WnC0,±(n=1,…,6)团簇结构与电子性质的理论研究

W_nC^0,±(n=1,…,6)团簇结构与电子性质的理论研究

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W_nC^0,±(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W₃C团簇稳定性最高,可看作W_nC^0,±(n=1,…,6)团簇的结构基元;通过比较W_nC与纯W_n团簇的垂直亲和能(VEA)和垂直电离能(VIP)可知,W_nC团簇更易得到电子,非金属性增强.

Abstract: Possible equilibrium geometries of W_nC^0,±(n=1,…,6) clusters are optimized with density functional theory at B3LYP/LANL2DZ level.Stability and electronic properties of ground state structures are analyzed.It shows that as n > 3 cluster undergoes a transition from a two-dimensional structure to a three-dimensional structure,and carbon atom remains on the surface of cluster.Stability of W_n cluster is increased with doped carbon atom.Moreover W₃C is the most stable one among W_nC^0,±(n=1,…,6) clusters,and it is taken as a basic structure.Electronic properties of W_nC^0,±(n=1,…,6) clusters are characterized by analyzing energy gaps,vertical electron affinities(VEA) and vertical ionization potentials(VIP) of W_nC with pure Wnclusters.W_nC clusters get electron easily and shows higher nonmetallicity than W_n clusters.