Theoretical study of silicon-sulfur clusters (SiS2)(n) (n=1-6)

The possible geometrical structures and relative stability of (SiS2)(n) (n = 1-6) silicon-sulfur clusters are explored by means of density functional theory quantum chemical calculations. The effects of polarization functions and electron correlation are included in these calculations. The electroni c structures and vibrational spectra of the most stable geometrical structu res of (SiS2)(n) are analyzed by the same method. As a result, the regulari ty of the (SiS2)(n), cluster growth is obtained, and the calculation may us ed for predicting the formation mechanism of the (SiS2)(n) cluster.