Oxygen Terminated Goldberg Type Si Quantum Dots as Candidates for Stable Si Fullerene-Like Cages
The stability of oxide coated, highly symmetric silicon cages of the form Si m @Si m O 3m/2, is investigated by both semiempirical and density functional theory (DFT) calculations. It is found that the hollow nanoparticles retain the symmetry of the inner silicon cage, and exhibit remarkable stability and large HOMO–LUMO and optical gaps. Although the existence of the outer oxide layer appears to stabilize all the structures with m > 28, it is found that the stabilization effect is more pronounced for larger cages which exhibit smaller curvature.
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Document Type: Research Article
Publication date: November 1, 2011
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