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.
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21 March 2011
Research Article|
March 18 2011
Sticking and desorption of hydrogen on graphite: A comparative study of different models
Bruno Lepetit;
Bruno Lepetit
a)
1Laboratoire Collisions Agrégats Réactivité, IRSAMC,
Université de Toulouse
, UPS, F-31062 Toulouse, France
2
CNRS
, UMR 5589, F-31062 Toulouse, France
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Didier Lemoine;
Didier Lemoine
b)
1Laboratoire Collisions Agrégats Réactivité, IRSAMC,
Université de Toulouse
, UPS, F-31062 Toulouse, France
2
CNRS
, UMR 5589, F-31062 Toulouse, France
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Zuleika Medina;
Zuleika Medina
c)
3Department of Chemistry,
Unviversity of Puerto Rico at Cayey
, 205 Ave. Anonio R. Barcelo, Cayey, Puerto Rico 00736-9997, USA
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Bret Jackson
Bret Jackson
d)
4Department of Chemistry,
University of Massachusetts
, Amherst, Massachusetts, 01003 USA
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a)
Author to whom correspondence should be addressed. Electronic mail: [email protected].
b)
Electronic mail: [email protected].
c)
Electronic mail: [email protected].
d)
Electronic mail: [email protected].
J. Chem. Phys. 134, 114705 (2011)
Article history
Received:
January 21 2011
Accepted:
February 23 2011
Citation
Bruno Lepetit, Didier Lemoine, Zuleika Medina, Bret Jackson; Sticking and desorption of hydrogen on graphite: A comparative study of different models. J. Chem. Phys. 21 March 2011; 134 (11): 114705. https://doi.org/10.1063/1.3565446
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