双金属团簇XY_2^+(X,Y=Cu,Ag,Au)芳香性的理论研究  

Theoretical Study on the Aromaticity of Bimetallic Clusters(X,Y=Cu,Ag,Au)

作　　者：刘勇[1] 丁晨晨[1] 董润雄[1] 万佳[1] 池贤兴[2] 

机构地区：[1]湖北第二师范学院物理与电子信息学院,湖北武汉430205 [2]温州大学物理与电子信息学院,浙江温州325027

出　　处：《湘潭大学自然科学学报》2013年第3期64-68,共5页Natural Science Journal of Xiangtan University

基　　金：浙江省自然科学基金项目(102069)

摘　　要：将芳香性概念扩展到双金属团簇XY2+(X,Y=Cu,Ag,Au).运用密度泛函理论B3LYP,从头算方法(HF,MP2),对双金属团簇XY2+(X,Y=Cu,Ag,Au)的稳定结构与电子总能量(考虑了零点能ZPE)作了理论计算.计算的结果显示,双金属团簇XY2+的C2v平面结构是最稳定的.并根据芳香性的平面、电子结构、核独立化学位移(NICS)、各向异性磁化率(Λ)以及它们的分子轨道几个标准进行分析.分析的结果指出,2个离域化的σ电子遵循4n+2电子计算规则,并且呈现出纯σ芳香性.We extended the aromatieity concept to bimetallic clusters XYz＋ （X,Y=Cn, Ag, Au）. The optimized geometries and electronic total energies C including ZPE） of XY2 ＋ {XYCu, Ag, Au） clusters are investigated at the B3LYP, HF and MP2 level of theory. The computed results indicate that bimetallic clusters XY2＋ （XY=Cu, Ag, Au） have only one stable structure Czv. The aromatic character of these clusters has been analyzed based on planarity, electronic stability, Nuclear Independent Chemical Shift （NICS） Values and their molecular orbitals pictures. The detailed Mos analysis further reveals that there are two delocalized a electrons which adhere to the 4n＋2 electron counting rule respectively and play an im- portant role in rendering these species the aromaticity.

关 键 词：密度泛函理论 芳香性 全金属团簇 原子化能 

分 类 号：O562.1[理学—原子与分子物理]