Structures and energetics of BenGen (n = 1–5) and Be2 nGen (n = 1–4) clusters

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Cluster geometries and energies of BenGen (n = 1–5) and Be2 nGen (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...

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Detalles Bibliográficos
Autor principal: Fioressi, S.E
Otros Autores: Bacelo, D.E
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: Taylor and Francis Ltd. 2017
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Fioressi, S.E. 
245 1 0 |a Structures and energetics of BenGen (n = 1–5) and Be2 nGen (n = 1–4) clusters 
260 |b Taylor and Francis Ltd.  |c 2017 
270 1 0 |m Bacelo, D.E.; Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de BelgranoArgentina; email: daniel.bacelo@ub.edu.ar 
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.E., Bacelo, D.E., Binning, R.C., (2012) Chem. Phys. Lett., 537, p. 75 
504 |a Fioressi, S.E., Binning, R.C., Bacelo, D.E., (2014) Chem. Phys., 443, p. 76 
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520 3 |a Cluster geometries and energies of BenGen (n = 1–5) and Be2 nGen (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. © 2017 Informa UK Limited, trading as Taylor & Francis Group.  |l eng 
593 |a Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Buenos Aires, Argentina 
690 1 0 |a BERYLLIUM GERMANIDE 
690 1 0 |a DENSITY FUNCTIONAL THEORY 
690 1 0 |a GERMANIUM CLUSTERS 
690 1 0 |a BERYLLIUM 
690 1 0 |a CARBIDES 
690 1 0 |a DENSITY FUNCTIONAL THEORY 
690 1 0 |a ELECTRONIC STRUCTURE 
690 1 0 |a GERMANIUM 
690 1 0 |a SILICIDES 
690 1 0 |a CAGE-LIKE STRUCTURES 
690 1 0 |a CLUSTER GEOMETRIES 
690 1 0 |a ELECTRONIC STRUCTURE CALCULATIONS 
690 1 0 |a GERMANIDES 
690 1 0 |a GERMANIUM CLUSTERS 
690 1 0 |a LOW ENERGY CLUSTERS 
690 1 0 |a STRUCTURAL SIMILARITY 
690 1 0 |a TECHNOLOGICAL APPLICATIONS 
690 1 0 |a STRUCTURAL OPTIMIZATION 
700 1 |a Bacelo, D.E. 
773 0 |d Taylor and Francis Ltd., 2017  |g v. 115  |h pp. 1502-1513  |k n. 13  |p Mol. Phys.  |x 00268976  |w (AR-BaUEN)CENRE-420  |t Molecular Physics 
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856 4 0 |u https://doi.org/10.1080/00268976.2017.1303204  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_00268976_v115_n13_p1502_Fioressi  |y Handle 
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