Abstract
The correlation between atomic structures, ionization potentials, and chemical reactivities of niobium clusters are discussed in the framework of the tight-binding d-band model and frontier orbital theory. A simple relation between the cluster geometry and the reactivity is established via the average coordination number of the surface atoms in the cluster. The ionization potentials and relative reaction rates with D 2 for Nb clusters are calculated and the theoretical results are quite consistent with experiments.
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