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

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.