Theoretical study of the interaction of nitric oxide with small neutral and charged silver clusters

摘要

The adsorption of NO molecule on small neutral, anionic, and cationic silver clusters Agn (n = 1–7) has been studied using density functional theory method with the generalized gradient approximation (PW91PW91). The adsorption energies of NO molecule on the silver clusters have an odd–even alternation pattern except for the cationic silver monomer and dimer, on which the adsorption energies are almost the same. Natural bond orbital analysis shows that NO molecule often attracts electrons from the silver clusters except for some silver cluster cations (n = 1 and 4).