Regensburg 2004 – wissenschaftliches Programm

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O: Oberflächenphysik

O 31: Oberflächenreaktionen II

O 31.3: Vortrag

Donnerstag, 11. März 2004, 11:45–12:00, H36

Molecular scattering and adsorption at metallic surfaces studied by ab initio molecular dynamics simulations — •Axel Groß — Physik-Department T30, Technische Universität München, 85747 Garching

Molecular dynamics simulations based on density functional theory (DFT) calculations have been performed to study the interaction of simple molecules with metallic surfaces. In the simulations, the surface atoms have been treated dynamically thus allowing a realistic description of the energy transfer from the impinging molecules to the substrate. In particular, we focus on the systems O2/Pt(111) [1] and H2/Pd(100). The energy transfer and dissociation process of O2 which can adsorb both molecularly as well as dissociatively on Pt(111) is analysed in detail. In the simulation of H2 adsorption on metallic surfaces, the substrate atoms are usually kept fixed because of the large mass mismatch between H2 and the metal atoms [2]. This approximation will be critically questioned by examining the influence of the recoil of the metal atoms on the H2 adsorption dynamics.

[1] A. Groß, A. Eichler, J. Hafner, M.J. Mehl, and D.A. Papaconstantopoulos, Surf. Sci. 539, L542 (2003).

[2] A. Groß, Surf. Sci. Rep. 32, 291 (1998).

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