Self-consistent electronic-structure, total-energy modified-neglect-of-diatomic-overlap calculations modelling the β-SiC(100) surface were used to study the c(2 x 2) surface reconstruction. It was shown that the resulting atomic configuration should not be strongly dependent on the method of surface preparation. The thermodynamically stable configuration was realized by a single monolayer of surface C atoms forming bridges in between the second-layer Si-Si dimers. In the surface obtained from the deposition of C2H4, some of the C-C bridges should be singly hydrogenated. The Si-Si dimers in between the hydrogenated bridges were longer and considerably weaker than those between clean (unhydrogenated) dimers. A rationale behind this model for the surface reconstruction was proposed and possible sources of some discrepancies between the presented results and the implications of low-energy electron-diffraction experiment were indicated.

Energetics of the c(2 x 2) Reconstruction of the β-SiC(100) Surface. P.Badziag: Physical Review B, 1991, 44, 11143-8