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Large-scale density functional theory simulation of inorganic nanotubes : a case study on Imogolite nanotubes
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Poli, E., Elliott, J. D., Hine, Nicholas, Mostofi, Arash A. and Teobaldi, Gilberto (2015) Large-scale density functional theory simulation of inorganic nanotubes : a case study on Imogolite nanotubes. Materials Research Innovations, 19 (Supplement 4). S272-S282. doi:10.1179/1432891715Z.0000000001560 ISSN 1432-8917.
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Official URL: http://dx.doi.org/10.1179/1432891715Z.000000000156...
Abstract
The high experimental control over inorganic Imogolite-like open-ended nanotubes (Imo-NTs) composition, dimensions and monodispersity together with the potentially huge range of tuneable properties that can be introduced by chemical functionalisation and doping make Imo-NTs appealing substrates for nanotechnology, as artificial ion-channels and in chemical separation. Investigation of Imo-NTs electronic and spectroscopic properties has so far been hampered by the large size of the systems repeat unit (+300 atoms), which pose severe challenges and accuracy-viability compromises for standard plane-wave (fixed atomic basis set) density functional theory (DFT) simulations. These challenges can, however, be met by linear-scaling DFT (LS-DFT) approaches based on in situ optimisation of minimal basis sets. Here, we illustrate the applicability of LS-DFT to Imo-NTs by providing structural and electronic characterisation of periodic and finite models of aluminosilicate (AlSi) and methylated-AlSi Imo-NTs. It is shown that adoption of moderate kinetic energy cutoff (1000 eV) and basis set truncation radius (8 Bohr) leads to optimal accuracy-viability compromised for geometrical optimisation of Imo-NTs. These results should be useful for future LS-DFT investigation of Imo-NTs and other AlSi-based functional materials.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||
Library of Congress Subject Headings (LCSH): | Nanotubes, Density functionals | ||||||||
Journal or Publication Title: | Materials Research Innovations | ||||||||
Publisher: | Maney Publishing | ||||||||
ISSN: | 1432-8917 | ||||||||
Official Date: | 25 May 2015 | ||||||||
Dates: |
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Volume: | 19 | ||||||||
Number: | Supplement 4 | ||||||||
Number of Pages: | 11 | ||||||||
Page Range: | S272-S282 | ||||||||
DOI: | 10.1179/1432891715Z.0000000001560 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Date of first compliant deposit: | 5 April 2016 | ||||||||
Date of first compliant Open Access: | 5 April 2016 | ||||||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), Science and Technology Facilities Council (Great Britain) (STFC) | ||||||||
Grant number: | EP/I004483/1 (EPSRC), EP/K000225/1 (EPSRC), EP/K013610/1 (EPSRC) |
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