Figure 4
From: Unravelling the origin of the giant Zn deficiency in wurtzite type ZnO nanoparticles
Schematic representation of the ZnO slab used to estimate from DFT calculations the energy formation of Zn and O vacancies.
(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).
