【摘 要】
：
利用密度泛函理论(DFT)中的杂化密度泛函B3LYP在Lanl2dz基组水平上对WnC0,±(n=1,…,6)团簇的各种可能构型进行几何结构优化,得出它们的基态构型,并对基态构型的稳定性和电子
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利用密度泛函理论(DFT)中的杂化密度泛函B3LYP在Lanl2dz基组水平上对WnC0,±(n=1,…,6)团簇的各种可能构型进行几何结构优化,得出它们的基态构型,并对基态构型的稳定性和电子性质进行理论研究.结果表明,当n>3时,稳定构型从平面转变成立体结构,同时C原子趋向于表面最稳定;C原子的掺入使得Wn团簇的稳定性增强,其中W3 C团簇稳定性最高,可看作WnC0,±(n=1,…,6)团簇的结构基元;通过比较WnC与纯Wn团簇的垂直亲和能(VEA)和垂直电离能(VIP)可知,WnC团簇更易得到电子,非金属性增强.
The geometrical structures of various possible configurations of WnC0, ± (n = 1, ..., 6) clusters were optimized at the Lanl2dz basis set using the hybrid density functional theory B3LYP in density functional theory (DFT) Their ground state configurations and theoretical studies on the stability and electronic properties of the ground state configurations show that when n> 3, the stable configuration changes from planar to cubic and the C atoms tend to be the most stable. C The incorporation of atoms enhances the stability of Wn clusters. The W3C clusters have the highest stability and can be regarded as the structural motif of WnC0, ± (n = 1, ..., 6) clusters. By comparing WnC with pure Wn The vertical affinity energy (VEA) and vertical ionization energy (VIP) of the clusters show that WnC clusters are more easily electronically and nonmetally enhanced.
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