TY - JOUR
T1 - Ab initio study of nucleation on the diamond (1 0 0) surface during chemical vapor deposition with methyl and H radicals
AU - Tamura, Hiroyuki
AU - Gordon, Mark S.
PY - 2005/4/23
Y1 - 2005/4/23
N2 - 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.
AB - 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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U2 - 10.1016/j.cplett.2005.02.116
DO - 10.1016/j.cplett.2005.02.116
M3 - Article
AN - SCOPUS:16244406856
SN - 0009-2614
VL - 406
SP - 197
EP - 201
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -