Fig. 8. Overview of the different local minimum structures for the adsorption of pentacenequinone on Ag(111), calculated with 3 × 3 × 1 Γ-centered k-point grid using PBE+vdWsurf. (a) Top view of the different structures, together with their adsorption energies, calculated as the energy difference between the system and the sum of slab and molecule on their own. (b) Average position of carbon (grey), and oxygen (red) atoms above the topmost silver layer, ordered according to their adsorption energy. Further calculation details can be found in Jeindl et al.162.
