Extended Data Fig. 5: Projection of the states of a 12-unit long ZnPor-3ZGNR onto the frontier orbitals of a ZnPor molecule.
From: Zigzag graphene nanoribbons with periodic porphyrin edge extensions
Left: Calculated band structure from an infinite ZnPor-3ZGNR using QE code. The corresponding DOS (yellow) is shown on the right. The DOS of an infinite ZnPor-3ZGNR is rescaled to have better visualization. Right: The projected DOS (pDOS) of ZnPor-3ZGNR dodecamer onto HOMO-1 (blue), HOMO (dark blue), LUMO (red) of ZnPor and pDOS of ZnPor-3ZGNR dodecamer (grey). The ZnPor-3ZGNR dodecamer was calculated in periodic boundary condition at the Γ point using the CP2K code. The dodecamer calculation is equivalent to a unit-cell calculation with 12 k-points. Comparing to the calculated band structure and DOS from an infinite hybrid ribbon, ZnPor units show major contribution to CB + 1 and VB-1 in the hybrid ribbon. The LUMO and HOMO of ZnPor become highly dispersive after fusing to 3ZGNR, implying the formation of large π-extension across ZnPor units and 3ZGNR in the hybrid system.
