Journal of Physical Chemistry B, Vol.103, No.31, 6533-6538, 1999
Surface processes in cubic boron nitride growth: A theoretical study
Various surface processes for the system B/N/H/F occurring during CVD growth of c-BN (111) have been investigated theoretically, using quantum mechanical methods. Both F and H species were found to be efficient as surface stabilizing agents. Mainly the H-terminated part of the B(111) surface will most probably undergo abstraction reactions, resulting in monoradical surface sites. The strongest adsorptions were found to occur on these newly created vacancies on the H-terminated part of the surface. This was especially the situation for the adsorption of NH2. The smallest probability for adsorption occurred on the F-terminated part of the surface. This was especially true for the adsorption of NS. The surface mobility of NH2 on the B(111) surface of c-BN was found to be much smaller compared to the mobility of CH2 on diamond (111).