An extensive theoretical investigation of adsorption Zn and O atoms, as well as O₂ and H₂O molecules on polar ZnO(0001) and ZnO(0001) surfaces was performed. It was found that Zn atom is weakly bonded in a bridging configuration with the Zn surface atoms to the ZnO(0001) surface at the distance of 2.2 Å. On the opposite side, Zn atom is strongly bonded to the ZnO(0001) surface. On the other hand, it is demonstrated that the O₂ molecule is strongly bonded to the ZnO(0001) surface and is not bound to the ZnO(0001) surface at all. Energetically favorable configurations of single O atoms and H₂O molecule on the ZnO surfaces have also been discussed.

This work has been supported by Polish Ministry of Science and Higher Education within the NanoBiom Project financed under the European Founds for Regional Development (Contract No. POIG 01.01.02-00-008/08).

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