Structural properties and magic structures in hydrogenated finite and infinite silicon nanowires

Unusual effects such as bending and “canting,” related with the stability, have been identified by ab initio real-space calculations for hydrogenated silicon nanowires. We have examined in detail the electronic and structural properties of finite and infinite nanowires as a function of length (and w...

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Bibliographic Details
Published in:Applied physics letters 2007-11, Vol.91 (20)
Main Authors: Zdetsis, A. D., Koukaras, E. N., Garoufalis, C. S.
Format: Article
Language:English
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Summary:Unusual effects such as bending and “canting,” related with the stability, have been identified by ab initio real-space calculations for hydrogenated silicon nanowires. We have examined in detail the electronic and structural properties of finite and infinite nanowires as a function of length (and width) and have developed stability and bending rules, demonstrating that “magic” wires do not bend. Reconstructed 2×1 nanowires are practically as stable as the magic ones. Our calculations are in good agreement with the experimental data of Ma et al. [Science 299, 1874 (2003).].
ISSN:0003-6951
1077-3118
DOI:10.1063/1.2813019