Molecular dynamics simulation of hydrogen isotope injection into graphene

Details Molecular dynamics simulation of hydrogen isotope injection into graphene Molecular dynamics simulation of hydrogen isotope injection into graphene

2007-05-22

arxiv.org/abs/0705.3130v1

Physics

Condensed Matter

Materials Science

11th International Workshop on Plasma Edge Theory in Fusion Devices, (11th PET, 23-25 May 2007, Takayama, Japan)

Scientific paper

We reveal the hydrogen isotope effect of three chemical reactions, i.e, the reflection, the absorption 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 pi-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 absorption 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 absorption ratio in the negative z side of the graphene becomes smaller. Last, it is found that the penetration ratio does not depend on the mass of the incident isotope because the graphene potential is not affected by the mass.

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