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Updated: May 1, 2026

Fabrication of Gate-tunable Graphene Devices for Scanning Tunneling Microscopy Studies with Coulomb Impurities
Published on: July 24, 2015
Quantum modelling of hydrogen chemisorption on graphene and graphite
František Karlický1, Bruno Lepetit2, Didier Lemoine2
1Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacký University, Tř. 17. listopadu 12, 771 46 Olomouc, Czech Republic.
Abstract:
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)].
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