CHEMISORPTIONS OF ATOMIC OXYGEN AND ITS REPLACEMENT BY HYDROGEN ON THE DIAMOND (100) SURFACE STUDIED BY FIRST PRINCIPLES

The initial oxidation process of a clean diamond (100) surface was studied by first-principles calculations. The O-bridge with C–O–C bond chemisorption, O-on-dimer chemisorption with epoxy structure, and O-on-top chemisorption with C=O bond structure are found to be stable on the diamond (100) surfaces. The epoxy structure is more stable than the O-bridge structure. The calculation also shows that the oxygen atom can be replaced by hydrogen in the oxidized diamond (100) surface.