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Type: Journal article
Title: Onset of carbon-carbon bonding in Ta₅Cy (y = 0-6) clusters: A threshold photoionization and density functional theory study
Other Titles: Onset of carbon-carbon bonding in Ta(5)C(y) (y = 0-6) clusters: A threshold photoionization and density functional theory study
Author: Dryza, V.
Alvino, J.
Metha, G.
Citation: Journal of Physical Chemistry A, 2010; 114(12):4080-4085
Publisher: Amer Chemical Soc
Issue Date: 2010
ISSN: 1089-5639
Statement of
Viktoras Dryza, Jason F. Alvino and Gregory F. Metha
Abstract: We have used photoionization efficiency spectroscopy to determine ionization energies (IEs) of the gas-phase tantalum-carbide clusters Ta(5)C(y) (y = 0-6). The structures of the clusters observed in the experiment are assigned by comparing the experimental IEs with those of candidate isomers, calculated by density functional theory. Two competing geometries of the underlying Ta(5) cluster are found to be present in the assigned Ta(5)C(y) structures; either a "prolate" or "distorted oblate" trigonal bipyramid geometry. The onset of carbon-carbon bonding in the Ta(5)C(y) series is proposed to occur at y = 6, with the structure of Ta(5)C(6) containing two molecular C(2) units.
Rights: © 2010 American Chemical Society
RMID: 0020095840
DOI: 10.1021/jp100118r
Appears in Collections:Chemistry publications
Environment Institute publications

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