A density functional  theory study of the Zn, O, O2, and H2O adsorption on the polar ZnO(0001) and ZnO(000-1) surfaces

Jakub Sołtys 1Jacek Piechota 1Stanisław Krukowski 1,2

1. University of Warsaw, Interdisciplinary Centre for Mathematical and Computational Modelling (ICM), Pawinskiego 5a, Warsaw 02-106, Poland
2. Polish Academy of Sciences, Institute of High Pressure Physics (UNIPRESS), Sokolowska 29/37, Warszawa 01-142, Poland


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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Presentation: Poster at 17th International Conference on Crystal Growth and Epitaxy - ICCGE-17, Topical Session 3, by Jacek Piechota
See On-line Journal of 17th International Conference on Crystal Growth and Epitaxy - ICCGE-17

Submitted: 2013-04-05 12:26
Revised:   2013-07-31 22:56
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