THEORETICAL-STUDY OF OXYGENATED (100)DIAMOND SURFACES IN THE PRESENCEOF HYDROGEN

Quantum ab initio calculations and quantum semiempirical molecular-dyn amics simulations were employed to study reconstructions of (100) diam ond surfaces in the presence of hydrogen and oxygen. The results indic ate that the energetically most favorable structures of oxygenated sur faces are those with chemisorbed hydroxyl groups. It was found that hy drogen bonds are formed among chemisorbed oxygenated species. The form ation of these hydrogen bonds lowers the adlayer energy. A number of i mportant vibrational modes characteristic of oxygenated diamond surfac es were identified. The analysis of surface vibrational spectra demons trates the influence of the local environment on the position of vibra tional modes and can be useful for interpretation of experimental data .