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Densités électroniques et densités de spin de matériaux magnétiques moléculaires

Abstract : We have studied the electron density of molecular magnetic materials, either purely organic (nitronyle-nitroxyde radicals) or heavy atom complexes (Y and Gd, semiquinone radical). Using the topological analysis obtained by high resolution X-rays diffraction, we characterised the intra and intermolecular interactions involved in the control of the macroscopic properties. For the nitronyle-nitroxyde radicals, we have demonstrated the close relationship between the electron density distributions and the magnetic properties. For the heavy atom complexes, the electron and spin densities (obtained by polarised neutron diffraction) completed by ab initio calculations allow a precise description of the semiquinone and hydrotrispyrazolylborate ligands and the determination of the charges and spin transfers, which are fundamental in the understanding of the exchange mechanisms. A fundamental problem on the calculation of the atomic form factors, pointed out on the gadolinium complex, is discussed.
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http://docnum.univ-lorraine.fr/prive/SCD_T_2003_0188_CLAISER.pdf
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Submitted on : Thursday, March 29, 2018 - 10:45:27 AM
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Nicolas Claiser. Densités électroniques et densités de spin de matériaux magnétiques moléculaires. Autre [cond-mat.other]. Université Henri Poincaré - Nancy 1, 2003. Français. ⟨NNT : 2003NAN10188⟩. ⟨tel-01746819⟩

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