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|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|
|Citation:||Journal of Physical Chemistry A, 2010; 114(12):4080-4085|
|Publisher:||Amer Chemical Soc|
|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|
|Appears in Collections:||Chemistry publications|
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