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  

Density functional theory study of structure characteristics and stabilities of Al_2S_n~±(n = 2–10)clusters

作　　者：吕瑾[1] 杨丽君[1] 王艳芳[1] 马文瑾[1] 

机构地区：[1]山西师范大学化学与材料科学学院,临汾041004

出　　处：《物理学报》2014年第16期148-154,共7页Acta Physica Sinica

基　　金：国家自然科学基金青年科学基金(批准号:21301112);教育部博士点基金(批准号:20131404120001);山西省自然科学基金(批准号:2012011009-4;2012021020-1)资助的课题~~

摘　　要：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.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 Sn 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.

关 键 词：密度泛函理论 Al2S±n团簇 基态结构 稳定性 

分 类 号：O561[理学—原子与分子物理]