Magnetic coupling induced by the interaction between endohedral metal borofullerenes

Abstract

Superatom-assembled materials have highly tunable magnetic and electronic properties and parameters of clusters. Here, eight superatom dimers composed of two U@B₄₀ motifs have been studied by the density functional theory. Calculation results show that U@B₄₀ dimers exhibit spin antiferromagnetic coupling, spin ferromagnetic coupling and nonmagnetic, that is, the magnetic coupling is induced by the interaction between the U@B₄₀ superatoms. In addition, the monomers in U@B₄₀ dimers still retain the superatomic orbitals, and some of the super atomic orbitals disappear due to the interaction between monomers. The assembly based on U@B₄₀ induced a decrease in the energy gap. This study provides a basis for a deep understanding of controlling the cluster-assembled materials for tailoring their functionalities.