The MNDO semi-empirical method was used to study the structure of the (111) surface of diamond-like crystals, using 2 model clusters. The numerical results were in agreement with previous computations for small X4H9 clusters, and became very similar to experimental data upon using the larger X9H15 clusters. The latter clusters also permitted the study of surface reconstruction. The results suggested that the Haneman model of 2 x 1 reconstruction could be equally valid for silicon and diamond but, in the latter case, the difference in vertical shifts was too small to be observed experimentally.

Surface Relaxation and Reconstruction in Diamond-Like Crystals. V.Barone, F.Lelj, N.Russo, G.Abbate: Solid State Communications, 1984, 49[9], 925-8