Stabilization of Polar ZnO Surfaces: Validating Microscopic Models by Using CO as a Probe Molecule

V. Staemmler, K. Fink, B. Meyer, D. Marx, M. Kunat, S. Gil Girol, U. Burghaus, and Ch. Wöll
Phys. Rev. Lett. 90, 106102 – Published 12 March 2003

Abstract

The determination of the structure of inhomogeneous metal-oxide surfaces represents a formidable task. With the present study, we demonstrate that using the binding energy of a probe molecule, CO, is a reliable tool to validate structural models for such complex surfaces. Combining several types of first-principles calculations with advanced molecular beam methods, we are able to provide conclusive evidence that the polar O-terminated surface of ZnO is either reconstructed or hydrogen covered. This finding has important consequences for the ongoing discussion regarding the stabilization mechanism of the electrostatically unstable (“Tasker type 3”) polar ZnO surfaces.

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  • Received 7 August 2002

DOI:https://doi.org/10.1103/PhysRevLett.90.106102

©2003 American Physical Society

Authors & Affiliations

V. Staemmler, K. Fink, B. Meyer, and D. Marx

  • Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany

M. Kunat, S. Gil Girol, U. Burghaus, and Ch. Wöll

  • Lehrstuhl für Physikalische Chemie I, Ruhr-Universität Bochum, 44780 Bochum, Germany

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Issue

Vol. 90, Iss. 10 — 14 March 2003

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