Molecular Dynamics Simulation of Sputtering Process of Hydrogen and Graphene Sheets

TL;DR

This study uses molecular dynamics simulations to investigate how hydrogen impacts graphene sheets, revealing that momentum transfer, not covalent bond breaking, primarily causes structural destruction and leads to hydrocarbon fragment formation.

Contribution

Introduces a realistic simulation model with modified Brenner's REBO potential to analyze hydrogen-graphene interactions, emphasizing momentum transfer over covalent bond breaking.

Findings

Graphene destruction is mainly caused by momentum transfer from hydrogen.

Fragments form chain-shaped hydrocarbon molecules.

Covalent bond breaking is not the primary destruction mechanism.

Abstract

To clarify the yielding mechanism of small hydrocarbon molecules in chemical sputtering between hydrogen and graphene sheets, we made classical molecular dynamics simulation with modified Brenner's REBO potential which we proposed to deal with chemical reaction. As the simulation model, we prepared more realistic physical system, which is composed of 160 incident hydrogen atoms and ten graphene multilayers, than our previous model. From the present work, we found the following fact: breaking the covalent bonds between carbon atoms by hydrogen does not play an important role during destruction process of graphene structure, but momentum transfer from incident hydrogen to graphene causes to destroy graphene structure. Moreover, it is found that almost all fragments of graphene sheets form chain-shaped molecules, and that yielded hydrocarbon molecules are composed of carbon chain and single hydrogen-atom.