Si29H12 cluster, relaxed, complete reconstruction of six "outer" surface
dimers, gap close to zero
Si29H24 cluster, relaxed, single Si-Si bond reconstruction of outer dimers,
gap estimated of about 3.5 eV (!)
Si29H24 cluster, DOS estimated from
DFT theory, corrected by 0.9 eV shift of the excited state spectrum
towards higher energies to
take into account DFT underestimation of gap the (well-known shortcoming) and
gaussian broadening of the discrete spectrum by 0.075 eV.
Si29H36 cluster, relaxed, all H saturated, no reconstruction, gap approx
6 eV