Hydrogen covered Si(111) surfaces

The recently discovered method for the production of an ideally H-terminated, stable and easily transferable Si(111)1 × 1 surface renews the interest for this prototypical system. Through a density functional description of the electronic structure based on pseudopotential and LMTO methods, we discuss in detail spectroscopical information, bond geometry, stretching frequency and the energetics of this surface. Further attention is devoted to the chemisorption of atomic hydrogen on the Si(111)2 × 1 surface and to the removal of the reconstruction, which leads to a less perfect 1 × 1 surface. © 1992.