DIAMOND NUCLEATION ON HEXAGONAL BORON-NITRIDE - A THEORETICAL INVESTIGATION OF THE INFLUENCE OF NEAREST SUBSTITUENTS

The effect of electronegative substituents on the diamond nucleation o n hexagonal boron nitride (h-BN) was investigated theoretically by usi ng the DFT method. Fluorine and hydroxyl were used as substituents on zigzag edge atoms of the basal plane. Outgrowths corresponding to diam ond nuclei were calculated to be energetically more stable than the co rresponding growth of graphite nuclei for both types of substituents. A comparison between the nucleation of diamond on H-terminated and sub stituted h-BN edges showed only small energy differences. The effect o f the larger electronegativities and radii of F and OH on the stabiliz ation energy of the diamond nucleation was found to be minimized by th e lengthening of the substituent-ring distance and by distortion of th e geometry.