First-principles calculations were made of the (2 x 1), c(2 x 8) and (7 x 7) reconstructions of (111) surfaces. The π-bonded chain, adatom and dimer-adatom stacking fault models were used to explain the driving forces for a given reconstruction. The resultant energetics, geometries and band structures were compared, and chemical trends were derived.

Origin of the Different Reconstructions of Diamond, Si and Ge(111) Surfaces. F.Bechstedt, A.A.Stekolnikov, J.Furthmüller, P.Käckell: Physical Review Letters, 2001, 87[1], 016103 (4pp)