Université Toulouse III - Paul Sabatier - Bat. 3R4 - 118 route de Narbonne - 31062 Toulouse Cedex 09 - France

Accueil > Publications > Publications par année > Année 2011

Sticking and desorption of hydrogen on graphite : a comparative study of different models

We study the physisorption of atomic hydrogen on graphitic surfaces with four different quantum mechanical methods : perturbation and effective Hamiltonian theories, close coupling wavepacket, and reduced density matrix propagation methods. Corrugation is included in the modeling of the surface. Sticking is a fast process which is well described by all methods. Sticking probabilities are of the order of a few percent in the collision energy range 0–25 meV, but are enhanced for collision energies close to those of diffraction resonances. Sticking also increases with surface temperature. Desorption is a slow process which involves multiphonon processes. We show, however, how to correct the close coupling wavepacket method to account for such phenomena and obtain correct time constants for initial state decay. Desorption time constants are in the range of 20–50 ps for a surface temperature of 300 K.

Voir en ligne : J. Chem. Phys., 134, 114705 (2011)