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Structures and Stability of WmCn Clusters
Zhang Xiurong, Li Weijun, Zhang Fuxing, Yuan Aihua
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2013, 30 (4):
587-595.
Possible equilibrium geometries of WmCn clusters are optimized by using density functional theory at B3LYP/LANL2DZ level.For ground-state structures,average binding energy,second difference in energy,HOMO-LOMO gaps and the Wiberg bond index are analyzed.With increasing tungsten atoms,structures of clusters transform from linear into planar,and then become three-dimensional structures.All spin multiplicity is not more than 5.Hybridization of carbon atoms enhanced stability of the clusters,but reduced chemical activity.And Wiberg of W-C is much stronger than that of W-W and C-C,so it is easier to form W-C bond in WmCn clusters.
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