Although ligands slightly tilted during the SAM simulations, upright-standing ligands were used for the construction of the sandwich structures, because the cross-linkage with tilted SAM structures war poor (see Supporting Information, Section S2.3.1). The gold surfaces were pushed together, resulting in a potential energy vs. surface-to-surface distance curve (see Figure ). From that, the lowest-energy structure at the preferred surface-to-surface distance was extracted.