Spontaneous spin polarization in rubrene studied by density functional theory calculations

Structural, electronic and magnetic properties of 8-hydroxyquinoline-based small molecules TMQx (TM=Cr, Mn, Fe, Co, Ni, Cu, Zn, and x=2 or 3)

“…Bader charge analysis indicates that electron transfer from TM atom to neighboring nonmetal atoms. Because of the different bond lengths for different ligands in TMQ 3 molecules (Table 3), the transfer charges are not localized uniformly on the three ligands, which lead to an asymmetric distribution of spin density [35][36][37]. The DFT calculated magnetic moment per molecule and the local magnetic moments on the TM ions are shown in Table 4.…”