Ab initio study of nucleation on the diamond (1 0 0) surface during chemical vapor deposition with methyl and H radicals

Hiroyuki Tamura, Mark S. Gordon

    Research output: Contribution to journalArticle

    15 Citations (Scopus)

    Abstract

    Ab initio calculations have been performed to investigate the initial stage of the CVD growth of the diamond (1 0 0) surface with CH3 and H radicals. The reaction and the activation energies were calculated for nucleation on a flat terrace, the so-called dimer mechanism. CH2 insertion is found to be the rate-determining step of the dimer mechanism. CVD growth via the dimer mechanism is thermodynamically favorable, however, it is expected to be slow due to the high activation barrier.

    Original languageEnglish
    Pages (from-to)197-201
    Number of pages5
    JournalChemical Physics Letters
    Volume406
    Issue number1-3
    DOIs
    Publication statusPublished - 2005 Apr 23

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

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