Magnetic Anisotropy of Single-Ion Magnet (PPh4)2 [ReF6]·2H2O

Abstract

Studying of single-molecule magnets has sprung many surprises such as, e.g., quantum tunneling of the magnetization, which is strongly related to the presence of a magnetic anisotropy. Electron spin resonance and inelastic neutron scattering measurements of (PPh4)2[ReF6]⋅2H2O complex evidence an unprecedented large single-site magnetic anisotropy of D ∼ 35 K in this material. Using state-of-the-art ab initio calculations we found that the single-ion anisotropy is indeed very large (but does not exceed 12 K) and revealed the physical mechanism lying behind this phenomenon. © 2023, The Author(s).