Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets
Daniel Reta, Jon G. C. Kragskow, Nicholas F. Chilton
Abstract
cations allows us understand differences in their relaxation dynamics, highlighting that the main discriminant is the magnitude of the crystal field splitting, rather than differences in spin-vibrational coupling. We subsequently employ the method to predict relaxation rates for a series of hypothetical organometallic sandwich compounds, revealing an upper limit to the effective barrier to magnetic relaxation of around 2100-2200 K, which has been reached by existing compounds. Our conclusion is that further improvements to monometallic single-molecule magnets require moving vibrational modes off-resonance with electronic excitations.
Topics & Concepts
ChemistryRelaxation (psychology)Ab initioAb initio quantum chemistry methodsMoleculeMagnetCyclopentadienyl complexChemical physicsSpin (aerodynamics)Computational chemistryMolecular physicsThermodynamicsPhysicsBiochemistrySocial psychologyOrganic chemistryCatalysisPsychologyQuantum mechanicsMagnetism in coordination complexesLanthanide and Transition Metal ComplexesAdvanced NMR Techniques and Applications