The (2 x 1) reconstruction of the (111) surface of diamond was characterized via a series of first principles molecular dynamics calculations. The reconstructed clean surface was found to consist of dimerized π-bonded chains with no buckling and to be stable against thermal fluctuations up to about 2500K. The results for the atomic and electronic structure agreed well with the experimental information available.

Reconstruction of the Diamond (111) Surface. S.Iarlori, G.Galli, F.Gygi, M.Parrinello, E.Tosatti: Physical Review Letters, 1992, 69, 2947-50