Abstract
Recent experimental work has revealed size dependence in properties, chemisorption rates, and reactivities of niobium clusters. The underlying structures and bonding in these clusters are completely unknown. We have performed all-electron CASSCF calculations of the collinear reactive surfaces for Nb + N{sub 2} {yields} NbN + N and the corresponding cation surface, and we have performed ECP and RECP calculations at the CISD level on the neutrals and cations of Nb, Nb{sub 2}, Nb{sub 3}, and Nb{sub 4}. The Nb-N{sub 2} neutral and cation collinear reactive energy surfaces are very similar with the cation surface possessing a long-range minimum that is absent from the neutral surface. We present ionization potentials, some force constants and dissociation energies, and structures of the niobium clusters obtained at the RECP-CISD level.
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