Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schuetz, M. and Harrison, N. M. (2011) He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (32). pp. 14750-14757. ISSN 1463-9076,
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An efficient model describing the He-atom scattering process is presented. The He-surface interaction potential is calculated from first principles by exploiting second-order Rayleigh-Schrodinger many-body perturbation theory and fitted by using a variety of pairwise interaction potentials. The attractive part of the fitted analytical form has been upscaled to compensate the underestimation of the well depth for this system in the perturbation theory description. The improved potential has been introduced in the close-coupling method to calculate the diffraction pattern. Quantitative agreement between the computed and observed binding energy and diffraction intensities for the He-MgO(100) system is achieved. It is expected that the utility of He scattering for probing dynamical processes at surfaces will be significantly enhanced by this quantitative description.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | HELIUM DIFFRACTION; MGO(001) SURFACE; INELASTIC-SCATTERING; SELECTIVE ADSORPTION; OXIDE SURFACES; GAS ATOMS; CRYSTAL; MGO; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 02 Jul 2020 06:11 |
| Last Modified: | 02 Jul 2020 06:11 |
| URI: | https://pred.uni-regensburg.de/id/eprint/21664 |
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