fig3
Figure 3. Binding energies and structural changes for 1L Li/Na intercalation in GCs. (A) Schematic diagrams for ground-state MXene heterostructures intercalated by 1L Li at high-symmetry sites A, B and C, respectively, orange balls represent Li/Na atoms. Ground states mostly exhibit in sites B (or A) locating upon C atoms; (B) EB per Li atom for 1L Li intercalation; (C) ΔV, (D) ΔZ and (E) ΔS for 1L Li intercalation; (F) EB per Na atom for 1L Na intercalation; (G) ΔV, (H) ΔZ and (I) ΔS for 1L Na intercalation. (B-E) share the same legend, and so do (F-I). GCs: Ground-state configurations.
