摘要
用密度泛函 ( DFT)方法研究了硅硫团簇 ( Si S2 ) + n ( n=1— 3 )的各种可能的几何构型和电子结构 ,并计算了相应的振动光谱 ,得到 ( Si S2 ) + n 的生长规律 ,由此预测了 ( Si S2 ) + n 团簇的形成机理 .
The possible geometrical structures and relative stability of silicon-sulfur clusters(SiS 2)^+_n(n=1—3) are explored by means of density functional theory(DFT) quantum chemical calculations. The effects of polarization functions and electron correlation are included in these calculations. The electronic structure and vibrational spectrum of the most stable geometrical structure of (SiS 2)^+_n are analyzed by the same method. As the result, the regularity of the (SiS 2)+ n cluster growing is obtained, and the calculation can be used to predict the mechanism of the (SiS 2)+ ncluster forming.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2000年第2期255-259,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金!(批准号 :29573104
29890210)资助
关键词
硅-硫团簇
几何构型
电子结构
振动光谱
Silicon-sulfur clusters
Geometry
Electronic structure
Vibrational spectrum