Abstract
The configuration-coordinate diagram for a model dangling-bond geometry is obtained by ab initio total-energy calculations. The results yield equilibrium geometries for different charge states, thermodynamic and optical transition energies, large Stokes shifts (0.5-0.6 eV), and a negative effective correlation energy (-0.2 ± 0.2 eV). Implications of these results for the current experimental and theoretical understanding are discussed.
- Received 5 February 1986
DOI:https://doi.org/10.1103/PhysRevLett.56.2203
©1986 American Physical Society
