Si_(80)笼状分子的结构研究

The structure study for Si_(80) cages

采用基于密度泛函的第一性原理计算方法,构建了Si80笼状分子的模型,并对其结构和电学特性进行了考察.研究发现,经过结构优化计算,Si80分子从Ih高对称性下降为Th,但仍然保持较好的笼状结构.对Si80笼状分子的稳定性、轨道分布和电荷分布等性质进行了分析和讨论.

The structure study for large Si80 cages using ab initio calculations based on density functional theory is reported.The results show that Si cages are distorted from perfect Ih symmetry to Th symmetry.The geometry and electronic properties of Si80 cages are discussed.