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TDOS and s‐, p‐, and d‐orbital projected PDOS of P84F12, P84F24, P84F40, P84F48, and P84F64. The dashed rectangles denote trap states in P84F12 and P84F48. Wave‐function isosurfaces of HOMO and LUMO in each F‐BPQD are shown in the inset of each panel. E F is set to 0 eV.
