W_nC^(0,±)(n=1,…,6)团簇结构与电子性质的理论研究

Structure and Electronic Properties of W_nC^(0,±)(n=1,…,6)Clusters

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.

Possible equilibrium geometries of WnC0,±（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 n3 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 Wn cluster is increased with doped carbon atom.Moreover W3C is the most stable one among WnC0,±（n=1,…,6）clusters,and it is taken as a basic structure.Electronic properties of WnC0,±（n=1,…,6）clusters are characterized by analyzing energy gaps,vertical electron affinities（VEA） and vertical ionization potentials（VIP） of WnC with pure Wnclusters.WnC clusters get electron easily and shows higher nonmetallicity than Wn clusters.