DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.

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The equilibrium geometries and stabilities of bimetallic BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) clusters were investigated through DFT calculations. Cluster geometries were optimized using DFT Monte Carlo simulated annealing and the energies ordered via single-point Quadratic Configuration Interacti...

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Autor principal: Fioressi, S.E
Otros Autores: Duchowicz, P., Bacelo, D.E
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: Wiley-Blackwell 2018
Acceso en línea:Registro en Scopus
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100 1 |a Fioressi, S.E. 
245 1 0 |a DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters. 
260 |b Wiley-Blackwell  |c 2018 
270 1 0 |m Bacelo, D.E.; Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) and Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Argentina; email: daniel.bacelo@ub.edu.ar 
506 |2 openaire  |e Política editorial 
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520 3 |a The equilibrium geometries and stabilities of bimetallic BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) clusters were investigated through DFT calculations. Cluster geometries were optimized using DFT Monte Carlo simulated annealing and the energies ordered via single-point Quadratic Configuration Interaction (QCISD(T)) calculations evaluated at the optimized B3LYP geometries. Tridimensional highly symmetric structures were generally found as the most stable ones. They have much more in common with the beryllium silicides and germanides than with the carbides. In the larger clusters, a trend to form beryllium sub-structures capped by tin atoms was observed. The bonding between Be and Sn is largely covalent in character, which suggests that there exist the possibility of obtaining larger structures with novel properties and potential for the development of new materials. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim  |l eng 
593 |a Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) and Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Buenos Aires, C1426BMJ, Argentina 
593 |a Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (CCT La Plata-CONICET, UNLP), Diag. 113 y 64, Sucursal 4, C.C. 16, La Plata, 1900, Argentina 
690 1 0 |a BERYLLIUM 
690 1 0 |a CLUSTERS 
690 1 0 |a DENSITY FUNCTIONAL CALCULATIONS 
690 1 0 |a STANNIDES 
690 1 0 |a TIN 
700 1 |a Duchowicz, P. 
700 1 |a Bacelo, D.E. 
773 0 |d Wiley-Blackwell, 2018  |g v. 3  |h pp. 13017-13024  |k n. 46  |p ChemistrySelect  |x 23656549  |t ChemistrySelect 
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