Quantum chemical study of structures and vibrational spectra on silicon-sulfur Clusters(SiS2)(n)(-) (n=1-5)

the initial geometrical structures and relative stability of silicon-sulfur clusters(sis2)(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 (sis2)(n)(-) are analyzed by the same method. as the result, the regularity of the (sis2)(n)(-) clusters growing is obtained, and the calculated results can be used to predict the formation mechanism of the (sis2)(n)(-) clusters.