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First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings

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Authors
Zhao, Mingwen
Zhu, Z.
Gale, Julian
Xia, Y.
Lu, G.
Date
2007
Type
Journal Article

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Zhao, Mingwen and Zhu, Z. H. and Gale, J. D. and Xia, Yueyuan and Lu, G. Q.. 2007. First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings. Journal of Physical Chemistry C 111 (27): 9652-9657.
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Journal of Physical Chemistry C
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Department of Applied Chemistry
Division of Engineering, Science and Computing
Faculty of Science
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Open access to this article will be available 12 months after publication via the website of the American Chemical Society. http://acswebcontent.acs.org/home.html

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Abstract

The structural characters and the possible synthetic routes of the hypothetical silica nanotubes (NTs) have been explored by using first-principles calculations. Silica nanorings (NRs) based on linked three-membered rings (3MRs) and silica monolayers (MLs) consisting of hybrid two- and six-membered rings (2-6MRs) or pure four-membered rings (4MRs) are presented as promising precursors for the fabrication of well-ordered silica NTs. three kinds of silica NTs, namely, 2-3MR-NTs, 2-6MR-NTs, and 4MR-NTs, built from NRs and MLs are predicted to have lower strain energies than the edge-sharing silica fiber, among which the 4MR-NTs are energetically most favorable. The electronic structures of these silica nanomaterials are also discussed to promote the potential applications in nanoscience and nanotechnology.