Electronic Supplementary Information Non-innocent Adsorption of Co-Pyrphyrin on Rutile(110)

In Figure S1, the computed surface energies obtained with slab models of increasing number of O-Ti-O layers are plotted. We compare the values obtained by keeping all the coordinates fixed in the bulk positions (black symbols in the figure) to those obtained by relaxing the outermost layers of the slab (green for 1 layer and red for two layers), and keeping fixed at bulk coordinates the innermost ones. For the rigid slab model, the surface energy is largely independent from thickness and amounts to 1.75 J/m. By relaxing the outermost or the two outermost layers on both sides of the slab, the surface energies are significantly reduced to around 1.21 and 0.69 J/m, respectively.