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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.

SUBMITTER: Wang J

PROVIDER: S-EPMC9066650 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature

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Magnetic coupling induced by the interaction between endohedral metal borofullerenes.

Wang Jia J Liu Xuhui X Zhang Wanyi W Wang Chunxu C Qin Zhengkun Z

RSC advances 20220401 21

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 monomer ...[more]

PMID: 35520144

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