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Hydrogen binding and diffusion in diamond

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Abstract

We have investigated the binding and diffusion pathways for atomic hydrogen in diamond using the semiempirical atom superposition and electron delocalization molecular orbital (ASED-MO) theory. The bond-centered site has been found to be more stable than the tetrahedral and hexagonal interstitial sites due to the formation of a low-lying band-gap orbital which takes the promoted electron. A second hydrogen binds even more stably to the nearby antibonding site with additional stabilization of the now doubly occupied band gap orbital. The bond-centered hydrogen is predicted to migrate along the high-density (110) planes in the diamond lattice with an activation barrier of 1.9 eV. A carbon atom vacancy is found to attract interstitial H which bind to dangling orbitals on the surrounding C atoms. These bond strengths decrease as up to a maximum of four H atoms enters the vacancy. A hydrogen atom in a vacancy is found to increase the activation energy for vacancy migration.

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Authors and Affiliations

  1. Chemistry Department, Case Western Reserve University, Cleveland, Ohio, 44106, USA

    S. P. Mehandru & Alfred B. Anderson

  2. Department of Chemical Engineering, Case Western Reserve University, Cleveland, Ohio, 44106, USA

    John C. Angus

Authors
  1. S. P. Mehandru
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  2. Alfred B. Anderson
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  3. John C. Angus
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Mehandru, S.P., Anderson, A.B. & Angus, J.C. Hydrogen binding and diffusion in diamond. Journal of Materials Research 7, 689–695 (1992). https://doi.org/10.1557/JMR.1992.0689

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  • DOI: https://doi.org/10.1557/JMR.1992.0689

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