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Research Paper in Nature Chemistry from the Overgaard group

Title: Observation of the asphericity of 4f-electron density and its relation to the magnetic anisotropy axis in single-molecule magnets

2019.12.17 | Marianne Sommer


For the first time, single-crystal synchrotron X-ray diffraction has been used to determine the charge density of functional lanthanide-based single molecule magnets. The resulting valence electronic density has been used to verify the predicted overall oblate character for the central dysprosium ion, while the exact behavior allowed a quantitative determination of the wavefunction composition, shown to be far less pure than predicted by high-level relativistic theoretical calculations.


Chen Gao, Alessandro Genoni, Song Gao, Shangda Jiang, Alessandro Soncini and Jacob Overgaard

Link to paper

Department of Chemistry, Staff, Public / media