Structure and stability of (XY)12(X=B, Al; Y=P) clusters

被引：0

作者：

Zhang, ZX ^{[1
]}

Wu, HS ^{[1
]}

机构：

[1] Shanxi Normal Univ, Int Chem & Mat Sci, Linfen 041004, Peoples R China

来源：

ACTA CHIMICA SINICA | 2005年 / 63卷 / 01期

关键词：

(BP)(12) and (AlP)(12) cluster; structure and stability; NICS; free energy;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：60 / 64

页数：5

共 19 条

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