Bonding geometry and mechanism of NO adsorbed on Cu2O(111): NO activation by Cu+ cations

摘要: An ab initio molecular cluster model approach has been used to investigate the adsorption geometry and nature of interaction NO molecule with Cu2O(111) surface. The two possible orientations, N‐ O‐down, have studied for on both onefold threefold surface positions. We show that, in all cases, most important contribution bonding is electrostatic interaction, negligible or small (depending orientation position) contributions from chemical effects. In monocoordinated position it found that orientations exhibit opposite vibrational frequency shift respect free molecule. For three‐coordinated site be nearly zero. first case, when bound through O atom, its negative, as observed experimentally Cu2O surfaces. Therefore, present calculations suggest species which O‐down chemisorbed a one...