Fig. 4. More detailed, atom-resolved insights into Na intercalation. Left: Optimised Na14C206 structure after DFT-MD annealing and cooling. Atoms are coloured according to their charge state (computed using Bader analysis).44 Right: Partial DOS but now for three individual, representative atoms, as marked, and their charges,44 both qualitatively indicating a gradual transition from Na+ to Na0. The slightly negative charge for atom C is within the expected deviation of the particular charge-partitioning scheme used.
