  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.

Materials Science