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

Diffraction intensities of a molecular He beam scattered off the clean and water-covered ZnO(1010) surface have been simulated using a new potential model in conjunction with the close-coupling formalism. The effective corrugation functions for the systems He-H2O/ZnO(1010) and He-H2O/ZnO(1010) 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.