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Fe-Doped ZnO Nanoparticles: The Oxidation Number and Local Charge on Iron, Studied by 57Fe Mößbauer Spectroscopy and DFT Calculations



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Iron bru: Fe-doped ZnO may contain Fe2+ and Fe3+ species. Whilst Mößbauer spectroscopy can distinguish these sites in pure oxides FeO and Fe2O3, it gives very similar shifts for Fe-doped phases. This result is rationalized by electron redistribution from the dopant site to the crystal matrix. Mößbauer shifts correlate with the local charge on the Fe sites and different dopant sites can be identified by the Mößbauer quadrupole splitting (see figure).