Abstract
We have studied nitric oxide (NO) adsorption and dissociation on the Nb(100) surface by using the density-functional theory and total-energy calculations. On the Nb(100) surface, at high coverage the tilted NO prefers to adsorb on hollow sites as the most stable adsorption configuration, while at lower coverage the tilted bridge site is the most favorable site. For vertical NO adsorption, similar structural features on top and bridge sites are found in different coverage. Moreover, NO molecules adsorbed on hollow sites of c(2×2) and p(2×2) cells are easy to dissociate to forming the atomic adsorption states from PES calculations. The further analysis based on electronic states reveal that the essential interaction between NO and metal substrate is the hybridization of NO 2π * -orbital and the d-bands of surface niobium atoms. For the tilted NO adsorption, NO 1π and 5σ states are superposed, which are hybridized with niobium d orbitals strongly.
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