Figure 5
(a) The calculated energy frameworks, showing the total energy diagrams (Etot), (b) decomposition of the energy framework into the part corresponding to the interactions within a supramolecular layer and (c) interlayer interactions. In the table the corresponding colour-coded energy values Etot are provided, including their Eele, Epol, Edis, and Erep components. Tube size is set at 100 scale, the blue colour corresponds to the attractive interaction, yellow to the repulsive interaction. |