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Magnetic ligands in the $Pt_2(dta)_4I$ compound

Marie-Bernadette Lepetit·Vincent Robert
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Abstract

We report a reinterpretation of the electronic structure of the $(Pt)_2I(dta)_4$ compound, based on {\em ab initio} embedded fragment calculations. Our major results are the following. First, the usually assumed electronic intra-dimer charge ordering is unrealistic. Second, the $(dta)$ ligands take part actively in the magnetic properties of the system. The proposed electronic structure is favorably confronted to experimental data. In particular, the unexplained $3:1$ $Pt^{2+}/Pt^{3+}$ abundances ratio of the XPS spectra is rationalized.

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Marie-Bernadette Lepetit, Vincent Robert. 2003-12-15. Magnetic ligands in the $Pt_2(dta)_4I$ compound. https://arxiv.org/abs/cond-mat/0312374

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