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

Abstract

Diffraction intensities of a molecular He beam scattered off the clean and water-covered surface have been simulated using a new potential model in conjunction with theclose-coupling formalism. The effective corrugation functions for the systems He– and He– have been obtained from density functional theory calculations within the Esbjerg–Nørskovapproximation. Using these data a potential model is constructed consisting of a corrugatedMorse potential at small He–surface distances and a semiempiric attractive part at largerdistances. The diffraction patterns obtained from close-coupling calculations agree with theexperimental data within about 10%, which opens the possibility to simulate Hediffraction from surfaces of any structural complexity and to verify surface andadsorbate structures proposed theoretically by employing this kind of analysis.