Regensburg 2004 – scientific programme
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O: Oberflächenphysik
O 14: Postersitzung (Adsorption an Oberflächen, Epitaxie und Wachstum, Organische Dünnschichten, Oxide und Isolatoren, Phasenübergänge, Rastersondentechniken, Struktur und Dynamik reiner Oberflächen)
O 14.3: Poster
Monday, March 8, 2004, 18:00–21:00, Bereich C
Quantum dynamics of the H2 interaction with metal surfaces — •Arezoo Dianat, Sung Sakong und Axel Groß — Physik-Department T30, Technische Universität München, 85747 Garching, Germany
The adsorption and scattering of H2 on metal surfaces have been studied by high-dimensional quantum dynamical simulations. The potential energy surfaces (PES) of the H2-metal interaction were derived from ab initio total-energy calculations. The open structure of the Pd(110) surface leads to a strongly corrugated and anisotropic PES for H2/Pd(110). This has significant consequences on the interaction dynamics as a function of the angle of incidence and the rotational state. As one of the consequences we predict rotational heating in desorption which has not been observed before in H2 desorption from metal surfaces. In addition, we obtain high intensities in the off-specular and rotationally inelastic diffraction peaks. Furthermore, we will address the adsorption of H2 on Rh(111) where experimentally the opening up of an additional adsorption channel at higher kinetic energies has been predicted [1].
[1] M. Beutl, J. Lesnik, and K.D. Rendulic, Surf. Sci. 429, 71 (1999).