Conformations of ternary structures ZnSe(Te),ZnS(Te),ZnS(Se),CdSe(Te),CdS(Te) and CdS(Se) and their characters were investigated at B3LYP/LANL2DZ level.The HOMO-LUMO gaps,WBI values and the wavelengths of the absorption peaks of ternary structures changed gradually with the number of Te,Se and S atoms.Then,analysis of Raman spectra had illuminated that doping structures had the spectra of two relevant binary clusters.Namely,Raman spectra of ternary ZnSe(Te) clusters had the Raman peaks of ZnSe and ZnTe.Thus,with the help of the Raman spectra,the formations of the ternary structures can be estimated.Besides,binary ZnS and CdS structures had the shorter wavelengths of the absorption peaks,the higher excited energies of singlets,and good stability.