Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters

Autores
Fioressi, Silvina Ethel; Binning, R.C.; Bacelo, Daniel Enrique
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The structures and energies of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters have been examined in theoretical electronic structure calculations. Cluster geometries were optimized in B3LYP/6-31G(2df) calculations and energies ordered in QCISD(T) calculations at the optimum geometries. Be and C 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 carbide clusters with previously explored silicide structures reveal some structural similarities, but the variety of carbide structures is much greater, owing primarily to the ability of carbon atoms to form multiple CC bonds.
Fil: Fioressi, Silvina Ethel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Belgrano; Argentina
Fil: Binning, R.C.. Universidad de Belgrano; Argentina
Fil: Bacelo, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Belgrano; Argentina
Materia
Beryllium Carbide
Carbon Clusters
Density Functional Theory
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:11336/35896
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clustersFioressi, Silvina EthelBinning, R.C.Bacelo, Daniel EnriqueBeryllium CarbideCarbon ClustersDensity Functional Theoryhttps://purl.org/becyt/ford/2.10https://purl.org/becyt/ford/2The structures and energies of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters have been examined in theoretical electronic structure calculations. Cluster geometries were optimized in B3LYP/6-31G(2df) calculations and energies ordered in QCISD(T) calculations at the optimum geometries. Be and C 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 carbide clusters with previously explored silicide structures reveal some structural similarities, but the variety of carbide structures is much greater, owing primarily to the ability of carbon atoms to form multiple CC bonds.Fil: Fioressi, Silvina Ethel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Belgrano; ArgentinaFil: Binning, R.C.. Universidad de Belgrano; ArgentinaFil: Bacelo, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Belgrano; ArgentinaElsevier Science2014-09info: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/11336/35896Fioressi, Silvina Ethel; Binning, R.C.; Bacelo, Daniel Enrique; Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters; Elsevier Science; Chemical Physics; 443; 9-2014; 76-860301-0104CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2014.09.002info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0301010414002390info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:31:19Zoai:ri.conicet.gov.ar:11336/35896instacron: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 14:31:19.871CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters
title Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters
spellingShingle Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters
Fioressi, Silvina Ethel
Beryllium Carbide
Carbon Clusters
Density Functional Theory
title_short Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters
title_full Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters
title_fullStr Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters
title_full_unstemmed Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters
title_sort Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters
dc.creator.none.fl_str_mv Fioressi, Silvina Ethel
Binning, R.C.
Bacelo, Daniel Enrique
author Fioressi, Silvina Ethel
author_facet Fioressi, Silvina Ethel
Binning, R.C.
Bacelo, Daniel Enrique
author_role author
author2 Binning, R.C.
Bacelo, Daniel Enrique
author2_role author
author
dc.subject.none.fl_str_mv Beryllium Carbide
Carbon Clusters
Density Functional Theory
topic Beryllium Carbide
Carbon Clusters
Density Functional Theory
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.10
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The structures and energies of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters have been examined in theoretical electronic structure calculations. Cluster geometries were optimized in B3LYP/6-31G(2df) calculations and energies ordered in QCISD(T) calculations at the optimum geometries. Be and C 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 carbide clusters with previously explored silicide structures reveal some structural similarities, but the variety of carbide structures is much greater, owing primarily to the ability of carbon atoms to form multiple CC bonds.
Fil: Fioressi, Silvina Ethel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Belgrano; Argentina
Fil: Binning, R.C.. Universidad de Belgrano; Argentina
Fil: Bacelo, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Belgrano; Argentina
description The structures and energies of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters have been examined in theoretical electronic structure calculations. Cluster geometries were optimized in B3LYP/6-31G(2df) calculations and energies ordered in QCISD(T) calculations at the optimum geometries. Be and C 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 carbide clusters with previously explored silicide structures reveal some structural similarities, but the variety of carbide structures is much greater, owing primarily to the ability of carbon atoms to form multiple CC bonds.
publishDate 2014
dc.date.none.fl_str_mv 2014-09
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/11336/35896
Fioressi, Silvina Ethel; Binning, R.C.; Bacelo, Daniel Enrique; Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters; Elsevier Science; Chemical Physics; 443; 9-2014; 76-86
0301-0104
CONICET Digital
CONICET
url http://hdl.handle.net/11336/35896
identifier_str_mv Fioressi, Silvina Ethel; Binning, R.C.; Bacelo, Daniel Enrique; Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters; Elsevier Science; Chemical Physics; 443; 9-2014; 76-86
0301-0104
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.chemphys.2014.09.002
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0301010414002390
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
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score 13.22299

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