The adsorption of ethylene on perfect and defective Ag(001) surfaces has been studied and characterized using density functional theory. We find that ethylene binds rather weakly to the perfect surface and that the molecular geometry is correspondingly almost unchanged upon adsorption. The binding energy increases considerably near steps and adatoms, and this is correlated with a stronger hybridization between the silver d and ethylene pi* states.
The Interaction of Ethylene with Perfect and Defective Ag(001) Surfaces / Kokalj, Anton; Dal Corso, A.; de Gironcoli, S.; Baroni, S.. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - 106:38(2002), pp. 9839-9846. [10.1021/jp025823k]
The Interaction of Ethylene with Perfect and Defective Ag(001) Surfaces
Kokalj, Anton;Dal Corso, A.;de Gironcoli, S.;Baroni, S.
2002-01-01
Abstract
The adsorption of ethylene on perfect and defective Ag(001) surfaces has been studied and characterized using density functional theory. We find that ethylene binds rather weakly to the perfect surface and that the molecular geometry is correspondingly almost unchanged upon adsorption. The binding energy increases considerably near steps and adatoms, and this is correlated with a stronger hybridization between the silver d and ethylene pi* states.| File | Dimensione | Formato | |
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