Abstract
A theoretical study has been carried out to explore various isomers of palladium−carbon cations, PdCx+. By using the B3LYP density functional method, the geometries have been optimized for linear PdCx+ as well as several classes of cyclic, bicyclic, and graphitic isomers. Linear clusters are shown to be the most stable isomers for x 10, a result consistent with the B3LYP prediction of rings as the most stable isomer. The ion mobility experiments did not produce any results for x < 10, which may be due to the reactivity of the linear PdCx+, which are predicted by B3LYP to be the most stable isomers at those sizes. Bicyclic PdC20+ is shown to be less stable than the monocyclic rings, but the appearance of bi...
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