Electronic configurations and magnetic anisotropy in organometallic metallocenes

Abstract

Electronic configurations and magnetic anisotropy of organometallic metallocenes (MCp2s) were investigated by means of first principles calculations based on the constraint density functional theory. The results predict that the ground states for M = Cr, Mn, Fe, Co, and Ni are the E32g,E22g,A11g,E21g, and A32g states, respectively. The magnetizations of the CoCp2 and NiCp2 energetically favor highly orienting along the perpendicular and parallel directions to the cyclopentadienyl (Cp) plane, respectively, and the others show almost no preference for the magnetic easy axis.