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Abstract:

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.

Registro:

Documento: Artículo
Título:Structures and energetics of BenGen (n = 1–5) and Be2 nGen (n = 1–4) clusters
Autor:Fioressi, S.E.; Bacelo, D.E.
Filiación:Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Buenos Aires, Argentina
Palabras clave:Beryllium germanide; density functional theory; germanium clusters; Beryllium; Carbides; Density functional theory; Electronic structure; Germanium; Silicides; Cage-like structures; Cluster geometries; Electronic structure calculations; Germanides; Germanium clusters; Low energy clusters; Structural similarity; Technological applications; Structural optimization
Año:2017
Volumen:115
Número:13
Página de inicio:1502
Página de fin:1513
DOI: http://dx.doi.org/10.1080/00268976.2017.1303204
Título revista:Molecular Physics
Título revista abreviado:Mol. Phys.
ISSN:00268976
CODEN:MOPHA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v115_n13_p1502_Fioressi

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Citas:

---------- APA ----------
Fioressi, S.E. & Bacelo, D.E. (2017) . Structures and energetics of BenGen (n = 1–5) and Be2 nGen (n = 1–4) clusters. Molecular Physics, 115(13), 1502-1513.
http://dx.doi.org/10.1080/00268976.2017.1303204
---------- CHICAGO ----------
Fioressi, S.E., Bacelo, D.E. "Structures and energetics of BenGen (n = 1–5) and Be2 nGen (n = 1–4) clusters" . Molecular Physics 115, no. 13 (2017) : 1502-1513.
http://dx.doi.org/10.1080/00268976.2017.1303204
---------- MLA ----------
Fioressi, S.E., Bacelo, D.E. "Structures and energetics of BenGen (n = 1–5) and Be2 nGen (n = 1–4) clusters" . Molecular Physics, vol. 115, no. 13, 2017, pp. 1502-1513.
http://dx.doi.org/10.1080/00268976.2017.1303204
---------- VANCOUVER ----------
Fioressi, S.E., Bacelo, D.E. Structures and energetics of BenGen (n = 1–5) and Be2 nGen (n = 1–4) clusters. Mol. Phys. 2017;115(13):1502-1513.
http://dx.doi.org/10.1080/00268976.2017.1303204