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A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au(n) (n = 1-9) clusters: comparison with pure gold clusters.
Li, Yan-Fang; Kuang, Xiao-Yu; Mao, Ai-Jie; Li, Yang; Zhao, Ya-Ru.
Afiliação
  • Li YF; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China. scu_lyf@163.com
J Mol Model ; 18(1): 329-38, 2012 Jan.
Article em En | MEDLINE | ID: mdl-21523532
A systematic study on the geometric structures, relative stabilities, and electronic properties of small bimetallic Au(n)Na (n = 1-9) clusters has been performed by means of first-principle density functional theory calculations at the PW91PW91 level. The results show that the optimized ground-state isomers adopt planar structures up to n = 5, and the Na-capped geometries are dominant growth patterns for n = 6-9. Dramatic odd-even alternative behaviors are obtained in the second-order difference of energies, fragmentation energies, highest occupied-lowest unoccupied molecular orbital energy gaps, and chemical hardness for both Au(n)Na and Au(n+1) clusters. It is found that Au(5)Na and Au(6) have the most enhanced stability. Here, the size evolutions of the theoretical ionization potentials are in agreement with available experimental data, suggesting a good prediction of the lowest energy structures in the present study. In addition, the charge transfer has been analyzed on the basis of natural population analysis.
Assuntos

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Compostos de Sódio / Compostos de Ouro Tipo de estudo: Prognostic_studies Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2012 Tipo de documento: Article País de afiliação: China

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Compostos de Sódio / Compostos de Ouro Tipo de estudo: Prognostic_studies Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2012 Tipo de documento: Article País de afiliação: China