Fig. 4: Theoretical calculations.

a DFT calculated spatial distribution of magnetic moment in Tb₂Pc₃ on Pb(111) (gray balls). The red (blue) color represents spin-up (spin-down) electron density. b PDOS of Tb₂Pc₃ on Pb(111) projected on p_z orbital of C and N atoms. Orbital 1 and orbital 2 are split due to adsorption on Pb(111). c Charge distribution of the two orbitals in isolated [Tb₂Pc₃]⁻, which correspond to the orbitals marked with arrows in (b). d Schematics showing the theoretical model. The two orbitals 1 and 2 couple to each other with the exchange coupling J, while \({\varGamma }_{i}^{T}\) (\({\varGamma }_{i}^{S}\)) represents the hybridization between the orbital i = 1, 2 and the tip (superconducting substrate). e Calculated variation of YSR states by reducing tip height δZ.