The bonding of surface atoms in the (2 x 1) and c(4 x 2) reconstructions of the (100) surface was characterized by using local analysis techniques in the non-orthogonal tight-binding approximation. An analysis was also made of surface atom bonds with single-dimer vacancies on a (100) substrate. The nature of the surface dimer bonds was qualitatively similar to those in diamond, and generally exhibited more π-character and reduced ssσ interactions. The present optimum single missing-dimer structure exhibited features which agreed with the predictions of scanning tunnelling microscopic measurements.

Characterization of Silicon-Silicon Bonds on the Si(100) Surfaces D.R.Alfonso: Applied Physics Letters, 1999, 75[16], 2404-6