Abstract
The structure, energetics, and interconversion of isomers of Nb10 and Nb10+ are studied using density functional theory with Gaussian basis sets, using guess structures derived from basin-hopping simulations with the Finnis-Sinclair [Philos. Mag. A 50, 45 (1984)] potential. These results are used as input to a master equation approach to model the relaxation of these clusters. Ionization potentials are calculated for all relevant minima, as are the infrared spectra. On the basis of these data, and known experimental results, plausible explanations are given for the biexponential reaction kinetics observed for Nb10 and Nb10+ with respect to small molecule adsorbates. In principle, this approach could be extended to investigate any midsized transition metal cluster that exhibits structural isomerism.
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