Abstract
Self-consistent Hartree-Fock-Slater molecular cluster calculations for the chemisorption of nitrogen on nickel surfaces have been performed. The clusters are Ni 5N 2, Ni 7N 2 and Ni 9N 2 for N 2 on Ni(100), (111) and (110) surfaces respectively, with the N-N distance equal to the free molecular value. The theoretical results for the binding energy show that the atop chemisorption on Ni(110) is stronger than on the other two surfaces. The optimized Ni-N bond length is 1.80 Å on Ni(110) and 1.85 Å on the others. In the ground-state valence levels, 4 \\ ̃ gs is the main bonding orbital. In the total DOS and difference curve for Ni 9N 2, the 4 \\ ̃ gs and 1 \\ ̃ gpu + 5 \\ ̃ gs peaks are located at 11.9 and 8.1 eV below E F, in good agreement with the UPS results. The N 2 2 \\ ̃ gp induced small peaks are around 2.5 eV below E F, which is related to the tendency of N 2 dissociation. The charge transfer in N 2 chemisorption is done by a donation-backdonation scheme.
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