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.
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