The potential, charge density, energy spectrum and occupied surface density of states were calculated self-consistently for 2 then-popular structural models for the stable 2 x 1 reconstruction of the Si (100) surface. The features which emerged were considered in terms of their relationship to the equivalent features on the unreconstructed surface. It was felt that comparison with ultra-violet photo-emission data favoured the pairing model over the vacancy model.

The Si (100) Surface III - Surface Reconstruction. J.A.Appelbaum, G.A.Baraff, D.R.Hamann: Physical Review B, 1976, 14, 588-601