Density-functional investigation of gold cluster anions doped with gallium: Au (n) Ga- (1 a (c) 1/2 n a (c) 1/2 8)

作者：Song Xiao hui^*; Zhang Cai yun; Zhang Lei; Zhang Jian; Wang Bing qiang

来源：Russian Journal of Physical Chemistry, 2015, 89(10): 1853-1862.

DOI：10.1134/S0036024415100349

• Au-n+1(-) (1 < = n < = 8) clusters
• equilibrium geometry
• relative stabilities
• electronic properties
• natural population analysis (NPA)
• magnetic properties

The equilibrium geometric, relative stabilities, electronic and magnetic properties of small Au (n) Ga- clusters (1 a (c) 1/2 n a (c) 1/2 8), in comparison with pure gold cluster anions are investigated systematically within the framework of the first-principles density functional calculations at the PW91PW91 level. The calculations reveal that the impure gallium atom changes the structure of pure gold clusters. The most stable structures of Au (n) Ga- (4 a (c) 1/2 n a (c) 1/2 8) prefer three-dimensional structures. The VDE, fragmentation energies and the secondorder difference energies and the HOMO-LUMO gaps for the lowest-energy structures of Au (n) Ga- and Au- (n+1) (1 a (c) 1/2 n a (c) 1/2 8) clusters show an even-odd oscillation along with the cluster size. Meanwhile the above results indicate the doping gallium atom enhance the stability of the clusters. It is must be pointed out that Au2Ga- cluster is the most stable. Finally,

• 出版日期2015-10
• 单位山西师范大学