Abstract
Abstract The electronic structure of oxygenated diamond (100) surface is studied comparatively by experimental photoemission techniques and first principles calculations. Controlled oxygenation of the diamond (100) 2×1 surface at 300°C yields a smooth O:C (100) 1×1 surface with a distinctive emission state at ∼3 eV from the Fermi edge. Oxygenation of the hydrogenated surface at temperatures above 500°C, however, gives rise to extensive etching and roughening of the surface. The experimentally observed emission state at ∼3 eV following O adsorption is assigned to the O-induced surface state. When the oxygenated surface is annealed to 800°C to desorb chemisorbed O, the surface structure changes from 1×1 to 2×1 and another surface state emission at 2.5 eV associated with the clean surface reconstruction can be observed by UPS. This is attributed to the π-bond reconstruction of sub-surface carbon layers following the desorption of first layer CO from the surface. To understand the origin of the O-induced emission state, we calculated the density of states (DOS) of the oxygenated diamond using the first principles linear muffin-tin orbital (LMTO) method with atomic sphere approximation (ASA) based on density functional theory (DFT) and local density approximation (LDA).
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