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• W2042175596 startingPage "L1079" @default.
• W2042175596 abstract "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." @default.
• W2042175596 created "2016-06-24" @default.
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• W2042175596 date "1997-10-01" @default.
• W2042175596 modified "2023-10-11" @default.
• W2042175596 title "A theoretical study of the CO and NO chemisorption on Cu2O(111)" @default.
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• W2042175596 doi "https://doi.org/10.1016/s0039-6028(97)00515-3" @default.
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