(Meta-)stable reconstructions of the diamond(111) surface: interplay   between diamond- and graphite-like bonding
  Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ Pandey reconstruction in agreement with \emph{ab-initio} calculations and predict the existence of new meta-stable states, very near in energy, with all surface atoms in three-fold graphite-like bonding. We believe that the long-standing debate on the structural and electronic properties of this surface could be solved by considering this type of carbon-specific configurations. 
A.V. Petukhov, D. Passerone, F. Ercolessi, E. Tosatti and A. Fasolino