Al_2S_n~±(n=2—10)团簇结构特征和稳定性的密度泛函理论研究

采用密度泛函理论的B3LYP方法,在6-311G**水平上对Al2S±n(n=2—10)团簇的几何结构和电子结构进行了理论计算.讨论了铝硫二元离子混合团簇基态结构的变化规律、电荷转移和成键特征.结果表明,在S簇中掺杂Al原子会使Sn结构发生明显改变.Al2S±n团簇基态结构是以Al2S2四元环为骨架或桥梁,分别与S原子或S簇相结合形成单环到三环的平面和立体结构.结构中化学键键型和成键数目影响团簇的稳定性.通过对基态结构的解离能和能量二次差分值的分析得到了Al2S±n团簇的稳定性信息.

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

The geometric configurations and electronic structures of the Al₂S_n^± (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 Al₂S_n^± 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 Al₂S_n^± clusters is obtained by analyzing the dissociation energies and the second-order difference energies of the ground state structures.
Keywords： density functional theory 2S_n^± cluster')" href="#">Al₂S_n^± cluster ground state structure stability