VIBRATIONAL AND ELECTRONIC SIGNATURES OF DIAMOND SURFACES

Stable clean and hydrogenated diamond (100) and (111) surface reconstr uctions found by density-functional molecular-dynamics (DF-MD) are cha racterized in their vibrational and electronic properties. For suffici ently large surface slab supercells we plot spatially resolved charge densities of the highest occupied surface states at constant height, w hich are compared with recently obtained images from scanning tunnelli ng microscopy. In addition, we have calculated the surface top-three-l ayer projected vibrational spectra and reproduce the main features obt ained from experiments. The various reconstructions of the diamond sur face yield rich spectra of surface modes involving excitations of dime rs, trimers and chains. We classify most characteristic surface modes and discuss correlations to peaks observed in surface-sensitive experi ments. Both calculated charge density distributions and vibrational sp ectra represent signatures of the considered surfaces that might be us ed to understand and to classify as grown diamond surfaces.