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dc.contributor.author
Fioressi, Silvina Ethel  
dc.contributor.author
Duchowicz, Pablo Román  
dc.contributor.author
Bacelo, Daniel Enrique  
dc.date.available
2019-10-16T18:52:52Z  
dc.date.issued
2018-12  
dc.identifier.citation
Fioressi, Silvina Ethel; Duchowicz, Pablo Román; Bacelo, Daniel Enrique; DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.; Wiley-Blackwell; ChemistrySelect; 3; 46; 12-2018; 13017-13024  
dc.identifier.issn
2365-6549  
dc.identifier.uri
http://hdl.handle.net/11336/86045  
dc.description.abstract
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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Wiley-Blackwell  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
BERYLLIUM  
dc.subject
CLUSTERS  
dc.subject
DENSITY FUNCTIONAL CALCULATIONS  
dc.subject
STANNIDES  
dc.subject
TIN  
dc.subject.classification
Física Atómica, Molecular y Química  
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Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2019-10-11T13:49:22Z  
dc.journal.volume
3  
dc.journal.number
46  
dc.journal.pagination
13017-13024  
dc.journal.pais
Reino Unido  
dc.description.fil
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano; Argentina  
dc.description.fil
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina  
dc.description.fil
Fil: Bacelo, Daniel Enrique. Universidad de Belgrano; Argentina  
dc.journal.title
ChemistrySelect  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/slct.201802832  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/slct.201802832