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Keywords:

  • Graphene;
  • graphite;
  • hydrocarbon;
  • sputtering;
  • molecular dynamics;
  • brenner potential;
  • injection;
  • hydrogen;
  • deuterium;
  • tritium

Abstract

We reveal the hydrogen isotope effect of three interactions, i.e, the reflection, the adsorption and the penetration ratios, by classical molecular dynamics simulation with a modified Brenner's reactive empirical bond order (REBO) potential potential. We find that the reflection by π -electron does not depend on the mass of the incident isotope, but the peak of the reflection by nuclear moves to higher side of incident energy. In addition to the reflection, we also find that the adsorption ratio in the positive z side of the graphene becomes larger, as the mass of the incident isotope becomes larger. On the other hand, the adsorption ratio in the negative z side of the graphene becomes smaller. Last, it is found that the penetration ratio hardly depends on the mass of the incident isotope because the graphene potential is not affected by the mass. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)