摘要
在实验的基础上 ,利用量子化学方法对 Sin P+ m( n+m=5 )的各种可能构型进行几何构型优化 ,预测各团簇的稳定结构 ,从中得出各个团簇稳定构型之间的基本关系 ,当 n>m时 ,团簇的稳定构型与 Si+ n 相似 ,而当 n<m时 ,团簇的稳定构型与 P+
On the basis of the relative experiment, the possible geometrical structures and relative stability of silicon phosphorous clusters Si n P + m ( n+m =5) are explored by means of density functional theory (DFT) quantum chemical calculations(B3LYP/6 31G *). The effects of polarization functions and electron correlation are included in these calculations. As a result, the stability regularity of the Si n P + m cluster is obtained, that is, when n>m , the most stable structure of the clusters is similar to Si + n , otherwise, it is similar to P + m .
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2002年第2期263-266,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金 (批准号 :2 9890 2 10 )资助
