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用密度泛函 ( DFT)方法研究了硅硫团簇 ( Si S2 ) - n ( n=1— 5)的可能几何构型 ,并计算了相应的振动频率 ,得到稳定构型的振动光谱 .比较其稳定构型可得到团簇的生长规律 ,由此可初步预测团簇的形成机理
The possible geometrical configurations of silicon-sulfur cluster (Si2S) - n (n = 1 ~ 5) were studied by density functional theory (DFT) and the corresponding vibration frequencies were calculated to obtain the vibrational spectra of the stable configuration. Its stable configuration can be obtained by the growth of the cluster, which can be a preliminary prediction of cluster formation mechanism