Figure 11
The energy frameworks calculated for (I) viewed down the a-axis direction showing the (a) electrostatic potential force, (b) dispersion force and (c) total energy. The corresponding plots for (II), viewed down the a-axis direction are shown in (d)–(f), respectively. The energy frameworks were adjusted to the same scale factor of 50 with a cut-off value of 5 kJ mol−1 within 2 × 2 × 2 unit cells. |