Probing the Origin of Magnetic Anisotropy in a Dinuclear {Mn~(III)Cu~(II)} Single-Molecule Magnet: The Role of Exchange Anisotropy

摘要

Using ab initio calculations all the components of the magnetic anisotropy in a dinuclear [Mn~(III)Cu~(II)CI(5-Brsap)_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.