Fig. 5: Simulation of aggregates for C₇₈-tBu₆ and C₉₆-tBu₈.

Potential of Mean Force curves for C₇₈-tBu₆ (a) and C₉₆-tBu₈ (b). The plots show the variation of free energy as a function of the distance between the COM of the two GQDs. Minima in the curves are labeled as min.1, min.2, and min.3, and specific points of interest along the trajectory are labeled as p.2 and p.3. c–l Snapshots of the C₇₈-tBu₆ and C₉₆-tBu₈ dimer conformation at the minima and specific points of interest. Except for conformations at min.1, solvent molecules were omitted for clarity (they are represented as sticks otherwise, with C in gray, H in white and Cl in green). Molecules forming the dimer are colored, respectively in green and blue to improve visibility. Atoms in tert-butyl groups are represented as Van der Waals spheres while the rest of the GQDs are represented with sticks.