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

Abstract

Incident angle dependence of reactions between graphene and hydrogen atomsare obtained qualitatively by classical molecular dynamics simulation under theNVE condition with modified Brenner reactive empirical bond order (REBO)potential. Chemical reaction depends on two parameters, i.e., polar angle$\theta$ and azimuthal angle $\phi$ of the incident hydrogen. From thesimulation results, it is found that the reaction rates strongly depend onpolar angle $\theta$. Reflection rate becomes larger with increasing $\theta$,and the $\theta$ dependence of adsorption rate is also found. The $\theta$dependence is caused by three dimensional structure of the small potentialbarrier which covers adsorption sites. $\phi$ dependence of penetration rate isalso found for large $\theta$.