Ab initio quantum chemical methods were used to determine the structure of the clean (110) surface of nine III–V compounds with III = B, Al or Ga, and V = N, P or As. Theoretical results for small clusters gave geometries which were in good agreement with the experimental geometry for GaAs (the only case for which an experimental structure was then available); thus supporting the use of such clusters in studying the reconstruction of the other systems. It was found, in all cases, that reconstruction of these (110) surfaces was governed by local valence hybridization forces on the surface atoms. In order to demonstrate the effects of these valence forces, extensive calculations were also made of the trihydrides of the above elements. Bond distances, bond angles and the variation of the total energy with bond angle were calculated, leading to inversion barriers for the trihydrides of column-V elements.

Reconstruction of the (110) Surface of III–V Semiconductor Compounds. C.A.Swarts, T.C.McGill, W.A.Goddard: Surface Science, 1981, 110[2], 400-14