▎ 摘 要
To clarify the yielding mechanism of small hydrocarbon molecules in chemical sputtering between hydrogen and graphene sheets, we made a classical molecular dynamics simulation with modified Brenner's REBO potential, which we proposed to deal with chemical reaction. As the simulation model, we prepared a 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 the destruction process of grapheme structure, but momentum transfer from incident hydrogen to graphene causes it 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.