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Doped Nanoparticles: Evidence for Fe 2+ in Wurtzite Coordination: Iron Doping Stabilizes ZnO Nanoparticles (Small 20/2011)
Author(s) -
Xiao Jianping,
Kuc Agnieszka,
Pokhrel Suman,
Schowalter Marco,
Parlapalli Satyam,
Rosenauer Andreas,
Frauenheim Thomas,
Mädler Lutz,
Pettersson Lars G. M.,
Heine Thomas
Publication year - 2011
Publication title -
small
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.785
H-Index - 236
eISSN - 1613-6829
pISSN - 1613-6810
DOI - 10.1002/smll.201190075
Subject(s) - wurtzite crystal structure , nanoparticle , materials science , doping , transmission electron microscopy , zinc , ion , crystallography , analytical chemistry (journal) , nanotechnology , inorganic chemistry , chemistry , metallurgy , optoelectronics , organic chemistry , chromatography
Zinc oxide nanoparticles can be stabilized by substitutional addition of iron, where up to 10% Fe 2+ replace Zn 2+ ions. The picture shows the transmission electron microscope image of a Fe‐doped ZnO nanoparticle, decorated with the representation of the atomic positions of a computer simulation (Fe: yellow, Zn: blue, O: red). The samples have been characterized by TEM, PXRD, and ISEELS, and detailed density functional calculations confirm experimental observations: Fe ions stabilize the structure, the structural characteristics of the Fe‐doped ZnO nanoparticles remain essentially unchanged, and comparison of experimental and simulated core‐shell spectroscopy data exclude significant amounts of Fe 3+ in the samples.