The (2 x 1) reconstruction of the diamond (111) surface was fully characterized using first-principles molecular dynamics simulations. It was found that the reconstructed geometry consisted of dimerized π-bonded chains. The dimerization parameter was 1.4%, and there was no buckling. Multi-layer relaxations, and a great stability of the reconstructed geometry against thermal fluctuations up to about 2000K, were also found.

Reconstruction of the Diamond (111) Surface. S.Iarlori, G.Galli, F.Gygi, M.Parrinello, E.Tosatti: Physica B, 1993, 185[1-4], 539-41