Stable clean and hydrogenated (111) surface reconstructions found by density-functional molecular dynamics were characterized in terms of their vibrational and electronic properties. Electronic charge density distributions at the surface and surface projected vibrational densities of states were compared with experiments (scanning tunneling microscopy, high-resolution electron energy loss spectroscopy). They represent signatures of the considered surfaces that might be used to understand and to classify as-grown surfaces. In particular, hydrogenated (2 x 1) reconstructed chains were proved to co-exist next to a (2 x 2) reconstruction formed by adsorbed CH3 radicals on the same as-grown (111) facet.

Surface Properties of Diamond (111) - 1 x 1, 2 x 1 and 2 x 2 Reconstructions. T.Köhler, M.Sternberg, D.Porezag, T.Frauenheim: Physica Status Solidi A, 1996, 154[1], 69-89