ATOMIC CONFIGURATION AT THE BETA-SIC C(2 X-2) RECONSTRUCTED SURFACE

Self-consistent electron structure, total energy MNDO/PM3 calculations modeling the β-SiC(100) surface are used to study energetics of the c(2 × 2) surface reconstruction. It is shown that in the carbon terminated surface the carbon-carbon bridges parallel to the possible second layer silicon-silicon dimers form the energetically most favorable structural elements of the reconstruction. On the other hand, the c(2 × 2) reconstruction pattern is only of slightly lower energy than - e.g. the (2 × 1) reconstruction pattern. Implications of this result for the quality of the c(2 × 2) surfaces prepared by different methods are subsequently discussed in some detail. © 1992.