Reconstruction of the diamond (1 1 1) surface

We have fully characterized the (2 × 1) reconstruction of the diamond (1 1 1) surface via first priciples molecular dynamics simulations. We find that the reconstructed geometry consists of dimerized π-bonded chains. The dimerization parameter is 1.4% and there is no buckling. We also find multilayer relaxations and a great stability of the reconstructed geometry against thermal fluctuations up to {reversed tilde equals}2000 K. © 1993.