A theoretical study of neutral and anionic Au5Al clusters

作者：Zhao Li Xia^*; Cao Ting Ting; Feng Xiao Juan; Xiao Liang; Lei Yong Min; Luo You Hua

来源：Journal of Molecular Structure (Theochem), 2009, 895(1-3): 92-95.

DOI：10.1016/j.theochem.2008.10.032

• Density-functional theory
• Au5Al cluster
• Equilibrium geometric structures
• NBO analysis

The geometric and electronic properties of the Au5Al cluster in its neutral and anionic charge states have been investigated using density-functional theory (DFT) at the PW91PW91 level. The nonplanar capped pyramid-type or headstand funnel structures are found to be the equilibrium geometric structures of Au5Al and Au5Al- clusters. Al atom prefers bonding in the center site of gold cluster. Also, the main features of the calculated molecular orbitals are well reproduced by one electron in Au5Al and Au5Al- clusters. NBO analysis indicates 6s orbital of Au atom hybridizes with 3s and 3p orbitals of Al atom in Au5Al cluster, and the electron changes from neutral to anionic cluster take place on all Au and Al atoms.

• 出版日期2009-2-15
• 单位华东理工大学