Density functional study of Au n Ni− (n=1–5) cluster anions

Abstract: Nickel-doped gold cluster anions, Au n Ni− (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 of the neutral Au n Ni 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. [Copyright &y& Elsevier]