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Chemisorptions Of Atomic Oxygen And Its Replacement By Hydrogen On The Diamond (100) Surface Studied By First Principles

Author

Listed:
  • Z. G. WANG

    (Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China)

  • X. T. ZU

    (Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China;
    International Center for Material Physics, Chinese Academy of Sciences, Shengyang 110015, P. R. China)

  • J. L. NIE

    (Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China)

  • H. Y. XIAO

    (Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China)

Abstract

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

Suggested Citation

  • Z. G. Wang & X. T. Zu & J. L. Nie & H. Y. Xiao, 2006. "Chemisorptions Of Atomic Oxygen And Its Replacement By Hydrogen On The Diamond (100) Surface Studied By First Principles," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 13(01), pages 45-49.
    • Handle: RePEc:wsi:srlxxx:v:13:y:2006:i:01:n:s0218625x06007809
    DOI: 10.1142/S0218625X06007809
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