Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiNCS+ ions with fluorinated self-assembled monolayers

► Intermolecular potentials are developed for interactions of silyl ions with F-SAMs. ► Potentials of the Buckingham type give good fits to DFT-D interaction curves. ► Lennard-Jones potentials plus point-charge electrostatic terms give poor fits. ► CF4 is found to be a good model of an F-SAM surface for parameterization purposes.