Silicon Quantum Dot Data Set

Results of density functional tight binding (DFTB) simulations for a series of fully relaxed silicon quantum dots, enclosed by different combinations of (100), (110), (111) and (113) surface facets. The surfaces are hydrogen terminated, and fully reconstructed. The structures range in size from 29 to 2922 silicon atoms, and results are provided for the geometric shape, the diameter (in nanometers), the total energy, the change in free energy (with respect to bulk silicon, and hydrogen gas), the electronic band gap (in electron volts, and in wavelengths), and the fractional area of each (hkl) facet type. \nLineage: Simulated by Hugh Wilson for the purposes of studying the impact of polydispersivity on the properties of silicon quantum dot ensembles.