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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.accessioned2017-01-30T13:40:59Z
dc.date.available2017-01-30T13:40:59Z
dc.date.created2015-09-29T01:51:48Z
dc.date.issued2005
dc.identifier.citationDryza, 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.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/34048
dc.identifier.doi10.1021/jp054410r
dc.description.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.

dc.publisherAmerican Chemical Society
dc.subjectTRANSITION-METAL CLUSTERS
dc.subjectATOMS
dc.subjectSPECTROSCOPY
dc.subjectCARBON CLUSTERS
dc.subjectSPECTRA
dc.subjectPHOTOIONIZATION
dc.subjectNIOBIUM
dc.subjectNANOCRYSTALS
dc.subjectCARBOHEDRENES
dc.titleIonization potentials of tantalum-carbide clusters: An experimental and density functional theory study
dc.typeJournal Article
dcterms.source.volume109
dcterms.source.number49
dcterms.source.startPage11180
dcterms.source.endPage11190
dcterms.source.issn10895639
dcterms.source.titleJournal of Physical Chemistry A
curtin.accessStatusFulltext not available


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