Molecular dynamics simulation of hydrogen isotope injection into graphene

TL;DR

This study uses molecular dynamics simulations to investigate how hydrogen isotopes interact with graphene, revealing isotope effects on reflection, absorption, and penetration ratios, with implications for material behavior.

Contribution

It introduces a detailed simulation analysis of hydrogen isotope effects on graphene interactions, highlighting mass-dependent and independent behaviors.

Findings

Reflection by pi-electrons is mass-independent but shifts with energy.

Absorption ratios vary with isotope mass on different graphene sides.

Penetration ratio is unaffected by isotope mass.

Abstract

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.