Theoretical Simulation of isocyanate (NCO) adsorption on the Ag(001) surface

The adsorption of isocyanate (NCO) on a Ag (001) surface with different coverages [θ = 0.25, 0.50, 0.75 and 1.00 monolayer (ML)] is studied by using density functional theory and the periodic slab model. Adsorption energies, geometrical parameters and work function changes are calculated. We found that the most energetic sites are the bridge for 0.25 ML and the hollow for 0.50, 0.75 and 1.00 ML. The change in the work function depends on both the adsorption site and the NCO coverage. A detailed analysis of the computed local density of states shows that the NCO π and σ states strongly interact with the Ag (pz, dz2) bands.