An approach to estimate the barrier height for magnetisation reversal in {Dy<sub>2</sub>} SMMs using <i>ab initio</i> calculations
Sourav Dey, Gopalan Rajaraman
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.
Topics & Concepts
Ab initioYield (engineering)MagnetizationAb initio quantum chemistry methodsChemistryMagnetization reversalCondensed matter physicsComputational chemistryThermodynamicsMolecular physicsPhysicsQuantum mechanicsMoleculeMagnetic anisotropyMagnetic fieldOrganic chemistryMagnetism in coordination complexesAdvanced NMR Techniques and ApplicationsMagnetic properties of thin films