Studies of both clean and hydrogenated (111), (100) and (110) surfaces of diamond showed that clean surfaces tended to undergo strong relaxation and reconstruction while hydrogenation resulted in inert surfaces. Modelling interactions of various hydrocarbon radicals with diamond surfaces provided energies and geometries of viable processes while eliminating from further consideration processes that were found to be unfavourable. Investigations of the behaviour at a step on a clean diamond surface indicated a process which led to graphitization of the diamond surface.

Modeling CVD Diamond with Density Functional Theory. W.E.Pickett, M.R.Pederson, B.N.Davidson: Nanotechnology, 1994, 5[3], 172-8