An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(1 1 0) surface

A model for investigating surface adsorption in the limit of low coverage within a periodic supercell formalism is described. The model facilitates the analysis of the contributions to the adsorption energy in terms of interaction, distortion and binding constants defined between nearest and next-nearest adsorbed molecules; both direct and surface-mediated effects are considered. As an example the adsorption of vinyl fluoride at the rutile TiO2(1 1 0) surface is studied.