▎ 摘　　要

First-principles calculation based on the density functional theory are performed to investigate the structural stability and lithium (Li) storage property of tin (Sn) clusters (i.e., Snx; where x is the number of Sn atoms) deposited on a graphene substrate, i.e., Snx/Gr (x = 5) are usually deposited on graphene in a three-dimensional configuration. With the increase of the number of Sn atoms x, the charge transfer between Snx clusters and graphene decreases, and the interface binding between them weakens, resulting in a decrease in the structural stability of the Snx/Gr compound system. Furthermore, the adsorption energy of Li atoms on the Snx/Gr system are further calculated to examine the lithium storage property of Snx/Gr composites. Li atoms are preferentially stored on graphene and then adsorbed around Snx clusters. The complex synergistic effect of Snx clusters and graphene enhances the structural stability of Li adsorption. However, the structural stability of yLi-Snx/Gr system decreases with the increase of the number of Li atoms.