Density functional theory study of ZnnInn (n = 2–10) alloy clusters

Abstract

The geometrical structure, mean square displacement and electronic properties of ZnnInn(n = 2–10) alloy clusters have been systematically studied by means of density functional theory. The stability of zinc-indium clusters has been discussed. Ab-initio molecular dynamics were performed to exhaust search the global minimum structures of the clusters on the level of GGA-PBE by DMol3 package, Then, the structures were optimized and further calculated the mean square displacement, HOMO-LUMO gap and NBO on the level of B3LYP/LANL2DZ by using Gaussian program.The results show that as the size increases, the structure tends to be spherical, In atoms and Zn atoms are dispersed in the system, The binding force of In-In bond and Zn-In bond is stronger than that of Zn-Zn bond. Combined with our calculated results, it is found that with the increase of cluster size, the non-metallicity of clusters decreases while the metallicity of clusters increases, and even clusters are more stable than odd clusters. The interaction between zinc and indium can be analyzed at the atomic level to provide ideas for the separation and recovery of indium from zinc and indium in practical experiments.