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Ab initio and DFT calculations reveal a very strong ferromagnetic exchange of the order of 200 cm(-1) in an endohedral radical hetero-metallo-fullerene molecule Gd2@C79N. Calculations performed on the anisotropic Dy2@C79N molecule reveal that very strong Dy-radical exchange not only quenches the QTM effects but also immensely enhances the barrier height for magnetization reversal.

chemical communications

Record high magnetic exchange and magnetization blockade in Ln<sub>2</sub>@C<sub>79</sub>N (Ln = Gd(<scp>iii</scp>) and Dy(<scp>iii</scp>)) molecules: a theoretical perspective

Record high magnetic exchange and magnetization blockade in Ln2@C79N (Ln = Gd(iii) and Dy(iii)) molecules: a theoretical perspective

Record high magnetic exchange and magnetization blockade in Ln₂@C₇₉N (Ln = Gd(iii) and Dy(iii)) molecules: a theoretical perspective