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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 .
Various possible geometries and electronic structures of silicon-sulfur clusters (Si 2 2 + n (n = 1 ~ 3)) were studied by density functional theory (DFT) method. Corresponding vibrational spectra were calculated to obtain (Si S2) + n, we predict the formation mechanism of (Si S2) + n clusters.