Papers by Keyword: Electron Affinity

Abstract: Solid state ionization potential and electron affinity of iridium (III) metal complexes containing the 2-phenyl pyridine-type ligands was calculated using density functional theory (DFT). It is shown that the calculated results are in well agreement with the experimental values. With this approach, it is convince to obtain solid state ionization potentials and electron affinities of a range of neutral transition metal complexes.

Abstract: Diamond surfaces with suitable adsorbed chemical species can exhibit both negative and positive electron affinities, arising from the complex electrostatic interplay between adsorbates and surface carbon atoms of diamond lattice. We presents the results of density functional calculations into the energetics and the electron affinity of diamond (100) surfaces terminated with the oxides of selected transition metals. We find that for a correct stoichiometry, oxides of transition metals, such as Ti and Zn, exhibit a large negative electron affinity of around 3 eV. The desorption of transition metal oxides is found to be highly endothermic. We therefore propose that transition metal oxides are promising for the surface coating of diamond-based electron emitters, as these exhibit higher thermal stability in comparison to the commonly used CsO terminations, while retaining the advantage of inducing a large negative electron affinity.

Abstract: 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.