Probing the origin of magnetic anisotropy in a dinuclear {Mn(III)Cu(II)} single-molecule magnet: the role of exchange anisotropy

Abstract

Using ab initio calculations all the components of the magnetic anisotropy in a dinuclear [Mn(III)Cu(II)Cl(5-Br-sap)2(MeOH)] single-molecule magnet (SMM) have been computed. These calculations reveal that apart from the single-ion anisotropy, the exchange anisotropy also plays a crucial role in determining the sign as well as the magnitude of the cluster anisotropy. Developed magneto-structural correlations suggest that a large ferromagnetic exchange can in fact reduce the ground-state anisotropy, which is an integral component in the design of SMMs.

Keywords: Bailar twist; Jahn-Teller distortion; exchange anisotropy; magnetic properties; zero-field splitting.