Dimer- and bridge-type reconstruction on the (001) surface of cubic boron nitride was studied, using AM1 quantum chemical calculations of semi-infinite slabs containing 8–10 atomic layers. The optimum structure was found to be slightly buckled dimers on the boron terminated surface, but two somewhat different structures having N-N bridges spanning across second layer boron dimers were found to be energetically favoured above simple dimerization on the nitrogen terminated surface. Detailed geometries and calculated surface energies were reported for each reconstructed surface, showing that the surface energy of a boron terminated surface was significantly lower than that of the nitrogen terminated surface.

Surface Reconstruction of Cubic Boron Nitride (001). K.Osuch, W.S.Verwoerd: Surface Science, 1993, 285[1-2], 59-65