Commun. Comput. Phys.,
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Volume 4.

Molecular Dynamics Simulation of Bombardment of Hydrogen Atoms on Graphite Surface

A. Ito 1*, H. Nakamura 2

1 Department of Physics, Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602, Japan.
2 Department of Simulation Science, National Institute for Fusion Science, 322-6 Oroshi-cho, Toki 509-5292, Japan.

Received 1 November 2007; Accepted (in revised version) 10 March 2008
Available online 17 April 2008


The new potential model of interlayer intermolecular interaction was proposed to represent ``ABAB'' stacking of graphite. The bombardment of hydrogen atoms on the graphite surface was investigated using molecular dynamics simulation. Before the first graphene from the surface side was broken, the hydrogen atoms caused the following processes. In the case of the incident energy of 5~eV, many hydrogen atoms were adsorbed on the front of the first graphite. In the case of the incident energy of 15~eV, almost all hydrogen atoms were reflected by the first graphene. In the case of the incident energy of 30~eV, the hydrogen atoms were adsorbed between the first and second graphenes. The radial distribution function and the animation of the MD simulation demonstrated that the graphenes were peeled off one by one, which is called graphite peeling. One $\mathrm{C}_2\mathrm{H}_2$ was generated in such chemical sputtering. But the other yielded molecules often had chain structures terminated by the hydrogen atoms. The erosion yield increased linearly with time.

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PACS: 52.55.Rk, 52.65.Yy, 52.77.Bn, 81.05.Uw, 83.10.Mj
Key words: Plasma surface interaction, chemical sputtering, graphite, graphene, hydrogen atom.

*Corresponding author.
Email: (A. Ito), (H. Nakamura)

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