T. Yanagihara et K. Yomogita, Mechanism for diamond growth on hydrogenated {111} surfaces of cubic boronnitride, JPN J A P 1, 39(9A), 2000, pp. 5229-5234
Chemical reactions between hydrogen atoms or methyl radicals and hydrogenat
ed {111} surfaces of cubic boron nitride clusters during diamond growth are
investigated using the semiempirical molecular orbital method of AM1 appro
ximation. The heat of formation (H.O.F.) estimated at the first stage of gr
owth suggests product formation following the lowest energy path. Also, che
mical interactions are discussed based on the calculated electronic energy
levels of the fragments of clusters or methyl radicals. The results explain
why diamond nuclei grow favorably on {111}B surfaces but not on {111}N one
s, and the nucleation of diamond proceeds easily under the influence of alt
ernating charge (+ and -), pulsed positive charge, or positive charge bias
to the substrate.