论文部分内容阅读
本文对半经验分子轨道理论方法(CNDO/2)做了简要介绍,对其用于非晶硅基础研究的优越性做了概要论述。在此基础上,通过原子簇模型化计算分别对Si体系下述几个基础性课题进行了探索性研究。
In this paper, a brief introduction of semi-empirical molecular orbital theory (CNDO / 2) is made and its superiority in the basic research of amorphous silicon is briefly discussed. On the basis of this, several basic problems of Si system are explored respectively by cluster modeling.