Density functional simulations of transition metal terminated (001)-diamond surfaces

The chemical termination of diamond strongly impacts its electron affinity and thermal stability. We have performed density functional calculations examining up to a monolayer of selected transition metals (Ti, V, Ni and Cu) on the 2×1 reconstructed (001) surface. We find that addition of the carbide forming species, Ti and V, results in significantly higher binding adsorption energies at all surface coverages relative to those of the non-carbide-forming species. For monolayer coverage by Cu or Ni, and sub-monolayer coverage by Ti and V, we observe a negative electron affinity. We propose that based upon the electron affinities and binding energies, metal coated 2×1 reconstructed (001) diamond surfaces are promising candidates for electron emitters.