Vanadium-doped small silicon clusters: Photoelectron spectroscopy and density-functional calculations

Vanadium-doped small silicon clusters, VSi(n)(-) and V(2)Si(n)(-) (n = 3-6), have been studied by anion photoelectron spectroscopy. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) of these clusters were obtained from their photoelectron spectra. We have also conducted density-functional calculations of VSi(n)(-) and V(2)Si(n)(-) clusters and determined their structures by comparison of theoretical calculations with experimental results. Our results show that two V atoms in V(2)Si(n)(-) clusters tend to form a strong V-V bond. V(2)Si(6)(-) has D(3d) symmetry with the six Si atoms forming a chair like six-membered ring similar to the ring in cyclohexane and the two vanadium atoms are joined with a delta bond. (C) 2010 Elsevier B.V. All rights reserved