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    Threshold photoionization and density functional theory studies of the niobium carbide clusters Nb3Cn (n=1-4) and Nb4Cn (n=1-6)

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    Authors
    Dryza, V.
    Addicoat, M.
    Gascooke, J.
    Buntine, Mark
    Metha, G.
    Date
    2008
    Type
    Journal Article
    
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    Citation
    Dryza, Viktoras and Addicoat, Matthew A. and Gascooke, Jason R. and Buntine, Mark A. and Metha, Gregory F. 2008. Threshold photoionization and density functional theory studies of the niobium carbide clusters Nb3Cn (n=1-4) and Nb4Cn (n=1-6). Journal of Physical Chemistry A 112 (25): pp. 5582-5592.
    Source Title
    Journal of Physical Chemistry A
    DOI
    10.1021/jp800691s
    ISSN
    10895639
    URI
    http://hdl.handle.net/20.500.11937/5894
    Collection
    • Curtin Research Publications
    Abstract

    We have used photoionization efficiency spectroscopy to determine ionization potentials (IP) of the niobium-carbide clusters, Nb3Cn (n = 1−4) and Nb4Cn (n = 1−6). The Nb3C2 and Nb4C4 clusters exhibit the lowest IPs for the two series, respectively. For clusters containing up to four carbon atoms, excellent agreement is found with relative IPs calculated using density functional theory. The lowest energy isomers are mostly consistent with the development of a 2 × 2 × 2 face-centered cubic structure of Nb4C4. However, for Nb3C4 a low-lying isomer containing a molecular C2 unit is assigned to the experimental IP rather than the depleted 2 × 2 × 2 nanocrystal isomer. For Nb4C5 and Nb4C6, interpretation is less straightforward, but results indicate isomers containing molecular C2 units are the lowest in energy, suggesting that carbon−carbon bonding is preferred when the number of carbon atoms exceeds the number of metal atoms. A double IP onset is observed for Nb4C3, which is attributed to ionization from the both the lowest energy singlet state and a meta-stable triplet state. This work further supports the notion that IPs can be used as a reliable validation for the geometries of metal–carbide clusters calculated by theory.

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