(XY)_(12)(X=B,Al;Y=P)团簇的结构与稳定性  

Structure and Stability of (XY)_(12) (X=B, Al; Y=P) Clusters

作　　者：张竹霞[1] 武海顺[1] 

机构地区：[1]山西师范大学材料化学研究所,临汾041004

出　　处：《化学学报》2005年第1期60-64,F008,共6页Acta Chimica Sinica

基　　金：国家自然科学基金(No. 20341005)资助项目.

摘　　要：采用 B3LYP/6-31G*方法, 对(XY)12 (X=B, Al; Y=P)笼状团簇的同分异构体进行优化, 筛选出能量最低的构型.讨论它们的几何构型、HOMO-LUMO 能隙、生成焓、核独立化学位移(NICS)和自由能. 得到(BP)12和(AlP)12团簇的最稳定构型均为具有 Th对称性的四、六元环组成的笼, 亚稳态结构中含有五元环.Using B3LYP/6-31G(*) to optimize (XY)(12) (X=B, Al; Y=P) clusters, the geometries with the lowest energy were achieved. The geometries, energy gap of HOMO-LUMO, the heats of formation, nucleus independent chemical shifts (NICS) and free energy were discussed at the same time. The calculations predict the existence of pentagon in cage besides rhombus and hexagon. The most stable structure is in T-h symmetry with six isolated four-membered rings.

关 键 词：团簇 B3LYP 稳定构型 能隙 生成焓 几何构型 自由能 筛选 化学位移 BP 

分 类 号：O614[理学—无机化学]