Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study.
J Mol Model
; 18(7): 2993-3001, 2012 Jul.
Article
em En
| MEDLINE
| ID: mdl-22146984
ABSTRACT
The application of the ab initio stochastic search procedure with Saunders "kick" method has been carried out for the elucidation of global minimum structures of a series of Al-doped clusters, Nb(n)Al (1 ≤ n ≤ 10). We have studied the structural characters, growth behaviors, electronic and magnetic properties of Nb(n)Al by the density functional theory calculations. Unlike the previous literature reported on Al-doped systems where ground state structures undergo a structural transition from the Al-capped frame to Al-encapsulated structure, we found that Al atom always occupies the surface of Nb(n)Al clusters and structural transition does not take place until n = 10. Note that the fragmentation proceeds preferably by the ejection of an aluminum atom other than niobium atom. According to the natural population analysis, charges always transfer from aluminum to niobium atoms. Furthermore, the magnetic moments of the Nb(n)Al clusters are mainly located on the 4d orbital of niobium atoms, and aluminum atom possesses very small magnetic moments.
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Base de dados:
MEDLINE
Assunto principal:
Alumínio
/
Modelos Químicos
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Nióbio
Idioma:
En
Ano de publicação:
2012
Tipo de documento:
Article