Self-consistent field cluster investigation of muonium-related paramagnetic centres in diamond

Authors:
  • TCTom A. Claxton
    Tom A. Claxton
  • AEAndrew Evans
    Andrew Evans
  • MSMartyn C. R. Symons
    Martyn C. R. Symons
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Abstract
The unrestricted Hartree–Fock method has been used to study the muonium centres in diamond. The diamond lattice is represented by a cluster of carbon and hydrogen atoms with the formula C10H16. Only one site is found in the undistorted cluster, at the centre of the interstitial tetrahedral space. By extending one of the carbon–carbon bonds another more stable site is created at the middle of this extended bond. The calculated properties of these centres are consistent with the available experimental data.