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Superatom-assembled materials have highly tunable magnetic and electronic properties and parameters of clusters. Here, eight superatom dimers composed of two U@B 40 motifs have been studied by the density functional theory. Calculation results show that U@B 40 dimers exhibit spin antiferromagnetic coupling, spin ferromagnetic coupling and nonmagnetic, that is, the magnetic coupling is induced by the interaction between the U@B 40 superatoms. In addition, the monomers in U@B 40 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@B 40 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.

Magnetic coupling induced by the interaction between endohedral metal borofullerenes