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Using molecular dynamics combined with semiempirical potentials, we have modeled, in the presence of a phonon bath, the adsorption of CO molecules on Cu(211) stepped surfaces at moderate coverages. Our calculations confirm the scanning tunneling microscopy results by Meyer et al. [Chem. Phys. Lett. 240 (1995) 379] that, at a coverage of 1/2 ML, the CO molecules are adsorbed on top, at the border of...
The adsorption of a CO molecule on the Cu(211) stepped vicinal surface is studied using MD simulations. Inclusion of the phonon bath of the surface and solid at the atomic level changes qualitatively and quantitatively the description of the adsorption. Namely above 80 K the number of adsorption sites becomes 2 instead of 4 in closer agreement to the interpretation of the scanning tunneling microscopy...
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