Quantum chemical study of silicon-sulfur clusters(SiS2)(n)(+)(n=1-3)

The possible geometrical structures and relative stability of silicon-sulfur clusters (SiS2)(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 (SiS2)(n)(+) are analyzed by the same method, As the result, the regularity of the (SiS2)(n)(+) cluster growing is obtained, and the calculation can be used to predict the mechanism of the (SiS2)(n)(+) cluster forming.