DIAMOND NUCLEATION ON HEXAGONAL BORON-NITRIDE - A THEORETICAL INVESTIGATION OF THE INFLUENCE OF CH3 AND NA SUBSTITUENTS

The effect of CH3 and Na on diamond nucleation on hexagonal boron nitr ide (h-BN) was investigated theoretically by using the DFT method. The methyl and sodium species were used as substituents on zigzag edge at oms of the basal plane. Outgrowths corresponding to diamond nuclei wer e calculated to be energetically more stable than the corresponding gr owth of graphite nuclei for both types of substituents. Only small ene rgy differences were obtained for diamond nucleation on Na and CH3 sub stituted h-BN edges, respectively.