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

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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.
7 pages, 1 figure

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Strongly Correlated Electrons

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http://salesiana.dossiersoluciones.com/handle/123456789/22935

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0312374
 http://arxiv.org/abs/cond-mat/0312374

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arXiv