Fig. 22. Geometry optimizations of a flat lying TCNE molecule on Cu(111) with varying computational strategies: changing k-point densities, different van der Waals corrections and fixing the full substrate vs. relaxing the two uppermost layers. The grey wireframes indicate the adsorption position obtained with the most elaborate strategy (relaxed surface, 6 × 6 k-points and vdWsurf correction). Dark Cu atoms were fixed, lighter Cu atoms were allowed to relax during the geometry optimizations. All calculations were done with FHI-aims. Additional details can be found in https://dx.doi.org/10.17172/NOMAD/2020.12.10-1.
