Spins in cages: experimental and theoretical insights into endohedral metal­lofullerenes’ molecular magnetism

Abstract:

In this talk, I will discuss recent advances in molecular magnetism research involving metallofullerenes and show how theoretical methods help assess and rationalize physical properties. In these systems, inside fullerene cages, some traditional and non-traditional atomic interactions can be realized, like single-electron Ln−Ln bonds or Ln−X−Ln clusters with different geometries [1–3]. Such systems often possess unique and occasionally record-breaking properties, while the complexity of chemical composition makes them challenging objects for common theoretical means. Nonetheless, modern theoretical frameworks from DFT to the ab initio level may help rationalize experimental outcomes in detail. I will present these advanced computational strategies that can be quite useful in describing not only Ln-based molecular but also continuous systems.

[1] Fupin Liu et al., Nat. Commun. 10, 571 (2019)
[2] Fupin Liu et al., Acc. Chem. Res. 52, 2981 (2019)
[3] Wei Yang et al., Adv.Sci. 6, 1901352 (2019)

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