Si（5-m）Xm（m=1～4，X=B，C，N，P）原子簇结构的理论研究

A theoretical study of Si_(5-m)X_m(m=1～4,X=B,C,N,P) clusters

采用密度泛函理论B3LYP／6—311G^＊方法，以Si5原子簇的最稳定构型为基本，分别用1～4个B，C，N，P原子来取代Si5原子簇中的Si原子，对原子簇Si（5-m）X（m=1～4，X=B、C、N、P）的几何构型进行优化及振动频率计算，并集中对每种含杂原子簇的能量以及键长等变化规律，进行了系统的讨论．

The density functional theory,BSLYP approaches,is used in the geometry optimizations and frequency calculation on Si（5-m）Xm（m=1～4,X=B,C,N,P） clusters with 6-311G^＊ basis set. Their stable geometries are obtained. From the analysis of their energy,it can be found that the clusters doped with B,C,N and P can easily be obtained by appending the impure atoms into the pure clusters.