First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings
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...
| Main Authors: | , , , , |
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| Format: | Journal Article |
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American Chemical Society
2007
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| Online Access: | http://pubs.acs.org/journals/jpccck/index.html http://hdl.handle.net/20.500.11937/36921 |
| _version_ | 1848754905184993280 |
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| author | Zhao, Mingwen Zhu, Z. Gale, Julian Xia, Y. Lu, G. |
| author_facet | Zhao, Mingwen Zhu, Z. Gale, Julian Xia, Y. Lu, G. |
| author_sort | Zhao, Mingwen |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T08:47:50Z |
| format | Journal Article |
| id | curtin-20.500.11937-36921 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:47:50Z |
| publishDate | 2007 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-369212017-01-30T13:58:28Z First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings Zhao, Mingwen Zhu, Z. Gale, Julian Xia, Y. Lu, G. 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. 2007 Journal Article http://hdl.handle.net/20.500.11937/36921 http://pubs.acs.org/journals/jpccck/index.html http://pubs.acs.org/cgi-bin/article.cgi/jpccck/2007/111/i27/html/jp070032+.html American Chemical Society restricted |
| spellingShingle | Zhao, Mingwen Zhu, Z. Gale, Julian Xia, Y. Lu, G. First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings |
| title | First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings |
| title_full | First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings |
| title_fullStr | First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings |
| title_full_unstemmed | First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings |
| title_short | First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings |
| title_sort | first-principles design of well-ordered silica nanotubes from silica monolayers and nanorings |
| url | http://pubs.acs.org/journals/jpccck/index.html http://pubs.acs.org/journals/jpccck/index.html http://hdl.handle.net/20.500.11937/36921 |