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.
出处
《计算物理》
CSCD
北大核心
2011年第4期598-604,共7页
Chinese Journal of Computational Physics
基金
江苏省普通高校研究生科研创新计划(批准号:CX09S_002Z)资助项目
