Fig. 4: Electronic structure analysis. | Nature Communications

Fig. 4: Electronic structure analysis.

From: Electronic band structure engineering of π-d conjugated metal-organic framework for sodium organic batteries

Fig. 4: Electronic structure analysis.

PDOS of (a) Cu-HHTQ and (b) Ni-HHTQ. c Degenerate orbital Cu-HHTQ and Ni-HHTQ. d PDOS of Cu-HHTQ and (e) Ni-HHTQ with Na+. f Barder charge analysis in the electrochemical reaction process of Cu-HHTQ and Ni-HHTQ. g Schematic diagram of d-π conjugation. PDOS of dxz, dyz, dz2 and O 2pz orbitals in (h) Cu-HHTQ and (i) Ni-HHTQ. j PCOHP analysis of Cu-O bond in Cu-HHTQ with Na+. k PCOHP of Na-O bond in Cu-HHTQ and the integrated COHP (ICOHP) value of Na-O bond.

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