Magnetism and multiplets in metal-phthalocyanine molecules

Abstract

Magnetism and multiplets for metal-phthalocyanine (MPc) molecules with transition-metals (M) of Mn and Co were investigated based on the constraint density functional theory calculations by imposing density matrix constraint on the <i>d</i>-orbital occupation numbers. For the MnPc, the ground state is found to be the ⁴E_g state with the perpendicular magnetic anisotropy with respect to the molecular plane, while for the CoPc, the ground state is the ²A_1g state with a planar magnetic anisotropy.