Calculation of surface energies for low index planes of diamond

Surface energies were estimated for diamond (100), (110) and (111) planes in (1 × 1) patterns, using a molecular dynamics technique. For comparison calculations were carried out considering two different recently developed model functions for carbon. Both functions produced comparable results and for completely equilibrated systems calculated surface energy values were found to decrease going from (100) → (110) → (111), as anticipated. In all cases, a multilayer relaxation was found to be taking place during the equilibration procedure. Results indicate that for all three index planes, the top interlayer spacings contract while the second interlayer spacings exhibit an expansion. Percentage-wise the largest multilayer relaxation was found for the (111) surface.