Containing Heavy Metals In Small Clusters X_nin_m (x = Au, Ag, Cu; M, N ¡Ü 6) The Theoretical Research

Atomic or molecule cluster, abbreviated to microcluster or cluster, is a kind of new chemical species which developed since the eighties of the 20^th century. The unique physical and chemical properties of clusters have greatly promoted the fundamental and applying research in many related fields.Coinage metal alloy clusters have attracted the attention of chemists and physicists over the last two decades. This is because of their special chemical and physical property. They are widely used in catalysis, superficies, nanosciense and technic, and special functional materials. Recently a few experimental studies of coinage metals clusters with indium have been reported. To our knowledge, few theoretical works for them have been found.In this paper, possible geometric structures and relative stability of the mixed/doped clusters containing heavy metal cooper, silver and gold X_nIn_m(X=Cu, Ag, Au; m, n≤6) are studied theoretically by using B3LYP/LANL2DZ method of density functional theory. It will provide an experiment reference to research the mixed/doped clusters containing heavy metal cooper, silver and gold. And It will provide necessary theoretical information to synthesize the new cluster species artificially. We get the following conclusions:1,X_nIn(X= Cu, Ag, Au; n=1～6)have the ground equilibrium geometries, the calculated results show that the present clusters Ag_nIn(n=1-6) and clusters Au_nIn (n=1-6) are more stable than the pure clusters Ag_n(n=1-6) and the pure clusters Au_n (n=1-6).2,XIn_m(X= Cu, Ag, Au; m=1～6)have the ground equilibrium geometries,too.