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Surprisingly low solubility and toxicity of Fe-doped ZnO nanoparticles iselucidated on the basis of first-principles calculations. Various ZnO surfacesthat 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 stabilizedindirectly through Fe2+-Fe3+ pair assisted charge transfer, what reducessurface polarity and therefore, the solubility in polar solvents.

Stabilization Mechanism of ZnO nanoparticles by Fe doping