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

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...

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Detalles Bibliográficos
Publicado: 2014
Materias:
Beryllium carbide
Carbon clusters
Density functional theory
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v443_n_p76_Fioressi
http://hdl.handle.net/20.500.12110/paper_03010104_v443_n_p76_Fioressi
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_03010104_v443_n_p76_Fioressi2023-06-08T15:27:50Z Structures and energetics of BenCn (n = 1-5) and Be2nCn (n = 1-4) clusters Beryllium carbide Carbon clusters Density functional theory 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. © 2014 Elsevier B.V. All rights reserved. 2014 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v443_n_p76_Fioressi http://hdl.handle.net/20.500.12110/paper_03010104_v443_n_p76_Fioressi
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Beryllium carbide
Carbon clusters
Density functional theory
spellingShingle Beryllium carbide
Carbon clusters
Density functional theory
Structures and energetics of BenCn (n = 1-5) and Be2nCn (n = 1-4) clusters
topic_facet Beryllium carbide
Carbon clusters
Density functional theory
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. © 2014 Elsevier B.V. All rights reserved.
title Structures and energetics of BenCn (n = 1-5) and Be2nCn (n = 1-4) clusters
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
publishDate 2014
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v443_n_p76_Fioressi
http://hdl.handle.net/20.500.12110/paper_03010104_v443_n_p76_Fioressi
_version_ 1768543993268797440

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