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 (DF...

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Bibliographic Details
Published in:The Journal of chemical physics 2008-07, Vol.129 (2), p.024509-024509-8
Main Authors: Morisset, S., Allouche, A.
Format: Article
Language:English
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2952685