Fig. 3. DFT calculations of [6]CMP. Density of states of [6]CMP crystal (black lines) and the energy levels of an isolated [6]CMP molecule (orange lines). The energy differences between the valence top state and the conduction bottom state are 2.92 eV for the [6]CMP crystal and 3.30 eV for the [6]CMP molecule. The midgap energies are set to zero.
