Quantum modelling of hydrogen chemisorption on graphene and graphite
Résumé
The chemisorption of hydrogen on graphene or graphite is studied within a quantum formalism involving
a subsystem coupled to a phonon bath. The subsystem includes the hydrogen atom approaching
the surface perpendicularly right on top of a carbon atom which puckers out of the surface. The
bath includes the acoustic and optical phonon modes vibrating perpendicularly to the surface. Couplings
between subsystem and bath are obtained with a periodic density functional theory calculation.
Trapping probabilities are obtained as a function of the hydrogen atom kinetic energy. These results
are discussed in the light of the experimental hydrogenation studies performed on graphite by Zecho
et al. [J. Chem. Phys. 117, 8486 (2002)] and on graphene by Haberer et al. [Adv. Mater. 23, 4497
(2011)].
Domaines
Physique Quantique [quant-ph]Origine | Fichiers éditeurs autorisés sur une archive ouverte |
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