Reconstruction of the diamond (111) surface

The (2×1) reconstruction of the (111) surface of diamond has been characterized via a series of first principles molecular dynamics calculations. The reconstructed clean surface is found to consist of dimerized -bonded chains with no buckling and to be stable against thermal fluctuations up to about 2500 K. Our results for the atomic and electronic structure agree well with the experimental information available. © 1992 The American Physical Society.