Structure and energy related properties of neutral and charged vacancies on relaxed diamond (100)(2x1) surface were investigated by means of density functional theory. Calculations indicate that the diffusion of a single vacancy from the top surface layer to the second layer was not energetically favoured. Analysis of energies in charged system shows that neutral state was most stable on diamond (100) (2x1) surface. The multiplicity of possible states could exist on diamond (100) surface in dependence on the surface Fermi level, which supports that surface diffusion of a vacancy was mediated by the change of vacancy charge states. Analysis of density of states shows surface vacancy could be effectively measured by photo-electricity technology.

Study of Vacancy on Diamond (100) (2x1) Surface from First-Principles. R.Long, Y.Dai, L.Yu, H.Jin, B.Huang: Applied Surface Science, 2008, 254[20], 6478-82