The coordination of formate on the Cu(100) surface has been investigated by using the LCAO-LDF molecular-cluster approach. Two different adsorption geometries, the short bridge and the cross bridge, have been investigated. In the former coordination, the adsorbate/substrate bonding is mainly σ in character, while in the latter π interactions, even though rather weak, seem to play a leading role. In both cases the molecular orbitals responsible of the Cu-O bonding have been identified. Total energy calculations indicate that the short bridge configuration is more stable than the cross bridge one by about 20 kcal/mol. Furthermore, a good agreement with experimental (ARPEFS, SEXAFS, XPD) structural parameters and formate ARUPS data is obtained only for the short bridge local geometry.
A LCAO-LDF Study of Formate Chemisorption on Cu(100)
CASARIN, MAURIZIO;GRANOZZI, GAETANO;SAMBI, MAURO;TONDELLO, EUGENIO;
1994
Abstract
The coordination of formate on the Cu(100) surface has been investigated by using the LCAO-LDF molecular-cluster approach. Two different adsorption geometries, the short bridge and the cross bridge, have been investigated. In the former coordination, the adsorbate/substrate bonding is mainly σ in character, while in the latter π interactions, even though rather weak, seem to play a leading role. In both cases the molecular orbitals responsible of the Cu-O bonding have been identified. Total energy calculations indicate that the short bridge configuration is more stable than the cross bridge one by about 20 kcal/mol. Furthermore, a good agreement with experimental (ARPEFS, SEXAFS, XPD) structural parameters and formate ARUPS data is obtained only for the short bridge local geometry.
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