硅硫团簇[(SiS_2)_nS]^+(n=1～4)的结构及振动光谱的量子化学研究

Quantum Chemical Study of Silicon- ulfur Clusters [(SiS_2)_nS]^+(n =1～ 4)

用密度泛函(DFT)方法(B3LYP/6-31G(?))研究了硅硫团簇[(SiS_2)_nS]^+(n=1～4)的可能几何构型,得到各稳定构型的电子结构,并计算了相应的振动频率,预测了稳定构型的振动光谱.由其稳定构型的比较可在理论上预测团簇的生长规律,并可初步预测团簇的形成机理.

The possible geometrical structures and relative stability of silicon - sulfur clusters [ ( SiS2) nS ] + ( n = 1- 4) 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. The electronic structure and vibrational spectrum of the most stable geometrical structure of [(SiS2)nS]+ are analyzed by the same method. As the result, the regularity of the [(SiS2)nS]+ cluster growing is predicted, and the calculation may predict the mechanism of the [(SiS2)nS]+ cluster forming.