fig2
Figure 2. Design results under variable-lattice structural optimization at 0 K. (A) Energy evolution during structure optimization of “6,6,12-GY + Fe atoms” configuration, where the optimization finally converged to “6,6,12-GY + Fe atoms (opt)”. The inset shows the atomic structure of “6,6,12-GY + Fe atoms (opt)”. (B) Energy comparison of different structures, where the energy of the designed 2D-Fe3C18 is set to 0 eV.
