One-nanometer luminous silicon nanoparticles: Possibility of a fullerene interpretation

It is shown here by ab initio calculations that embedded silicon fullerenes of the form Si@Si₂₈H₂₈, Si¹⁻@Si₂₈H₂₈, and Si₅@Si₂₄H₂₄ could be consistent with most of the known, experimental data concerning the structural prototype of the 1 nm silicon nanostructure responsible for the ultrabright blue luminescence. It is also demonstrated that the route of formation of the common reconstructed Si₂₉H₂₄ nanoparticle originates from such embedded fullerenes rather than from the Si₂₉H₃₆ bulk nanocrystal. The structural models based on the fullerene interpretation compare favorably energetically with the reconstructed prototype and are very attractive for applications regardless of their relation or not with the ultrabright silicon nanoparticle. Observed discrepancies in the calculated excitation spectra can be reconciled by additional plausible assumptions. The emerging picture is very attractive and intriguing, suggestive of novel fundamental phenomena and technological applications in quantum computing and optoelectronics.