Stability and Electron Affinity of Small Au_nM(M=Ni, Pd) Clusters

The stability trend and EA of the AunM- (M=Ni, Pd) clusters with n=1-5 are investigated using the density functional method B3LYP and LANL2DZ basis set based on the approximation of relativistic effective core potentials (RECP).The results obtained show that the HOMO–LUMO gaps of AunM- (M=Ni, Pd) clusters and EA of AunNi clusters exhibit odd-even oscillations with the increase in the number of gold atoms.