Quantum chemical investigation of silicon-sulfur clusters [(SiS2)nS]-(n=1-4)

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/6-31+G*). 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 obtained, and the calculation can be used to predict the mechanism of the [(SiS2)nS]- cluster forming.