Compared to experimental tilt angles of ∼ 30 °of alkanemonothiols with less than 14 carbon units from the literature, 60 our tilt angles for dithiol ligands are smaller. As described above, the second SH group could be an explanation for the lower tilt angle of 9DT ligands. When increasing the alkane chain length by one carbon unit (10DT) and repeating the simulation, the molecules form ordered structures where most ligands tilt in the same direction with an average angle of ∼ 23 °, and tilt angles ranging from 17 °to 26 °. This chain length threshold for forming ordered structures with a larger tilt angle was also found by Ghorai and Glotzer with non-reactive force fields for alkanemonothiol ligands. In early experimental studies, a loss of film organization was also found for shorter alkanemonothiol monolayers, but here the reported threshold for forming ordered structures was 9 carbon units. To summarize, our simulations indicate that alkanedithiol ligands behave similar to alkanemonothiol ligands, except the tilt angle. The most stable structure that we observed was similar to the ( √ 3 × √ 3) R30°structure commonly reported for alkanemonothiol ligands.