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

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dc.contributor.authorDryza, V.
dc.contributor.authorAddicoat, M.
dc.contributor.authorGascooke, J.
dc.contributor.authorBuntine, M.
dc.contributor.authorMetha, G.
dc.date.issued2005
dc.descriptionCopyright © 2005 American Chemical Society
dc.description.abstractWe 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 IPs, 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 × 2 × 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.
dc.description.statementofresponsibilityViktoras Dryza, M. A. Addicoat, Jason R. Gascooke, Mark A. Buntine, and Gregory F. Metha
dc.identifier.citationJournal of Physical Chemistry A, 2005; 109(49):11180-11190
dc.identifier.doi10.1021/jp054410r
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.orcidMetha, G. [0000-0003-1094-0947]
dc.identifier.urihttp://hdl.handle.net/2440/17811
dc.language.isoen
dc.publisherAmer Chemical Soc
dc.source.urihttps://doi.org/10.1021/jp054410r
dc.titleIonization potentials of tantalum-carbide clusters: An experimental and density functional theory study
dc.typeJournal article
pubs.publication-statusPublished

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