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

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 zincindium 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 DMol(3) 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 nonmetallicity 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. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

As the cluster size increases, the structure tends to be spherical, with In and Zn atoms dispersed in the system. The binding force of In-In and Zn-In bonds is stronger than that of Zn-Zn bonds. The nonmetallicity of clusters decreases while the metallicity increases with cluster size, and even clusters are more stable than odd clusters.