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Adsorption Of Single Cu Atoms At Differently Stabilized Polar ZnO Surfaces: An Ab Initio Study

Ilka Hegemann, Andreas Schwaebe, K. Fink
Published 2008 · Chemistry, Computer Science, Medicine

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In this study, the adsorption of a single Cu atom on the polar ZnO(0001) and ZnO(000$\overline{1}$) 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
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