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He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential
Martinez-Casado, R., Mallia, G., Usvyat, Denis, Maschio, L., Casassa, S., Schütz, Martin 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), pp. 14750-14757.Date of publication of this fulltext: 01 Aug 2016 07:20
Article
DOI to cite this document: 10.5283/epub.34177
Abstract
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–Schrödinger 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 ...
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–Schrödinger 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.
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Details
| Item type | Article | ||||
| Journal or Publication Title | Physical Chemistry, Chemical Physics | ||||
| Publisher: | Royal Society of Chemistry | ||||
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| Number of Issue or Book Chapter: | 13 | ||||
| Page Range: | pp. 14750-14757 | ||||
| Date | 2011 | ||||
| Institutions | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick | ||||
| Identification Number |
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| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-341774 | ||||
| Item ID | 34177 |
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