CTI were subsequently evaluated in the adlayers. For both studied structures, all unique dimers (192 and 240 for hexagonal and concave-convex, respectively) found at a distance lower than 15 Å were considered for these calculations. For the case of the hexagonal structure, just first neighbors are captured with the above mentioned cutoff for the CTI. For the case of the concave-convex structure, up to the third neighbors are included in the CTI calculations (see Fig. ). Note that the shortest distances between the walls of [8]CPPs oscillates around 3.1-3.4 Å