A Monte-Carlo study of the surface reconstruction and relaxation of the diamond (100) and (111) surfaces was presented. Surface reconstruction events were simulated using as empirical 2+3 body potential fitted to ab initio data. MC simulations were first performed on thick diamond slabs with (100) and (111) surfaces in order to evaluate the quality of the potential. The results obtained were then compared to those obtained using computational methods and experimental results. Reconstruction results for nano-diamond crystals with (100) surfaces of sizes ranging from 0.5 to 2nm were then presented and discussed.

A Monte Carlo Study of Surface Reconstruction in (100) and (111) Diamond Surfaces and Nanodiamond. A.S.Barnard, P.Bath, S.P.Russo, I.K.Snook: Molecular Simulation, 2004, 30[1], 1-8