Abstract
Recent experiments on diamond growth by chemical vapor deposition indicate that atomic oxygen converts the diamond (100)-(2 × 1) surface to the (1 × 1) structure. Ab initio total energy calculations are performed on a cluster of carbon atoms simulating the (100) surface in order to investigate the effect of oxygen on surface reconstruction. Calculations are reported for the clean surface and for O atoms adsorbed atop carbon and at a C-C bridge site. Bridge and atop carbon sites for oxygen have nearly identical adsorption energies and adsorption of O at either site prevents the C(100)-1 × 1 to 2 × 1 dimerization reconstruction. Adsorption of oxygen at one bridge site affects, but does not prevent, the dimerization of an adjacent pair of surface carbon atoms.
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