Extended Data Fig. 7: DFT calculated band structure and local density of states of MPor-3ZGNRs (M = 2H, Zn, Au) in gas phase.
From: Zigzag graphene nanoribbons with periodic porphyrin edge extensions
Chemical structure of (a) 2HZnPor-3ZGNR, (d) ZnPor-3ZGNR, and (g) AuPor-3ZGNR. The calculated band structure of (b) 2HZnPor-3ZGNR, (e) ZnPor-3ZGNR, and (h) AuPor-3ZGNR at PBE level of theory. The valence bands and conduction bands for each system are marked as VB-1, VB, CB and CB + 1, respectively. In AuPor-3ZGNR, due to the electron transfer from the Au center to the Por-3ZGNR ligand, the previous CB of Por-3ZGNR is fully occupied and moves below the Fermi level. Thus the VB-1, VB, CB and CB + 1 for Por-3ZGNR are marked as B-1, B-2, B-3 and B-4. The calculated wave function squared frontier bands at the Γ point for (c) 2HZnPor-3ZGNR, (f) ZnPor-3ZGNR and (i) AuPor-3ZGNR, evaluated in a plane 3 Å above the ribbon (FWHM broadening = 0.1 eV).
