Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene

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• 作者：Kenichi Koizumi ; Mauro Boero ; Yasuteru Shigeta ; Atsushi Oshiyama
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2013
• 出版时间：May 16, 2013
• 年：2013
• 卷：4
• 期：10
• 页码：1592-1596
• 全文大小：304K
• 年卷期：v.4,no.10(May 16, 2013)
• ISSN：1948-7185

文摘

We report first-principles molecular dynamics calculations combined with rare events sampling techniques that clarify atom-scale mechanisms of oxygen plasma etching of graphene. The obtained reaction pathways and associated free-energy landscapes show that the etching proceeds near vacancies via a two-step mechanism, formation of precursor lactone structures and the subsequent exclusive CO₂ desorption. We find that atomic oxygen among the plasma components is most efficient for etching, providing a guidline in tuning the plasma conditions.

Keywords:

graphene; etching; oxygen; first-principles simulations; reactive dynamics; free energy