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Structure and Electronic Properties of WnC0,±(n=1,…,6) Clusters
ZHANG Xiurong, KANG Zhangli, LI Yang
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2011, 28 (4):
598-604.
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 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 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.
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