硅硫二元团簇(SiS_2)_n^-(n=1—5)的结构和振动光谱的量子化学研究

Quantum Chemical Study of Structures and Vibrational Spectra on Silicon-sulfur Clusters(SiS_2)_n^- (n=1—5)

用密度泛函 ( DFT)方法研究了硅硫团簇 ( Si S2 ) - n ( n=1— 5)的可能几何构型 ,并计算了相应的振动频率 ,得到稳定构型的振动光谱 .比较其稳定构型可得到团簇的生长规律 。

The initial geometrical structures and relative stability of silicon sulfur clusters(SiS 2) - n(n=1—5) are explored by means of density functional theory(DFT) quantum chemical calculations. The effects of polarization functions, diffuse functions and electron correlation are included in those calculations. The electronic structures and vibrational spectra of the most stable geometrical structures of (SiS 2) - n are analyzed by the same method. As the result, the regularity of the (SiS 2) - n clusters growing is obtained, and the calculated results can be used to predict the formation mechanism of the (SiS 2) - n clusters.