[Table of Contents]

Plasma and Fusion Research

Volume 5, S2076 (2010)

Regular Articles

Molecular Dynamics Simulation of the Incident Angle Dependence of Reactions between Graphene and Hydrogen Atom
Seiki SAITO1), Atsushi M. ITO2) and Hiroaki NAKAMURA1,2)
Department of Energy Engineering and Science, Graduate school of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603, Japan
National Institute for Fusion Science,322-6 Oroshi-cho, Toki 509-5292, Japan
(Received 9 December 2009 / Accepted 9 March 2010 / Published 10 December 2010)


The incident angle dependence of reactions between graphene and hydrogen atoms is obtained qualitatively by a classical molecular dynamics simulation under the NVE condition, in which the number of particles (N), volume (V), and total energy (E) are conserved, with a modified Brenner's reactive empirical bond-order potential. The chemical reactions depend on two parameters, the polar angle θ and azimuthal angle φ of the incident hydrogen. The simulation results showed that the reaction rates depend strongly on polar angle θ. The reflection rate increase with increasing θ, and the adsorption rate also depends on θ. The θ dependence is the result of the three-dimensional structure of a small potential barrier covering adsorption sites. The penetration rate also depends on φ for large θ.


incident angle dependence, molecular dynamics simulation, graphene, hydrogen, carbon, plasma wall interaction, Brenner potential, sputtering, divertor plate

DOI: 10.1585/pfr.5.S2076


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  • [2] D. W. Brenner et al., J. Phys. : Condens. Matter 14, 783 (2002).
  • [3] A. Ito and H. Nakamura, Commun. Comput. Phys. 4, 592 (2008).
  • [4] M. Suzuki, J. Math. Phys. 26, 601 (1985).

This paper may be cited as follows:

Seiki SAITO, Atsushi M. ITO and Hiroaki NAKAMURA, Plasma Fusion Res. 5, S2076 (2010).