NO/Ni, NO/Ni₂, and (NO)₂/Ni₂ Interactions. A Density Functional Study

Density functional methods were used to study the structural and vibrational properties of NO adsorbed on the Ni atom and Ni 2 as well as the NO dimer ((NO) 2 ) adsorbed on Ni 2 . (NO) 2 is stabilized on Ni 2 with an optimized N−N bond distance of 1.61 Å. A bonding analysis was performed to understand the mechanisms of adsorption and of the stabilization of the NO dimer on Ni 2 . The significance of the stabilization of the NO dimer to the reaction path of NO adsorbed on metallic surfaces is also discussed briefly.