Abstract:
The density functional method Becke3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set were used to investigate the stability of small Au
NM
2 (N=1-4, M=Cu, Ag, Pd, Pt) clusters.The most stable structures were determined.The comparison of stability trend between doped Au
n clusters and pure Au
n clusters was conducted.The results show that the inclusion of two impurity atoms in the clusters will influence the cluster stability while the stability of the clusters increases with increase in its size.