An off-lattice Monte Carlo simulation was made of the (001) surface structure of diamond, based upon the empirical many-body Tersoff potential. A dimerized (2 x 1) reconstruction was found, with an asymmetrical rearrangement of atoms in deeper layers, which nevertheless left the dimers unbuckled. Some atoms in second and third layers were then found in graphite-like three-fold coordination. Although this result was probably an artefact of the phenomenological potential which was used to describe interatomic interactions, it could correctly suggest a possible way of surface graphitization.

Reconstruction of Diamond (001) Surface - a Monte Carlo Study with the Tersoff Potential. A.V.Petukhov, A.Fasolino, D.Passerone, F.Ercolessi: Physica Status Solidi A, 1999, 174[1], 19-23