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. 2015 Sep 3;5:12914. doi: 10.1038/srep12914

Figure 4. Schematic representation of the ZnO slab used to estimate from DFT calculations the energy formation of Zn and O vacancies.

Figure 4

(a). The distance of a Zn atom from the surface of the slab is represented in the zoom. Evolution of the formation energy of Zn (blue circles) and O (red circles) vacancies versus their distance from the surface of the ZnO slab in oxygen-rich conditions (b). Schematic representation of the core-shell-like model of ZnO nanoparticles illustrating the formation of Zn vacancies at the surface of the nanoparticle (c).