Fig. 4: Delocalized Kohn–Sham orbitals in Kn(TMPc).
From: Molecular molds for regularizing Kondo states at atom/metal interfaces
a A delocalized orbital at E = −0.37 eV in a K\({}_{2^{\prime} }\)(CoPc), b at E = −0.44 eV in a K4(CoPc), c at E = −0.66 eV in a K\({}_{2^{\prime} }\)(H2Pc), and d at E = −0.50 eV in a K\({}_{2^{\prime} }\)(CuPc), respectively. The Fermi energy EF is set to zero. The isosurfaces of ±0.001 Å−3 are shaded in red and blue, respectively. The inset shows how the TK of a K\({}_{2^{\prime} }\)(CoPc) varies with the superexchange interaction strength between the two captured Co adatoms (ΔSE), where the red square marks the predicted value of ΔSE = 123 meV for a K\({}_{2^{\prime} }\)(CoPc).
