Abstract
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 nonpolar surfaces, namely (101-0) and (112-0), remain intact. Polar surfaces can be stabilized indirectly through Fe2+-Fe3+ pair-assisted charge transfer, which reduces surface polarity and therefore, the solubility in polar solvents.
| Original language | English |
|---|---|
| Article number | 106102 |
| Journal | Physical Review Letters |
| Volume | 112 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - 2014 Mar 10 |
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
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Xiao, J., Kuc, A., Frauenheim, T., & Heine, T. (2014). Stabilization mechanism of ZnO nanoparticles by Fe Doping. Physical Review Letters, 112(10), [106102]. https://doi.org/10.1103/PhysRevLett.112.106102