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

作者：Lu Jin; Yang Li-Jun; Wang Yan-Fang; Ma Wen-Jin^*

来源：Acta Physica Sinica, 2014, 63(16): 163601.

DOI：10.7498/aps.63.163601

• density functional theory
• Al2Sn +/- cluster
• ground state structure
• stability

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 S-n 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.

• 出版日期2014-8-20
• 单位山西师范大学