近年来,用量子化学—原子簇方法研究固体的电子性质,例对固体表面、体内杂质和缺陷、无序体系的电子结构等的研究越来越引起人们的重视。原子簇模型的基本思想是以有限大的原子团模拟无限大的体系。共价固体硅原子簇边界悬挂键的处理,对计算结果影响很大。边界饱和原子的选取,是原子簇方法中一个十分重要的问题。Tong曾用氢原子饱和边界,发现所计算的电子态密度结果中禁带较宽;张开 In recent years, quantum chemical - atomic cluster method to study the electronic properties of solids, such as the solid surface, in-vivo impurities and defects, the electronic structure of the disorder system, more and more aroused people’s attention. The basic idea of ​​the atomic cluster model is to simulate an infinite system with finite large radicals. The treatment of the covalent solid silicon cluster boundary dangling bonds has a great influence on the calculation results. The selection of the saturated boundary atoms is a very important issue in the atomic cluster method. Tong used hydrogen atoms to saturate the boundary and found that the band gap in the calculated electron density of states results is wider;