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用密度泛函 (DFT)方法 (B3LYP/ 6 - 31G )研究了硅硫团簇[(SiS2 ) nSiS] +(n =1～ 3)的可能几何构型 ,得到各稳定构型的电子结构 ,并计算了相应的振动频率 ,预测了稳定构型的振动光谱 .由其稳定构型的比较可在理论上预测团簇的生长规律 ,并可初步预测团簇的形成机理 .
The possible geometries of [(SiS2) nSiS] + (n = 1 ~ 3) clusters were studied by density functional theory (DFT) method (B3LYP / 6-31G) The corresponding vibrational frequencies were calculated and the vibrational spectra of the stable configurations were predicted.The comparison of the stable configurations predicted the growth of the clusters in theory and predicted the formation mechanism of the clusters initially.