Hydrogenic Defects in Ferromagnetic Cu3(HITP)2 (HITP ≡ 2,3,6,7,10,11-Hexaiminotriphenylene), a 2D Metal–Organic Framework

Like all conductive materials, electrically conductive metal–organic frameworks glean their properties from their defects. Owing to the synthesis conditions required to form the peak-performing triphenylene-based conductors, adatomic H atoms are likely the most prevalent defect and may occur in the charge state of −1, 0, and +1. However, some forms of these defects necessitate unpaired electrons, and the interplay between the ligand-centered unpaired electron and spin-polarized metals remains unknown. Here, we report the formation energies of hydrogenic defects in Cu3(HITP)2 (HITP ≡ 2,3,6,7,10,11-hexaiminotriphenylene), the Cu2+ analogue of Ni3(HITP)2, and show that they are comparable to the Ni2+ system. d9 Cu2+ does not appreciably affect the electronic band properties of the defective framework.