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VOLUME 117 (2023) | ISSUE 8 | PAGE 612
Magnetic anisotropy of single-ion magnet (PPh4)2[ReF6] 2H2O
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 \sim 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.