Abstract
The structures and properties of Wn (n = 2–14) clusters were studied by using the density functional theory (DFT) at LSDA level. The most stable structures of Wn (n = 2–14) clusters with global minimum were determined. The average binding energy (Eb), the first and second difference of total energy (ΔE, Δ2E), the vertical detachment energy (VDE), and the HOMO-LUMO gap versus the size were also discussed. The abrupt decrease of VDE and HOMO-LUMO gap at size n = 8 and 10 implied that tungsten clusters of W8 and W10 appeared to have metallic features. These changes were also accompanied by the delocalization of electron charge density and the strong hybridization between 5d and 6s orbits in W8 and W10 clusters. Our results are in good agreement with the available experimental data.
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