Journal article

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

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

Nature Chemistry | NATURE PUBLISHING GROUP | Published : 2020

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, which maintain magnetization in zero external field. Optimal spatial complementarity between the 4f-electron density and the ligand field is key to maximizing magnetic anisotropy, which is an important factor in the ability of lanthanide complexes to display single-molecule magnet behaviour. Here we have experimentally determined the electron density distribution in two dysprosium molecular complexes by interpreting high-resolution synchrotron X-ray diffraction with a multipole model. The ground-state 4f-electron density is found to be an oblate ellip..

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University of Melbourne Researchers