Stress calculations on diamond surfaces

Calculations were carried out to evaluate stresses for atoms located in the top several layers of the (100)-(1 × 1), (100)-(2 × 1) and (111)-(1 × 1) surfaces of diamond. Only equilibrated surfaces were taken into consideration in this investigation. Stress values in the direction perpendicular to the exposed surface vanish. In lateral directions, however, stresses have non-vanishing values, in general. For the (100) surfaces calculated stress values are anisotropic. While the (2 × 1) reconstructed surface is under compression in both directions, calculations for the unreconstructed (1 × 1) plane produced a compressive stress in one direction and a slight tension in the other. On the (111) surface, isotropic and relatively low compressive stress values were found. Present calculations indicate that atoms located only in a few top layers have lateral excess stresses which vanish very quickly for the atoms of interior layers as depart form the exposed surface.