Theoretical study of NO adsorption on neutral, anionic and cationic Ag_8 clusters

摘要

Density functional theory calculations have been carried out to study the process of NO adsorption on neutral, anionic and cationic Ag_8 clusters. Three cluster types have been considered in our study: D_(2d) and Td structures are the most stable isomers in gas phase and C_1 structure, which has the geometry of the most stable isomer adsorbed on rutile TiO_2 (110) surface. Adsorption energies, N-O bond lengths and corresponding N-O vibration frequencies have been calculated for all structures. It has been shown that in the case of NO interaction with D_(2d) structure the corresponding adsorption energies grow in the following order: E_(ads)(cation)