Abstract

Diffraction intensities of a molecular He beam scattered off the clean and water-covered ZnO(10¯10) 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¯10) and He–H2O/ZnO(10¯10) 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.

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