The sticking of one hydrogen atom chemisorbed on the (0001) graphite surface is investigated using a mixed classical-quantum method. The phonon modes of the system in the collinear scattering approach are included in the dynamics calculations. The vibrational degrees of freedom of the surface (phonons) are treated classically, while the H-surface motion is treated using a one-dimensional quantum wave packet propagation method. The sticking probabilities are calculated and the individual contributions of the phonon bands to the collision dynamics are analyzed for surface temperatures of 10, 150, and 300 K and hydrogen kinetic energies ranging from 0.13 to 1.08 eV. An analytical form of the sticking probability as a function of the surface temperature is also proposed.
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28 July 2010
Research Article|
July 28 2010
Study of the sticking of a hydrogen atom on a graphite surface using a mixed classical-quantum dynamics method
J. Chem. Phys. 133, 044508 (2010)
Article history
Received:
May 18 2010
Accepted:
June 21 2010
Citation
S. MorissetY. FerroA. Allouche; Study of the sticking of a hydrogen atom on a graphite surface using a mixed classical-quantum dynamics method. J. Chem. Phys. 28 July 2010; 133 (4): 044508. https://doi.org/10.1063/1.3463001
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