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A theoretical study of the CO and NO chemisorption on Cu2O(111)

Author:
Maurizio Casarin   Andrea Vittadini  


Journal:
Surface Science


Issue Date:
1997


Abstract(summary):

The density functional theory coupled to the molecular cluster approach has been used to study the bonding of CO and NO to the Cu2O(111) non-polar surface. Two molecular orientations, X- and O-down (X = C, N), at two distinct sites, mono- and three-coordinated, of the Cu2O(111) surface have been considered. Theoretical outcomes indicate that the former coordinative position is more favoured than the latter and that the X-down bonding is definitely stronger than the O-down one. Both XO → Cu(I) σ donation and Cu(I) → XO π backdonation participate in the adsorbate/substrate interaction. In agreement with literature experimental results, the CO and NO stretching frequencies are significantly red-shifted upon coordination.


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