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The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc₂N@C₈₀ single ion magnet endohedral fullerene

Cimpoesu, Fanica ; Dragoe, Nita ; Ramanantoanina, Harry ; Urland, Werner ; Daul, Claude

In: Physical Chemistry Chemical Physics, 2014, vol. 16, no. 23, p. 11337–11348

Considering the DySc₂N@C₈₀ system as a prototype for Single Ion Magnets (SIMs) based on endohedral fullerenes, we present methodological advances and state-of-the art computations analysing the electronic structure and its relationship with the magnetic properties due to the Dy(III) ion. The results of the quantum chemical calculations are quantitatively decrypted in the framework of ligand...