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.

Key words: W_nC^0,±(n=1,…,6) clusters, geometry, electronic properties, density functional theory