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用密度泛函理论(Density Functional Theory,DFT)中的B3LYP/lanl2dz方法,优化并得到了WnSi0,±(n=1~5)团簇的各种稳定构型,并对基态构型的能量进行了系统的理论分析.结果表明:WnSi0,±团簇基态结构与Wn+1团簇的生长模式相似,除W3Si+团簇与W5Si-团簇外,阳离子与阴离子团簇的稳定结构基本上保持了对应中性团簇的稳定结构;WSi团簇相对于其他团簇更易得到电子变成负离子,W5Si团簇较易失去电子变成阳离子;W3Si团簇具有较弱的化学活性,W5Si-团簇具有较强的化学活性.
The various stable configurations of WnSi0, ± (n = 1 ~ 5) clusters were optimized and optimized by the B3LYP / lanl2dz method in Density Functional Theory (DFT) The theoretical analysis of the system shows that the ground-state structures of WnSi0, ± clusters are similar to the growth patterns of Wn + 1 clusters except the W3Si + clusters and W5Si- clusters, the stable structures of the cation and anion clusters remain basically Corresponding to the stable structure of neutral clusters; WSi clusters are more likely to get electrons into negative ions than other clusters, W5Si clusters tend to lose electrons to become cations; W3Si clusters have weaker chemical activity, W5Si- clusters have Strong chemical activity.