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    Ionization potentials of tantalum-carbide clusters: An experimental and density functional theory study

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    Authors
    Dryza, V.
    Addicoat, M.
    Gascooke, J.
    Buntine, Mark
    Metha, G.
    Date
    2005
    Type
    Journal Article
    
    Metadata
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    Citation
    Dryza, V. and Addicoat, M. and Gascooke, J. and Buntine, M. and Metha, G. 2005. Ionization potentials of tantalum-carbide clusters: An experimental and density functional theory study. Journal of Physical Chemistry A. 109 (49): pp. 11180-11190.
    Source Title
    Journal of Physical Chemistry A
    DOI
    10.1021/jp054410r
    ISSN
    10895639
    URI
    http://hdl.handle.net/20.500.11937/34048
    Collection
    • Curtin Research Publications
    Abstract

    We have used photoionization efficiency spectroscopy to determine the ionization potentials (IP) of the tantalum-carbide clusters, Ta3Cn (n = 1-3) and Ta4Cn (n = 1-4). The ionization potentials follow an overall reduction as the number of carbon atoms increases; however, the trend is not steady as expected from a simple electrostatic argument. Instead, an oscillatory behavior is observed such that clusters with an odd number of carbon atoms have higher IPs and clusters with an even number of carbon atoms have lower IN, with the Ta4C4 cluster exhibiting the lowest IP. Excellent agreement is found with relative IPs calculated using density functional theory for the lowest energy structures, which are consistent with the development of a 2 x 2 x 2 face-centered nanocrystal. This work shows that IPs may be used as a reliable validation for the geometries of metal-carbide clusters calculated by theory. The variation in IP can also be interpreted qualitatively with application of a simple model based upon isolobal frontier orbitals.

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