✍ Scribed by M. Fernández-García; J.C. Conesa; F. Illas
No coin nor oath required. For personal study only.
We report theoretical results for the bonding of NO to a singly coordinated Cut cation of the Cu,O(l 11) surface. The effect of the surface relaxation and of the rumpling of coordinatively unsaturated cations on the energy and bonding nature of the interaction and on the vibrational spectrum has been analyzed by using the constrained space orbital variation, CSOV, technique. We found that the bonding is always electrostatic in nature with negligible electron transfer between adsorbate and surface. Surface relaxation phenomena alter the balance among the significant contributions (electrostatic, Pauli repulsion and NO polarization) to the N-O stretch frequency, suggesting that these effects, rather than charge transfer ones, may be in the physical origin of the red shift experimentally observed on NO/Cu,O systems.
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