The density functional theory coupled to the molecular cluster approach has been used to study the bonding of CO and NO to the Cu20 ( 111 ) non-polar surface. Two molecular orientations, X- and O-down (X = C, N), at two distinct sites, mono- and threecoordinated, of the Cu20( 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) G donation and Cu(I)~XO ~ 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.
A Theoretical Study of the CO and NO Chemisorption on Cu2O(111)
CASARIN, MAURIZIO;MACCATO, CHIARA;
1997
Abstract
The density functional theory coupled to the molecular cluster approach has been used to study the bonding of CO and NO to the Cu20 ( 111 ) non-polar surface. Two molecular orientations, X- and O-down (X = C, N), at two distinct sites, mono- and threecoordinated, of the Cu20( 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) G donation and Cu(I)~XO ~ 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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