During our simulations, 9DT molecules tilted slightly but only ordered in some of the simulations. Tilt angles were calculated from the angle between a straight line through both sulfur atoms of a dithiol molecule and the surface normal (see Supporting Information, Figure ). The tilt angles found in our simulations on 9DT monolayers ranged from 5 °to 24 °, where the more ordered structures had a higher tilt angle. The average was ∼ 16 °.