The calculations presented here have successfully explained some of the remaining difficulties with the structural models of the carbon and di-carbon defects. Our calculated LVMs for the C defect are in reasonable agreement with experiment, and the near equality of the three C-Si lengths results in the two almost degenerate local vibrational modes. The calculated infra-red intensity ratio of the two LVMs gave a ratio of 1.5-1.7:1 in fair agreement with the experimental result of 2:1. The calculated energies for the migration/reorientation barriers lead to an upper bound of 1.10 eV, in good agreement with experiment.
The B-form of the neutral C -C defect gave rise to six local modes, only two of which have been detected experimentally by PL. Two of these have very high frequency, and probably could not be detected because of large anharmonicities which would lead to a very broadened absorption. Two of these modes having symmetries lay around 560 cm . These involved almost independent movements of the C atoms with there neighboring Si atoms, excluding the interstitial. The isotope shifts of the vibrational modes are in excellent agreement with experiment. Investigations into the relative energies of the configurations of the di-carbon defect with charge state confirms that the stability of the A-form over the B-form increases with charging.