摘要
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.
Using density functional theory（DFT） associated with B3LYP method at tanl2dz basissets, this paper got the ground state and some metastable state of WnSi^0,±（n=1～5）clusters through optimization. Furthermore, it made a systematic theoretical analysis on the energy of the ground state. The results show that the ground state structures of WnSi0,± clusters and Wn＋1 clusters have a similar growth pattern. Exception the W3Si^＋ cluster and W5 Sicluster, the steady structures of cationic clusters and anionic clusters basically maintain the opposite neutral clusters steady structure. Relative to other clusters, WSi cluster is easy to get electron and become into anionic cluster. However, W5 Si cluster is easy to lose electron and become into cationic cluster. W3Si cluster has a weak chemical activity whereas W5Si- cluster has a strong chemical activity.
出处
《江苏科技大学学报（自然科学版）》
CAS
北大核心
2009年第6期564-568,共5页
Journal of Jiangsu University of Science and Technology:Natural Science Edition
基金
江苏省高校自然科学基金资助项目(2005QT010J)
