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dc.contributor.authorDryza, V.
dc.contributor.authorAddicoat, M.
dc.contributor.authorGascooke, J.
dc.contributor.authorBuntine, Mark
dc.contributor.authorMetha, G.
dc.date.accessioned2017-01-30T10:49:11Z
dc.date.available2017-01-30T10:49:11Z
dc.date.created2012-12-03T07:24:54Z
dc.date.issued2008
dc.identifier.citationDryza, 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.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/5894
dc.identifier.doi10.1021/jp800691s
dc.description.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.

dc.publisherAmerican Chemical Society
dc.subjectIonization-potentials
dc.subjectCarbon clusters
dc.subjectElectronic states
dc.subjectNanocrystals
dc.subjectReactivity
dc.subjectMolecules
dc.subjectSpectroscopy
dc.subjectTransition-metal clusters
dc.subjectSpectra
dc.subjectDynamics
dc.titleThreshold photoionization and density functional theory studies of the niobium carbide clusters Nb3Cn (n=1-4) and Nb4Cn (n=1-6)
dc.typeJournal Article
dcterms.source.volume112
dcterms.source.number25
dcterms.source.startPage5582
dcterms.source.endPage5592
dcterms.source.issn10895639
dcterms.source.titleJournal of Physical Chemistry A
curtin.department
curtin.accessStatusFulltext not available


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