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Hydrogen Bonding In Diamond: A Computational Study

Author

Listed:
  • O. OFER

    (Physics Dept., Technion - Israel Institute of Technology, Haifa 32000, Israel)

  • JOAN ADLER

    (Physics Dept., Technion - Israel Institute of Technology, Haifa 32000, Israel)

  • A. HOFFMAN

    (Chemistry Dept., Technion - Israel Institute of Technology, Haifa 32000, Israel)

Abstract

We present tight binding molecular dynamics simulations of the diffusion and bonding of hydrogen in bulk diamond. The motion of hydrogen atoms and the resultant structural and electronic energy level changes are investigated. The hydrogen atoms were found to have a tendency to migrate to the surface layer of diamond, resulting in a local deformation of the lattice, creating new energy states above and below the Fermi energy in the bandgap of the diamond density of states. In the diamond bulk, at high hydrogen concentrations, vacancies created by a hydrogen atom are quickly filled with other hydrogen atoms causing a deformation of the diamond lattice, inducingH2formation. This creates new energy states above the Fermi energy and reduces the secondary bandgap of the diamond density of states.

Suggested Citation

  • O. Ofer & Joan Adler & A. Hoffman, 2006. "Hydrogen Bonding In Diamond: A Computational Study," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 17(07), pages 959-966.
    • Handle: RePEc:wsi:ijmpcx:v:17:y:2006:i:07:n:s0129183106009436
    DOI: 10.1142/S0129183106009436
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