Binary Alloy Clusters Ag_ntl (n = 1-8) Potential Energy Function, Structure And Stability

The research on the coinage metal alloy clusters with Ag and the IIIA element Tl has not yet reported in the literature to date.All theoretical computations were performed using the GAUSSIAN 03 program package. The stable structures of AgTl,AgTl~+ and AgTl- were optimized by using density functional theory (DFT-B3LYP) and second-order Moller-Plesset perturbation theory (MP2) with the relativistic small-core pseudo-potential (LANL2DZ) basis set. The potential energy curve was obtained by scanning the potential energy surface with B3LYP method, and also the molecular dissociation energy, force constants and spectrum data were obtained meanwhile.The binary Ag_nTl(n=1-8) and Ag_nTl~+(n=1-8) clusters were studied in detail using density functional theory as implemented in the DMol program package. The global minima structures, average binding energy, second-order difference of the total energy, the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), ionic energy and the stability of clusters were analyzed. The dissociation channels of Ag_nTl(n=1-8) clusters were also calculated.