Covalency versus magnetic axiality in Nd molecular magnets: Nd-photoluminescence, strong ligand-field, and unprecedented nephelauxetic effect in fullerenes NdM₂N@C₈₀ (M = Sc, Lu, Y).

ABSTRACT: Nd-based nitride clusterfullerenes NdM₂N@C₈₀ with rare-earth metals of different sizes (M = Sc, Y, Lu) were synthesized to elucidate the influence of the cluster composition, shape and internal strain on the structural and magnetic properties. Single crystal X-ray diffraction revealed a very short Nd-N bond length in NdSc₂N@C₈₀. For Lu and Y analogs, the further shortening of the Nd-N bond and pyramidalization of the NdM₂N cluster are predicted by DFT calculations as a result of the increased cluster size and a strain caused by the limited size of the fullerene cage. The short distance between Nd and nitride ions leads to a very large ligand-field splitting of Nd³⁺ of 1100-1200 cm^-1, while the variation of the NdM

SUBMITTER: Yang W 

PROVIDER: S-EPMC10848757 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature