▎ 摘　　要

The reaction between a graphene sheet and an incident hydrogen atom was clarified through a classical molecular dynamics simulation based on the modified Brenner's reactive empirical bond order potential under the NVE condition, in which the number of particles (N), volume (V), and total energy (E) are conserved. The energy dependence of three types of reaction (i.e., adsorption, reflection, and penetration) for the oblique injection of a hydrogen atom into a graphene sheet was investigated. The reaction depends on the energy and two angular parameters, namely, the polar angle theta and the azimuthal angle phi of the incident hydrogen atom. The reflection and adsorption rates were found to strongly depend on theta. This dependence is caused by the three-dimensional structure of small potential barriers that cover adsorption sites (i.e., a local minimum point of the potential energy). The theta dependence of the penetration rates was observed. The penetration rates are proportional to cos(2)theta. The phi dependence of the penetration rates was also observed when h is large. (C) 2011 American Institute of Physics. [doi:10.1063/1.3651394]