Density functional study of AunNi- (n=1-5) cluster anions

作者：Guo Jian Jun; Yang Ji Xian; Die Dong

来源：Journal of Molecular Structure (Theochem), 2009, 896(1-3): 1-5.

DOI：10.1016/j.theochem.2008.10.033

• Au-Ni cluster anions
• Geometrical configuration
• Density functional method

Nickel-doped gold cluster anions, AunNi- (n-1-5), were investigated using the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. The possible stable geometrical configurations with their electronic states are determined, and many of them in electronic configurations with a high spin multiplicity. The stability trend of the anionic clusters is compared to that of neutral clusters. Our results show that the one excess electron is strong enough to modify the known growth pattern and stability trend or the neutral AunNi clusters, and indicate that the stability and electron affinity of the clusters alter with odd-even oscillations as a function of the number of gold atoms.

• 出版日期2009-2-28
• 单位西华大学