CALCULATIONS FOR DEFECTS FORMED ON DIAMOND SURFACES

Structure- and energy-related properties of defects formed on relaxed diamond surfaces were investigated. Simulation calculations were carri ed out for vacancies created on (111) and on (2 x 1) dimerized (100) i ndex planes of diamond. Two different model functions (based on two- a nd three-body interactions) developed recently for carbon were employe d in the calculations. Both functions produced comparable results. Top layer vacancies are more likely to form on the (100) surface than on the (111) surface. Calculations indicate that the diffusion of a singl e vacancy from the top surface layer to the second layer is not energe tically favored.