Density functional theory study of structure characteristics and stabilities of Al2Sn(n=2-10) clusters

Abstract

The geometric configurations and electronic structures of the Al2Sn (n=2-10) clusters are calculated by the B3LYP (density functional theory) method at 6-311G** level. The variations of the ground state structure, charge transfer and bonding characteristic of the aluminum-sulfur doped clusters are discussed in detail. The results show that the structures of pure Sn clusters are fundamentally changed due to the doping of the Al atoms. Our work exhibits that the all the ground states of Al2Sn clusters share the same four-member Al2S2 ring, and from single ring to three rings plane and three-dimensional structure structures are formed by inserting one S atom or S clusters. The stability of cluster structure is influenced by both the chemical bond structure and number. The stability information of Al2Sn clusters is obtained by analyzing the dissociation energies and the second-order difference energies of the ground state structures.