【摘要】 用密度泛函 ( DFT)方法研究了硅硫团簇 ( Si S2 ) + n ( n=1— 3 )的各种可能的几何构型和电子结构 ,并计算了相应的振动光谱 ,得到 ( Si S2 ) + n 的生长规律 ,由此预测了 ( Si S2 ) + n 团簇的形成机理 .更多还原

【Abstract】 The possible geometrical structures and relative stability of silicon-sulfur clusters(SiS 2)~+_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 (SiS 2)~+_n are analyzed by the same method. As the result, the regularity of the (SiS 2)+ n cluster growing is obtained, and the calculation can be used to predict the mechanism of the (SiS 2)+ ncluster forming.更多还原