Magnetic anisotropy in divalent lanthanide complexes

Abstract

Complexes of trivalent lanthanides are well known to possess strong magnetic anisotropy which enables them to be efficient single-molecule magnets. We report here high-level ab initio calculations for [LnO], Ln=Tb, Dy, Ho, which show that divalent lanthanides can exhibit equally strong magnetic anisotropy and magnetization blocking barriers. In particular, detailed calculations predict for a [DyO] complex deposited on the h-BN surface a multilevel magnetization blocking barrier exceeding 3000 K, bringing the expected performance of single-molecule magnets to a qualitatively new level compared to the current state-of-the art complexes. Introduction. Complexes with strong magnetic anisotropy, often displaying single-molecule magnets (SMM) behaviour, 1 attract increasing interest in connection with various applications such as molecular spintronics 2 and quantum computation 3 . Among them, in the last years the accent moved towards lanthanide complexes which have already demonstrated several exciting properties. 4 All lanthanide SMMs investigated till now involved exclusively Ln(III) ions. 4, 5 On