Molecular Dynamics Simulation of the Chemical Interaction between Hydrogen Atom and Graphene

Abstract

We report the chemical interaction between a single hydrogen atom and graphene via a classical molecular dynamics simulation using a modified Brenner empirical bond order potential. Three interactions, that is, adsorption, reflection, and penetration, are observed in our simulation. The rates of the interactions depend on the incident energy of the hydrogen atom and the graphene temperature. This dependence can be explained by the following mechanisms: (1) The hydrogen atom experiences a repulsive force due to π electrons. (2) The graphene adsorbs the hydrogen atom and transforms its structure to an “overhang” configuration such as the sp³ state. (3) The expansion of the six-membered ring causes the loss of the kinetic energy of the hydrogen atom during penetration.