Adsorption of single Cu atoms at differently stabilized polar ZnO surfaces: An ab initio study
✍ Scribed by Ilka Hegemann; Andreas Schwaebe; Karin Fink
- Book ID
- 102304914
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 198 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
In this study, the adsorption of a single Cu atom on the polar ZnO(0001) and ZnO(000) surfaces was investigated by means of highly accurate wave function based ab initio methods. Different modifications of the polar surfaces were investigated: unstabilized surfaces, surfaces with hydrogen and OH overlayers, and defectious surfaces. Cu is strongly bound at the unstabilized surfaces by a charge transfer mechanism which induces a stabilization of the surface. At regular adsorption sites of stabilized surfaces the binding energies are much smaller. At oxygen defects, the Cu electron is transferred to the defect and a Cu^+^ ion sits on top of the defect. At the Zn terminated surface the Cu moves into the Zn defects. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008