Dynamics at a Step on the Diamond (111) Surface

Abstract

ABSTRACTUsing an accurate tight-binding method, we examine the structure and dynamics at a C(lll) step. We find the H vibration frequencies at a step are distinguishable from the flat surface. Removal of H from the surface creates an unstable bulk terminated diamond structure which relaxes to a graphitic layer and pulls away from the bulk. The explanation for these results can be given in terms of the relationship of the band structure to the relaxed geometries. The addition of H stabilizes this surface and reverts it back to sp3 bonding. The addition of CH3 near a step is also discussed. These results are important towards the understanding of possible diamond growth mechanisms that occur at a step.