First principles calculation of the structure and energy of Si(113)

Results of an ab initio pseudopotential total energy calculation of the atomic structure and surface energy of the 3×2 reconstruction of the (113) surface of Si are presented. Despite many reports in the literature that (113) is a particularly low energy surface of Si, the calculated surface energy of 0.138 eV A${\mathrm{̊}}^{\mathrm{-}2}$ is not small in comparison with similar calculations of the surface energy of Si(111) and Si(100). This discrepancy is discussed with reference to the role of carbon contamination in stabilizing the (113) surface.