Magnetic ligands in the $P{t}_2(dta{)}_{4}I$ compound

Abstract

We report a reinterpretation of the electronic structure of the $(Pt{)}_{2}I(dta{)}_4$ 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 $3:1$ $P{t}^{2+}/P{t}^{3+}$ abundances ratio of the XPS spectra is rationalized.

7 pages, 1 figure