Quantum dynamic of sticking of a H atom on a graphite surface.
A quantum study of the sticking of a hydrogen atom chemisorbed onto graphite (0001) surface was carried out also including the phonon modes of the system in the collinear scattering approximation. A new model was developed to extract the substrate vibrational modes from density functional theory (DFT) calculation and include them in the total system dynamics. The resulting coupled-channel equations are numerically developed along time using the wave packet methods. The sticking coefficients are calculated for hydrogen atoms incident energies ranging from 0.17 and 1.3 eV for a surface temperature of 10 K and between 0.17 and 0.2 eV for a surface temperature of 150 K. The results are found to be in good agreement with the experimental work.
Morisset
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Laboratoire de Physique des Interactions Ioniques et Moléculaires, CNRS and Université de Provence (UMR 6633), Campus Universitaire de Saint Jérôme, Case 242, 13397 Marseille Cedex 20, France. sabine.morisset@univ-provence.fr
Allouche
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