科研之友
微信
新浪微博
Facebook
分享链接
摘要
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 d-orbital occupation numbers. For the MnPc, the ground state is found to be the E-4(g) state with the perpendicular magnetic anisotropy with respect to the molecular plane, while for the CoPc, the ground state is the (2)A(1g) state with a planar magnetic anisotropy.
- 出版日期2013-5-7
