Therefore, we performed 10 MD simulation for alkanemonothiolate ligands of different chain lengths, including 1-hexanethiolate (6T), 1-nonanethiolate (9T), 1-undecanethiolate (11T), and 1-dodecanethiolate (12T). Starting input structures contained non-tilted, all-trans monothiolate ligands that were initially interlaced (see Figure ). Surface-to-surface distances were calculated from the minima of the distance vs. potential energy curves of 10 MD simulations (shown in the Supporting Information, Figure , together with snapshots from a representative simulation in Figure ).