Direkt zum Inhalt

Martinez-Casado, R. ; Mallia, G. ; Usvyat, Denis ; Maschio, L. ; Casassa, S. ; Schütz, Martin ; Harrison, N. M.

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 und 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), S. 14750-14757.

Veröffentlichungsdatum dieses Volltextes: 01 Aug 2016 07:20
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.34177


Zusammenfassung

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.



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Chemistry, Chemical Physics
Verlag:Royal Society of Chemistry
Nummer des Zeitschriftenheftes oder des Kapitels:13
Seitenbereich:S. 14750-14757
Datum2011
InstitutionenChemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identifikationsnummer
WertTyp
10.1039/C1CP21212EDOI
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-341774
Dokumenten-ID34177

Bibliographische Daten exportieren

Nur für Besitzer und Autoren: Kontrollseite des Eintrags

nach oben