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Energy minimization of single-walled titanium oxide nanotubes
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Hart, Judy N., Parker, Stephen C. and Lapkin, Alexei. (2009) Energy minimization of single-walled titanium oxide nanotubes. ACS Nano, Vol.3 (No.11). pp. 3401-3412. ISSN 1936-0851
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Official URL: http://dx.doi.org/10.1021/nn900723f
Abstract
Different crystal structures have been proposed as a basis for titanium oxide nanotubes. We have used atomistic simulation techniques to calculate the relative stability of nanotubes with these different crystal structures. Our approach is to use energy minimization, where the total interaction energy is calculated with interatomic potentials based on the Born model of solids. The results reveal nanotubes with the trititanate structure to be the most stable (at unit activity for water). Indeed, nanotubes with the trititanate structure were found to be thermodynamically more favorable than bulk trititanate for nanotube diameters greater than 8 nm. However, the formation of cross-linking bonds between layers of the trititanate structure occurred frequently; this problem was eliminated by replacing two out of three Ti4+ ions with Ti3+ ions, although this resulted in a higher energy. Of the structures that do not contain hydrogen, chiral nanotubes made from (101) sheets of anatase are the lowest in energy, suggesting that this is the most likely structure for nanotubes synthesized at low water chemical potential. In general, the stability of the nanotubes increased as the nanotube diameter increased.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry T Technology > TP Chemical technology |
| Divisions: | Faculty of Science > Engineering |
| Library of Congress Subject Headings (LCSH): | Titanium dioxide, Nanotubes, Chemical structure, Titanium dioxide crystals, Surface energy |
| Journal or Publication Title: | ACS Nano |
| Publisher: | American Chemical Society |
| ISSN: | 1936-0851 |
| Date: | November 2009 |
| Volume: | Vol.3 |
| Number: | No.11 |
| Number of Pages: | 12 |
| Page Range: | pp. 3401-3412 |
| Identification Number: | 10.1021/nn900723f |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
| Grant number: | EP/D039673 (EPSRC) |
| URI: | http://wrap.warwick.ac.uk/id/eprint/37183 |
Data sourced from Thomson Reuters' Web of Knowledge
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