The initial stage of Au adsorption on the Si(111)-7 × 7 surface has been investigated by the first-principles calculations. Different configurations have been considered and the high coordination sites were determined as the most possible places for the Au adsorption. The diffusion barriers for...

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...