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Oxygen Terminated Goldberg Type Si Quantum Dots as Candidates for Stable Si Fullerene-Like Cages

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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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Keywords: DENSITY FUNCTIONAL THEORY; SILICON FULLERENES; SILICON QUANTUM DOTS

Document Type: Research Article

Publication date: 01 November 2011

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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