The coexistence of long<i>τ</i><sub>QTM</sub>and high<i>U</i><sub>eff</sub>as a concise criterion for a good single-molecule magnet: a theoretical case study of square antiprism dysprosium single-ion magnets
Hong Liu, Jinfeng Li, Bing Yin
Abstract
calculations for a single SMM. A semi-quantitative crystal field (CF) analysis is performed and shown here to be capable of indicating the general trends in a more chemically intuitive way. This analysis could help to identify the most important coordinating atoms for both diagonal and non-diagonal CF components. Thus, it could give some direct clues for improving the SMM properties: reducing the distance of the axial atom to the central ion, rotating the axial atom closer to the easy axis or increasing the amount of its negative charge. Correspondingly, opposite operations on the equatorial atom could give the same result.
Topics & Concepts
DiagonalAb initioMagnetQuantum tunnellingSingle crystalCondensed matter physicsCrystallographyChemistryPhysicsMathematicsQuantum mechanicsGeometryMagnetism in coordination complexesLanthanide and Transition Metal ComplexesAdvanced NMR Techniques and Applications