Figure 3: Modelling the C60–C60 interaction.
From: Visualizing the orientational dependence of an intermolecular potential
(a) Comparison of potentials calculated by L–J modelling and DFT. z heights are defined as the vertical separation of the two molecules measured from the molecular centres. Curves are shown for the same initial xy coordinates in both simulations. Inset: Complete xy Umin (in eV) image for L-J simulation. (b,c) xz plot of calculated energies for L-J and DFT simulations, respectively. (d–g) Constant height xy energy images (in eV) from L–J simulations, relative heights labelled on each image.
