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  • Title: Structural evolution, sequential oxidation, and chemical bonding in tritantalum oxide clusters: Ta(3)O(n)(-) and Ta(3)O(n) (n = 1-8).
    Author: Zhai HJ, Wang B, Huang X, Wang LS.
    Journal: J Phys Chem A; 2009 Sep 10; 113(36):9804-13. PubMed ID: 19681631.
    Abstract:
    We report a combined photoelectron spectroscopy (PES) and density functional theory (DFT) study on a series of tritantalum oxide clusters, Ta(3)O(n)(-). Well-resolved PES spectra are obtained for Ta(3)O(n)(-) (n = 1-8) at several detachment photon energies, yielding electronic structure information which is used for comparison with the DFT calculations. A trend of sequential oxidation is observed as a function of O content until Ta(3)O(8)(-), which is a stoichiometric cluster. Extensive DFT calculations are performed in search of the lowest energy structures for both the anions and neutrals. The first three O atoms are shown to successively occupy the bridging sites in the Ta(3) triangle. The next three O atoms each occupy a terminal site, with the seventh and eighth O atoms forming a double-bridge and a double-terminal, respectively. The Ta(3)O(7)(-) anion is found to possess a localized electron pair on a single Ta center, making it an interesting molecular model for Ta(3+) surface sites. Molecular orbital analyses are performed to elucidate the chemical bonding in the Ta(3)O(n)(-) clusters.
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