Complexes of trivalent lanthanides (Ln) are known to possess strong magnetic anisotropy, which enables them to be efficient single-molecule magnets. High-level ab initio calculations are reported for [LnO] (where Ln is terbium (Tb), dysprosium (Dy), or holmium (Ho)), which show that divalent lanthanides can exhibit equally strong magnetic anisotropy and magnetization blocking barriers. In particular, detailed calculations predict a multilevel magnetization blocking barrier exceeding 3000 K for a [DyO] complex deposited on a hexagonal boron nitride (h-BN) surface, bringing the expected performance of single-molecule magnets to a qualitatively new level compared to the current state-of-the art complexes.
Keywords: ab initio calculations; divalent charge; lanthanides; magnetization blocking barrier.
© 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.