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

Abstract : The distribution of electrons in the 4f orbitals of lanthanide ions is often assigned a crucial role in the design of single-molecule magnets (SMMs), which maintain a magnetization in zero external field. Optimal spatial complementarity between the 4f-electron density (4f-ED) and the ligand field is key to maximizing magnetic anisotropy-an important factor in the ability of lanthanide complexes to display SMM behaviour. Here, we have experimentally determined the ED distribution in two dysprosium molecular complexes by interpreting high-resolution synchrotron X-ray diffraction with a multipole model. The ground-state 4f-ED is indeed found to be an oblate ellipsoid-as is often deduced from a simplified Sievers model that assumes a pure |±15/2> ground-state doublet for the lanthanide ion. The large equatorial
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https://hal.univ-lorraine.fr/hal-02488685
Contributor : Alessandro Genoni <>
Submitted on : Thursday, May 28, 2020 - 5:26:30 PM
Last modification on : Friday, May 29, 2020 - 10:53:07 AM

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Chen Gao, Alessandro Genoni, Song Gao, Shangda Jiang, Alessandro Soncini, et al.. Observation of the asphericity of 4f-electron density and its relation to the magnetic anisotropy axis in single-molecule magnets. Nature Chemistry, Nature Publishing Group, 2020, 12 (2), pp.213-219. ⟨10.1038/s41557-019-0387-6⟩. ⟨hal-02488685⟩

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