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From pure C36 fullerene to cagelike nanocluster: a density functional study.
J Mol Model ; 19(12): 5579-86, 2013 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-24257902
ABSTRACT
The geometrical structures, energetics properties, and aromaticity of C(36-n) Si(n) (n ≤ 18) fullerene-based clusters were studied using density functional theory calculations. The geometries of C(36-n) Si(n) clusters undergo strong structural deformation with the increase of Si substitution. For the most energy favorable structures of C(36-n) Si(n) , the silicon and carbon atoms form two distinct homogeneous segregations. Subsequently, the binding energy, HOMO-LUMO energy gap, vertical ionization potential, vertical electron affinity, and chemical hardness for the energetic favorable C(36-n) Si(n) geometries were computed and analyzed. In addition, the aromatic property of C(36-n) Si(n) cagelike clusters was investigated, and the result demonstrate that these C(36-n) Si(n) cagelike structures possess strong aromaticity.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Mol Model Assunto da revista: Biologia Molecular Ano de publicação: 2013 Tipo de documento: Artigo País de afiliação: China