摘要
用原子簇ＲｈＢＳｉ２５模拟含四面体间隙Ｒｈ和替代位Ｂ构成的络合物的硅晶体，采用量子化学中Ｘα－ＳＷ分子轨道理论计算体系的电子结构．电荷分布分析表明，此体系不能用通常的离子模型来描述．
Abstract An atomic cluster RhBSi25 is used to model the silicon crystal locally perturbed by the complex Rh-B which is formed by a tetrahedral interstitial Rh atom and a substitutional B atom. The electronic structure of the system was calculated using Xo-SW molecular orbital theory. The analysis of charge distribution indicates that the ionic model is not suitable to describe this system.
基金
国家自然科学基金
