Considering the finite size of the circumovalene molecule, calculations are performed with different initial configurations, either on top of the deposit or around its edge, as the chemical environment is substantially different in both sites. This permits to infer the preferential binding site for each motif, depending on the governing mechanisms. The adsorption energies are presented in Table for the functional groups in both DCA head-groups and for the solvent. A comparison with calculations carried out with the standard PBE functional, 107