 75-790009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S000926141200468Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2012.04.002info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:05:41Zoai:ri.conicet.gov.ar:11336/195756instacron: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 10:05:42.002CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A DFT study of dodecahedral beryllium silicide cage clusters
title A DFT study of dodecahedral beryllium silicide cage clusters
spellingShingle A DFT study of dodecahedral beryllium silicide cage clusters
Fioressi, Silvina Ethel
DFT
beryllium silicide
cage clusters
title_short A DFT study of dodecahedral beryllium silicide cage clusters
title_full A DFT study of dodecahedral beryllium silicide cage clusters
title_fullStr A DFT study of dodecahedral beryllium silicide cage clusters
title_full_unstemmed A DFT study of dodecahedral beryllium silicide cage clusters
title_sort A DFT study of dodecahedral beryllium silicide cage clusters
dc.creator.none.fl_str_mv Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
Binning, R. C.
author Fioressi, Silvina Ethel
author_facet Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
Binning, R. C.
author_role author
author2 Bacelo, Daniel Enrique
Binning, R. C.
author2_role author
author
dc.subject.none.fl_str_mv DFT
beryllium silicide
cage clusters
topic DFT
beryllium silicide
cage 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 Density functional theory calculations have been conducted on 20- and 32-atom dodecahedral and facecapped dodecahedral cage clusters of beryllium and silicon. Stable Be24Si8, Be12Si8 and Be12Si20 cages are described, as is a stuffed cluster consisting of dodecahedral Si20 with an endohedral icosahedral Be12. Especial stability is associated with clusters in which faces are capped by silicon atoms, acting as electron donors to beryllium atoms.
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bacelo, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina
Fil: Binning, R. C.. Universidad Metropolitana; Estados Unidos
description Density functional theory calculations have been conducted on 20- and 32-atom dodecahedral and facecapped dodecahedral cage clusters of beryllium and silicon. Stable Be24Si8, Be12Si8 and Be12Si20 cages are described, as is a stuffed cluster consisting of dodecahedral Si20 with an endohedral icosahedral Be12. Especial stability is associated with clusters in which faces are capped by silicon atoms, acting as electron donors to beryllium atoms.
publishDate 2012
dc.date.none.fl_str_mv 2012-06
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/11336/195756
Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Binning, R. C.; A DFT study of dodecahedral beryllium silicide cage clusters; Elsevier Science; Chemical Physics Letters; 537; 6-2012; 75-79
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/195756
identifier_str_mv Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Binning, R. C.; A DFT study of dodecahedral beryllium silicide cage clusters; Elsevier Science; Chemical Physics Letters; 537; 6-2012; 75-79
0009-2614
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S000926141200468X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2012.04.002
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 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
_version_ 1842269924033036288
score 13.13397

Publicaciones similares