Silicon monoxide clusters: The favorable precursors for forming silicon nanostructures

Using density-functional calculations, we show that the energetically favorable configurations of silicon monoxide clusters (SiO)n for n> or =5 facilitate the nucleation and growth of silicon nanostructures as the clusters contain sp3 silicon cores surrounded by silicon oxide sheaths. The frontie...

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Bibliographic Details
Published in:Physical review letters 2004-08, Vol.93 (9), p.095503.1-095503.4, Article 095503
Main Authors: ZHANG, R. Q, ZHAO, M. W, LEE, S. T
Format: Article
Language:English
Subjects:
Clusters, nanoparticles, and nanocrystalline materials
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals
Physics
Structure of solids and liquids
crystallography
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Summary:Using density-functional calculations, we show that the energetically favorable configurations of silicon monoxide clusters (SiO)n for n> or =5 facilitate the nucleation and growth of silicon nanostructures as the clusters contain sp3 silicon cores surrounded by silicon oxide sheaths. The frontier orbitals of (SiO)n clusters are localized to a significant degree on the silicon atoms on the surface, providing high reactivity for further stacking with other clusters. The oxygen atoms in the formed larger clusters prefer to migrate from the centers to the exterior surfaces, leading to the growth of sp3 silicon cores.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.93.095503