We performed two MD simulations to compare the adsorption of ligands as thiols and as thiolates. In the first, a 10DT ligand was adsorbed on the gold surface in its thiol form, and in the second, the 10DT ligand was adsorbed in its thiolate form. While the Au-S bond was stable in the thiolate simulation, in the thiol simulation, the ligand dissociated and moved away from the surface quickly (see Supporting Information, Section S2.2). Therefore, we constructed all structures with thiolate ligands.