An analysis was made of the energetics of possible candidates for the structural model of the (√3 x √3)R30° reconstruction of the α-SiC(00•1) surface. The analysis was based upon semi-empirical self-consistent quantum mechanical cluster calculations of MNDO type (AMl parameterization). Models allowing clean stoichiometric, Si rich and C rich as well as hydrogenated surfaces were tested. The results indicated that, unlike in most cases of semiconductor surfaces, hydrogenation of the surface here facilitated the reconstruction instead of lifting it. The most favourable model for the reconstruction from the calculated surface-energy viewpoint was one where hydrogenated triangles of C atoms saturated the surface silicon dangling bonds. The structure resembled that of cyclopropane with three of the C-H bonds substituted by C-Si bonds.

α-SiC(0001)√3 x √3 Surface, Possible Models for the Reconstruction. P.Badziag: Surface Science, 1995, 337[1-2], 1-7