Koizumi Kenichi, Boero Mauro, Shigeta Yasuteru, Oshiyama Atsushi
†Department of Applied Physics, The University of Tokyo, Hongo, Tokyo 113-8656, Japan.
‡IPCMS, CNRS, and University of Strasbourg, UMR 7504, F-67034 Strasbourg cedex 2, France.
J Phys Chem Lett. 2013 May 16;4(10):1592-6. doi: 10.1021/jz400666h. Epub 2013 Apr 25.
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.
