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Issue 15, 2012
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Probing the structural and electronic properties of small vanadium monoxide clusters

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Abstract

The structural evolution and bonding of a series of early transition-metal oxide clusters, VnOq (n = 3–9, q = 0,−1), have been investigated with the aid of previous photoelectron spectroscopy (PES) and theoretical calculations. For each vanadium monoxide cluster, many low-lying isomers are generated using the Saunders “Kick” global minimum stochastic search method. Theoretical electron detachment energies (both vertical and adiabatic) were compared with the experimental measurements to verify the ground states of the vanadium monoxide clusters obtained from the DFT calculations. The results demonstrate that the combination of photoelectron spectroscopy experiments and DFT calculation is not only powerful for obtaining the electronic and atomic structures of size-selected clusters, but also valuable in resolving structurally and energetically close isomers. The second difference energies and adsorption energies as a function of the cluster size exhibit a pronounced even–odd alternation phenomenon. The adsorption energies of one O atom on the anionic (6.64 → 8.16 eV) and neutral (6.41 → 8.13 eV) host vanadium clusters are shown to be surprisingly high, suggesting strong capabilities to activate O by structural defects in vanadium oxides.

Graphical abstract: Probing the structural and electronic properties of small vanadium monoxide clusters

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Publication details

The article was received on 12 Jan 2012, accepted on 13 Feb 2012 and first published on 14 Feb 2012


Article type: Paper
DOI: 10.1039/C2CP40112F
Citation: Phys. Chem. Chem. Phys., 2012,14, 5272-5283

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    Probing the structural and electronic properties of small vanadium monoxide clusters

    H. Wang, H. Li and X. Kuang, Phys. Chem. Chem. Phys., 2012, 14, 5272
    DOI: 10.1039/C2CP40112F

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