An approach to estimate the barrier height for magnetisation reversal in {Dy2} SMMs using ab initio calculations

Abstract

Although ab initio CASSCF calculations yield a good numerical estimate of barrier height for magnetisation reversal for mononuclear Dy(III) SIMs, obtaining a reliable value for higher nuclearity clusters such as {Dy₂} are challenging. By analysing ab initio computed data of thirty-one different {Dy₂} SMMs, we propose a model equation that relates the calculated barrier heights to the experimental values and offers a viable way to predict the barrier heights in {Dy₂} SMMs.