Fig. 2: DFT analysis of the \({({{{{{\rm{HAT}}}}}}-{{{{{{\rm{Fe}}}}}}}_{3})}_{2}{({{{{{\rm{Fe}}}}}}-{{{{{\rm{DPyP}}}}}})}_{3}\) HKL MOF.
From: A p-orbital honeycomb-Kagome lattice realized in a two-dimensional metal-organic framework
a DFT-optimized free-standing structure of \({({{{{{\rm{HAT}}}}}}-{{{{{{\rm{Fe}}}}}}}_{3})}_{2}{({{{{{\rm{Fe}}}}}}-{{{{{\rm{DPyP}}}}}})}_{3}\). b Left: DFT-calculated spin-polarized band structure. Blue and red lines represent spin-down and spin-up channels. Right: spin-polarized DOS projected at Fe d-orbitals and molecular pz orbitals. c Gamma point wavefunctions at the band edges as indicated by the arrow lines. d DFT-calculated DOS projected at HAT and metalation Fe in Fe-DPyP.
