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

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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Guardado en:
Detalles Bibliográficos
Publicado: 2018
Materias:
Beryllium
Clusters
Density functional calculations
Stannides
Tin
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_23656549_v3_n46_p13017_Fioressi
http://hdl.handle.net/20.500.12110/paper_23656549_v3_n46_p13017_Fioressi
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_23656549_v3_n46_p13017_Fioressi
record_format dspace
spelling paper:paper_23656549_v3_n46_p13017_Fioressi2023-06-08T16:35:51Z DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters. Beryllium Clusters Density functional calculations Stannides Tin 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 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_23656549_v3_n46_p13017_Fioressi http://hdl.handle.net/20.500.12110/paper_23656549_v3_n46_p13017_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
Clusters
Density functional calculations
Stannides
Tin
spellingShingle Beryllium
Clusters
Density functional calculations
Stannides
Tin
DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.
topic_facet Beryllium
Clusters
Density functional calculations
Stannides
Tin
description 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
title DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.
title_short DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.
title_full DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.
title_fullStr DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.
title_full_unstemmed DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.
title_sort dft study on the structures and stability of bensnn (n=1 – 5) and be2nsnn (n=1 – 4) clusters.
publishDate 2018
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_23656549_v3_n46_p13017_Fioressi
http://hdl.handle.net/20.500.12110/paper_23656549_v3_n46_p13017_Fioressi
_version_ 1768543536948445184

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