Study on Density Functional of Small Au_n Zn Clusters with n=1-8

The possible stable geometrical configurations and relative stabilities of the lowest-lying isomers of zinc-doped gold clusters, Au_nZn(n=1-8) are investigated using the density functional method PW91P86 with relativistic effective core potentials(RECP) and LANL2DZ basis set.The results indicate that the ground-state Au_nZn, n =1-8, clusters have planar structures.The stability trend of the AunZn cluster shows that the clusters with odd number of atoms are more stable than the clusters with even number of atoms, while Au₂Zn cluster is magic cluster with high chemical stability.