A very important question for modelling diamond growth was whether long-range surface migration should be taken into account as a limiting step in the growth on differently oriented surfaces. The migration of active surface sites as well as that of layer-building adsorbents (CH3, bridging CH2, etc.) was of interest. Calculation of migration barriers for polyatomic units was an extremely demanding computational task, especially since the surface has to be simulated appropriately. The PM3 semi-empirical method has already proven its usefulness in growth modelling studies. This method was used to calculate migration barriers in a static approximation (T = 0K) on thin hydrogenated diamond slabs. Results were presented for C(111):H as well as for 2 x 1 reconstructed C(001):H surfaces.

Calculation of Migration Barriers on Hydrogenated Diamond Surfaces. Gali, A., Mészáros, A., Deák, P.: Diamond and Related Materials, 1996, 5[6-8], 613-6