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Fe‐Doped ZnO Nanoparticles: The Oxidation Number and Local Charge on Iron, Studied by 57 Fe Mößbauer Spectroscopy and DFT Calculations
Author(s) -
Xiao Jianping,
Kuc Agnieszka,
Pokhrel Suman,
Mädler Lutz,
Pöttgen Rainer,
Winter Florian,
Frauenheim Thomas,
Heine Thomas
Publication year - 2013
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201204308
Subject(s) - dopant , doping , redistribution (election) , spectroscopy , materials science , quadrupole , analytical chemistry (journal) , quadrupole splitting , crystal (programming language) , crystallography , mössbauer spectroscopy , x ray spectroscopy , chemistry , atomic physics , physics , programming language , optoelectronics , quantum mechanics , chromatography , politics , political science , computer science , law
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).