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首页> 外文期刊>Plasma and Fusion Research >Molecular Dynamics Simulation of the Incident Angle Dependence of Reactions between Graphene and Hydrogen Atom
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Molecular Dynamics Simulation of the Incident Angle Dependence of Reactions between Graphene and Hydrogen Atom

机译：石墨烯与氢原子反应的入射角依赖性的分子动力学模拟

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摘要

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.
机译：通过在NVE条件下经典的分子动力学模拟定性地获得了石墨烯与氢原子之间反应的入射角依赖性，其中守恒了粒子数（N），体积（V）和总能量（E），且修正的布伦纳反应性经验键序势。化学反应取决于两个参数，即入射氢的极角θ和方位角φ。仿真结果表明，反应速率强烈依赖于极角θ。反射率随θ的增加而增加，吸附率也取决于θ。 θ依赖性是覆盖吸附位点的小势垒的三维结构的结果。对于较大的θ，穿透率还取决于φ。

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