Effects of oxygen on surface reconstruction of carbon

• Published in: Applied surface science 1994-01, Vol.75 (1), p.45-50
• Main Authors: Whitten, Jerry L., Cremaschi, Pietro, Thomas, Raymond E., Rudder, Ronald A., Markunas, Robert J.
• Format: Article
• Language: English
• Subjects: Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Physics; Solid surfaces and solid-solid interfaces; Surface structure and topography; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/0169-4332(94)90134-1

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.