%0 Journal Article
%T Stabilization Mechanism of ZnO nanoparticles by Fe doping
%A Jianping Xiao
%A Agnieszka Kuc
%A Thomas Frauenheim
%A Thomas Heine
%J Physics
%D 2014
%I arXiv
%R 10.1103/PhysRevLett.112.106102
%X Surprisingly low solubility and toxicity of Fe-doped ZnO nanoparticles is elucidated on the basis of first-principles calculations. Various ZnO surfaces that could be present in nanoparticles are subject to substitutional Fe doping. We show that Fe stabilizes polar instable surfaces, while non-polar surfaces, namely (1010) and (1120), remain intact. Polar surfaces can be stabilized indirectly through Fe2+-Fe3+ pair assisted charge transfer, what reduces surface polarity and therefore, the solubility in polar solvents.
%U http://arxiv.org/abs/1401.7180v1