ABSTRACT
ABSTRACT: By means of first principle calculations, we predict that the Magnetic Anisotropy Energy (MAE) of double metallocene clusters depends on the transferring of electrons in or out of the molecule. The MAE of the Pn2Mn2 cluster is about to be 3.74 meV. The MAE value is significantly enhanced to 9.66 meV for the [Pn2Mn2]2− while it is decreased to ∼ 0.18 meV for the [Pn2Mn2]2+. As for the Pn3(Mn2)2 cluster and its ions, the ground states are all FM except for the [Pn3(Mn2)2]2+. The value of MAE is about 0.36 meV for the Pn3(Mn2)2 cluster, which is approximate to the MAE of PnMn2 nanowire. The values of MAE is increased to 2.73 meV, 3.06 meV, respectively for the cations [Pn3(Mn2)2]−, [Pn3(Mn2)2]2−. Basing on our analysis, the value of MAE is sensitively related to the occupation of the majority orbitals around the Fermi energy. Besides the value of MAE, the magnetization direction is also effected by changing their oxidation state.
