Interactions of fast N-2 molecules with palladium surfaces

Autor(en): Schlatholter, T
Vicanek, M
Heiland, W
Stichwörter: AG(111); alkali metals; atom-solid interactions; Chemistry; Chemistry, Physical; computer simulations; construction and use of effective interatomic interactions; DISSOCIATIVE SCATTERING; HYDROGEN; ion-solid interactions; ion-solid interactions, scattering, channelling; low index single crystal surfaces; molecular dynamics; molecule-solid scattering and diffraction elastic; N2; palladium; PD(110); Physics; Physics, Condensed Matter; solid-gas interfaces
Erscheinungsdatum: 1996
Herausgeber: ELSEVIER SCIENCE BV
Journal: SURFACE SCIENCE
Volumen: 352
Startseite: 195
Seitenende: 200
Zusammenfassung: 
Time-of-flight measurements of N-2 and N-2(+) scattered off clean and potassium covered Pd-surfaces indicate a collisional dissociation mechanism for kinetic energies of 250 up to 5000 eV and grazing incidence (5 degrees). Therefore, this system is predestined to be described within the framework of Newton's mechanics. Classical trajectory calculations have been carried out using different types of interaction potentials. It turned out that results from simulations based on pair potentials are not in full agreement with the experimental data, so we performed additional calculations using semi-empirical potential energy surfaces, The importance of dissociation due to rotational and vibrational excitation respectively depends strongly on the initial molecular axis orientation as well as on the crystallographic azimuthal direction.
Beschreibung: 
15th European Conference on Surface Science, LILLE, FRANCE, SEP 04-08, 1995
ISSN: 00396028
DOI: 10.1016/0039-6028(95)01130-7

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