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He atom scattering from ZnO surfaces: Calculation of diffraction peak intensities using the close-coupling approach

AuthorsMartínez Casado, R. ; Miret-Artés, Salvador ; Meyer, B.; Traeger, F.; Wöll, Ch.
Issue Date2010
PublisherInstitute of Physics Publishing
CitationJournal of Physics Condensed Matter 22 (2010)
AbstractDiffraction intensities of a molecular He beam scattered off the clean and water-covered ZnO(10 1̄0) surface have been simulated using a new potential model in conjunction with the close-coupling formalism. The effective corrugation functions for the systems He-ZnO(10 l̄0) and He-H 2O/ZnO(10 1̄0) have been obtained from density functional theory calculations within the Esbjerg-Nørskov approximation. Using these data a potential model is constructed consisting of a corrugated Morse potential at small He-surface distances and a semiempiric attractive part at larger distances. The diffraction patterns obtained from close-coupling calculations agree with the experimental data within about 10%, which opens the possibility to simulate He diffraction from surfaces of any structural complexity and to verify surface and adsorbate structures proposed theoretically by employing this kind of analysis. © 2010 IOP Publishing Ltd.
Identifiersdoi: 10.1088/0953-8984/22/30/304011
issn: 0953-8984
Appears in Collections:(CFMAC-IFF) Artículos
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