All 3D-structures and densities have been visualized with Blender using the "import ASE" addon. The bonding analysis was done using the energy decomposition analysis for extended systems (pEDA) 77 in AMS-BAND. The pEDA partitions the bonding energy ΔEbond into the intrinsic interaction energy ΔEint, the preparation energy of the molecule and surface, ΔEprep(mol) and ΔEprep(surf), respectively.