STRUCTURES, STABILITIES, AND ELECTRONIC PROPERTIES OF AlnAu (n = 1–15) CLUSTERS: A DENSITY FUNCTIONAL STUDY
S.Y. Li, L. Guo, R.J. Zhang, X. Zhang
Shanxi Normal University, Linfen, China
gl-guoling@163.com
Ключевые слова: AlnAu bimetallic clusters, DFT calculations, relative stability, electronic structure
Страницы: 648-655
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация
We present density functional calculations of AlnAu clusters for n = 1–15. The growth pattern for AlnAu (n = 1–7, 12, 14, 15) clusters is the Au atom occupying a peripheral position of Aln clusters, and the growth pattern for AlnAu (n = 8, 10 and 13) clusters is Au-substituted Aln+1 clusters. It is found that the Au atom replaces the surface atom of an Aln+1 cluster and occupies a peripheral position. In addition, the ground state structures of AlnAu clusters are more stable than pure Aln clusters. It is found that the Al13Au cluster exhibits high stability.
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