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



(2015) Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes. Materials Research Innovations, 19. 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 (+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: Article
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Depositing User: Symplectic Admin
Date Deposited: 04 Aug 2015 09:55
Last Modified: 31 Mar 2016 12:39
DOI: 10.1179/1432891715Z.0000000001560
URI: http://livrepository.liverpool.ac.uk/id/eprint/2018721

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