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

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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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Autor principal: Fioressi, S.E
Otros Autores: Binning, R.C., Jr, Bacelo, D.E
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: Elsevier 2014
Acceso en línea:Registro en Scopus
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100 1 |a Fioressi, S.E. 
245 1 0 |a Structures and energetics of BenCn (n = 1-5) and Be2nCn (n = 1-4) clusters 
260 |b Elsevier  |c 2014 
270 1 0 |m Fioressi, S.E.; Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Argentina 
506 |2 openaire  |e Política editorial 
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504 |a Binning, R.C., Bacelo, D.E., (2005) J. Phys. Chem. A, 109, p. 754 
504 |a Fioressi, S., Bacelo, D.E., Binning, R.C., (2012) Chem. Phys. Lett., 537, p. 75 
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520 3 |a 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.  |l eng 
536 |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas 
536 |a Detalles de la financiación: The authors acknowledge support from the Consejo Nacional de Investigaciones Científicas y Técnicas de la República Argentina. 
593 |a Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, CP 1426 Buenos Aires, Argentina 
690 1 0 |a BERYLLIUM CARBIDE 
690 1 0 |a CARBON CLUSTERS 
690 1 0 |a DENSITY FUNCTIONAL THEORY 
700 1 |a Binning, R.C., Jr. 
700 1 |a Bacelo, D.E. 
773 0 |d Elsevier, 2014  |g v. 443  |h pp. 76-86  |p Chem. Phys.  |x 03010104  |w (AR-BaUEN)CENRE-4155  |t Chemical Physics 
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