Density Functional Theory geometry optimizations were performed using VASP 5.4.4 with the solvation module . For the curved species, the edge H atoms of the Pc ligand were fixed to maintain the curvature. Spin polarization was allowed during optimization. We used the PBE functional with the D3 45 empirical correction for London dispersion forces. The kinetic energy cutoff was set to 500 eV, the wavefunction cutoff was set to 1E-5 eV, and the force cutoff was set to 0.03 eV/Å. All VASP optimizations were in a 20 Å 3 box with a 1x1x1 K point Monkhorst Pack grid.