摘要
我们对硅中Mo-B络合物的电子态作了SW-Xα自洽计算.通过体系电荷分布分析,结合前文Pd-B络合物的结果,对已被广为接受的描写间隙位过渡金属杂质和替代位IIIA族受主杂质络合物的离子模型的正确性提出了怀疑.
The electronic structure of Mo-B complex in silicon is calculated by the use of SCF SW-Xα method. There is no clear indication, from the analysis of charge distribution of the syst-em,that there is a transfer of one electron from Mo to B,as is assumed in the ionic model,which has been generally accepted in describing the interaction between an interstitial transi-tion metal impurity atom and a substitutional IIIA group acceptor atom.Combining this resultand our previous analysis of the system of the Pd-B in silicon, we suspect the correctness ofthe ionic model.
基金
国家自然科学基金
关键词
硅
深能级
络合物
电子结构
电荷
Silicon
Deep energy level
Complex
Electronic structure
SW-Xα
Cluster model
