• 文献标题:   Molecular dynamics simulation of sputtering process of hydrogen and graphene sheets
  • 文献类型:   Article, Proceedings Paper
  • 作  者:   NAKAMURA H, ITO A
  • 作者关键词:   grapheme, graphite, hydrocarbon, sputtering, molecular dynamic, brenner potential
  • 出版物名称:   MOLECULAR SIMULATION
  • ISSN:   0892-7022
  • 通讯作者地址:   Natl Inst Fus Sci
  • 被引频次:   15
  • DOI:   10.1080/08927020601078471
  • 出版年:   2007

▎ 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.