Ab initio calculations on etching of graphite and diamond surfaces by atomic hydrogen

C. Kanai, K. Watanabe, Yuji Takakuwa

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32 Citations (Scopus)


Etching of graphite and hydrogenated diamond C(100) 2 × 1 surfaces by irradiating atomic hydrogen, which is one of the key reactions to promote epitaxial diamond growth by chemical vapor deposition, has been investigated by ab initio pseudopotential calculations. We demonstrate the reaction pathways and determine the activation energies for breaking C-C bonds on the surfaces by irradiating hydrogen atoms. The activation energy for C-C bond breaking on graphite is found to be only one-half of that on the hydrogenated diamond surface. This indicates that graphite, which is a typical nondiamond phase unnecessarily generated on the diamond surface during epitaxial growth, can be selectively eliminated by atomic hydrogen, resulting in methane desorption. Our result supports the growth rate enhancement in diamond epitaxy observed in a recent experiment by gas-source molecular beam epitaxy under hydrogen beam irradiation.

Original languageEnglish
Article number235311
Pages (from-to)2353111-2353116
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number23
Publication statusPublished - 2001 Aug 15
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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