The adsorption of ethylene on stepped Ag(n 10), n = 2, 3, 4, surfaces has been studied and characterised using density-functional theory. We find that ethylene prefers to adsorb on the on-top sites of the step edge, the corresponding binding energy being practically insensitive to the molecular orientation with respect to the C-C axis rotation around the surface normal. The (100) terraces were found to behave similarly to the flat Ag(100) surface which binds ethylene only very weakly.
Adsorption of ethylene on stepped Ag(n10) surfaces / Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S.. - In: SURFACE SCIENCE. - ISSN 0039-6028. - 566-568:(2004), pp. 1018-1023. [10.1016/j.susc.2004.06.048]
Adsorption of ethylene on stepped Ag(n10) surfaces
Kokalj, A.;Dal Corso, A.;de Gironcoli, S.;Baroni, S.
2004-01-01
Abstract
The adsorption of ethylene on stepped Ag(n 10), n = 2, 3, 4, surfaces has been studied and characterised using density-functional theory. We find that ethylene prefers to adsorb on the on-top sites of the step edge, the corresponding binding energy being practically insensitive to the molecular orientation with respect to the C-C axis rotation around the surface normal. The (100) terraces were found to behave similarly to the flat Ag(100) surface which binds ethylene only very weakly.| File | Dimensione | Formato | |
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