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dc.contributor.author
Fioressi, Silvina Ethel  
dc.contributor.author
Binning, R.C.  
dc.contributor.author
Bacelo, Daniel Enrique  
dc.date.available
2018-02-06T20:59:59Z  
dc.date.issued
2014-09  
dc.identifier.citation
Fioressi, Silvina Ethel; Binning, R.C.; Bacelo, Daniel Enrique; Structures and energetics of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters; Elsevier Science; Chemical Physics; 443; 9-2014; 76-86  
dc.identifier.issn
0301-0104  
dc.identifier.uri
http://hdl.handle.net/11336/35896  
dc.description.abstract
The structures and energies of BenCn (n = 1–5) and Be2nCn (n = 1–4) clusters have been examined in theoretical electronic structure calculations. Cluster geometries were optimized in B3LYP/6-31G(2df) calculations and energies ordered in QCISD(T) calculations at the optimum geometries. Be and C 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 carbide clusters with previously explored silicide structures reveal some structural similarities, but the variety of carbide structures is much greater, owing primarily to the ability of carbon atoms to form multiple CC bonds.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Beryllium Carbide  
dc.subject
Carbon Clusters  
dc.subject
Density Functional Theory  
dc.subject.classification
Nano-materiales  
dc.subject.classification
Nanotecnología  
dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS  
dc.title
Structures and energetics of BenCn (n = 1–5) and Be2nCn (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
2018-02-06T20:09:37Z  
dc.journal.volume
443  
dc.journal.pagination
76-86  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Fioressi, Silvina Ethel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Belgrano; Argentina  
dc.description.fil
Fil: Binning, R.C.. Universidad de Belgrano; Argentina  
dc.description.fil
Fil: Bacelo, Daniel Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Belgrano; Argentina  
dc.journal.title
Chemical Physics  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.chemphys.2014.09.002  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0301010414002390