Molecular Dynamics Simulation of the Incident Angle Dependence of Reactions between Graphene and Hydrogen Atom

Abstract

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.