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O: Oberflächenphysik

O 3: Oberfl
ächenreaktionen I

O 3.5: Talk

Monday, March 24, 2003, 12:15–12:30, HSZ/02

Simulation of the laser induced desorption of NO from NiO(100) — •Christian Bach and Axel Groß — Physik-Department T30, Technische Universität München, 85747 Garching

As an example for a DIET process (Desorption Induced by Electronic Transition) we have investigated the laser induced desorption of NO from a NiO(100) surface by performing mixed quantum-classical molecular dynamics simulations, based on ab initio potential energy surfaces for the ground state and one charge transfer state. We analyze in particular the desorption probability as well as the momentum and rotational state distribution of the desorbing molecules.

In order to determine the influence of the various degrees of freedom on the reaction dynamics we have carried out calculations within different dimensionalities. We find that including energy dissipation to the substrate leads to a considerable reduction in the rotational temperature and to a significantly longer residence time of the desorbing molecules whereas the vibrational and lateral motion of the NO molecule have only a negligible effect on the desorption dynamics.