Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes

Poli, E, Elliott, JD, Hine, NDM, Mostofi, AA and Teobaldi, G ORCID: 0000-0001-6068-6786 (2015) Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes. MATERIALS RESEARCH INNOVATIONS, 19 (sup4). S272-S282.

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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 (+300atoms),whichpose severe challenges andaccuracy-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 (8Bohr) 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:	Article
Uncontrolled Keywords:	Inorganic Imogolite nanotubes, Linear-scaling density functional theory
Subjects:	?? QC ?? ?? QD ??
Depositing User:	Symplectic Admin
Date Deposited:	04 Aug 2015 09:49
Last Modified:	15 Dec 2022 11:54
DOI:	10.1179/1432891715Z.0000000001560
Open Access URL:	http://www.tandfonline.com/doi/full/10.1179/143289...
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/2018731

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• Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes. (deposited 04 Aug 2015 09:55)
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