title: Fe-doped ZnO nanoparticles: the oxidation number and local charge on iron, studied by 57Fe Mößbauer spectroscopy and DFT calculations.
abstract: Iron bru: Fe-doped ZnO may contain Fe(2+) and Fe(3+) species. Whilst Mößbauer spectroscopy can distinguish these sites in pure oxides FeO and Fe(2)O(3), 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).
authors: School of Engineering and Science, Jacobs University Bremen, 28759 Bremen, Germany.
authors: Jianping
authors: J
authors: Xiao
authors: Agnieszka
authors: A
authors: Kuc
authors: Suman
authors: S
authors: Pokhrel
authors: Lutz
authors: L
authors: Mädler
authors: Rainer
authors: R
authors: Pöttgen
authors: Florian
authors: F
authors: Winter
authors: Thomas
authors: T
authors: Frauenheim
authors: Thomas
authors: T
authors: Heine
mesh_terms: D007501:Iron / Q000737:chemistry*; D008956:Models, Chemical; D053758:Nanoparticles / Q000737:chemistry*; D010084:Oxidation-Reduction; D015204:Spectroscopy, Mossbauer / Q000379:methods*; D015034:Zinc Oxide / Q000737:chemistry*
chemical_list: D007501:Iron; D015034:Zinc Oxide