Surface structure of (10(-)10) and (11(-)20) surfaces of ZnO with density functional theory and atomistic simulation.

@article{Cooke2006SurfaceSO,
  title={Surface structure of (10(-)10) and (11(-)20) surfaces of ZnO with density functional theory and atomistic simulation.},
  author={D. J. Cooke and Arnaud Marmier and Stephen C. Parker},
  journal={The journal of physical chemistry. B},
  year={2006},
  volume={110 15},
  pages={7985-91}
}
We have calculated the stability of two of the low-index surfaces known to dominate the morphology of ZnO as a function of stoichiometry. These two surfaces are (10(-)10) and (11(-)20). In each case, two terminations only are stable for a significant range of oxygen and hydrogen chemical potential: the pure stoichiometric surface and a surface covered in a monolayer of water. The mode by which the water adsorbs is however different for the two surfaces considered. On the (10(-)10) surface the… CONTINUE READING