Ab initio density-functional study of the equilibrium geometries and the electronic properties of Li_10-nSn_n(n=0-10) clusters

Abstract

We have employed ab initio molecular dynamics to investigate the equilibrium geometries, energetics, and the nature of bonding in mixed Li-Sn clusters. Our studies reveal that a small percentage of Sn in Li-rich clusters introduces significant changes in the equilibrium geometries. It is also seen that the geometries of Sn-rich clusters are influenced by the Sn₁₀ motif. Analysis of the nature of bonding shows that there are two competing interactions in the clusters: the polar bond between Li-Sn in the mixed clusters and Sn-Sn interaction leading to covalent bond in Sn-rich clusters.