Adsorbates in phonon bath: CO on Cu(2 1 1) surface

The adsorption of a CO molecule on the Cu(2 1 1) 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 experiment. The calculated adsorbate–substrate vibrational frequency corresponds to the experimental value found by electron stimulated desorption ion angular distribution. The coupling with the phonon bath stiffens the hindered translation vibrational mode in better agreement with the HAS experiment. The presence of phonons lowers the starting temperature of CO migration on the surface to 110 K.