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Termination effects in aluminosilicate and aluminogermanate imogolite nanotubes: A density functional theory study

Termination effects in aluminosilicate and aluminogermanate imogolite nanotubes: A density functional theory study
Termination effects in aluminosilicate and aluminogermanate imogolite nanotubes: A density functional theory study

We investigate termination effects in aluminosilicate (AlSi) and aluminogermanate (AlGe) imogolite nanotubes (NTs) by means of semi-local and range-corrected hybrid Density Functional Theory (DFT) simulations. Following screening and identification of the smallest finite model capable of accommodating full relaxation of the NT terminations around an otherwise geometrically and electrostatically unperturbed core region, we quantify and discuss the effects of physical truncation on the structure, relative energy, electrostatics and electronic properties of differently terminated, finite-size models of the NTs. In addition to composition-dependent changes in the valence (VB) and conduction band (CB) edges and resultant band gap (BG), the DFT simulations uncover longitudinal band bending and separation in the finite AlSi and AlGe models. Depending on the given termination of the NTs, such longitudinal effects manifest in conjunction with the radial band separation typical of fully periodic AlSi and AlGe NTs. The strong composition dependence of the longitudinal and radial band bending in AlSi and AlGe NTs suggests different mechanisms for the generation, relaxation and separation of photo-generated holes in AlSi and AlGe NTs, inviting further research in the untapped potential of imogolite compositional and structural flexibility for photo-catalytic applications.

DFT, Imogolite nanotubes, Inorganic nanotubes, Surface terminations
2073-4352
1-17
Poli, Emiliano
28a1fbd4-097e-40c8-bd0c-0e72acaebaec
Elliott, Joshua D.
d81c3c45-e146-43e4-8242-81d68993088b
Chai, Ziwei
24ddd05e-cb14-4a31-8925-4cd6a9f6ee2d
Teobaldi, Gilberto
b842ef03-dd93-4b6c-946f-51a487c84d15
Poli, Emiliano
28a1fbd4-097e-40c8-bd0c-0e72acaebaec
Elliott, Joshua D.
d81c3c45-e146-43e4-8242-81d68993088b
Chai, Ziwei
24ddd05e-cb14-4a31-8925-4cd6a9f6ee2d
Teobaldi, Gilberto
b842ef03-dd93-4b6c-946f-51a487c84d15

Poli, Emiliano, Elliott, Joshua D., Chai, Ziwei and Teobaldi, Gilberto (2020) Termination effects in aluminosilicate and aluminogermanate imogolite nanotubes: A density functional theory study. Crystals, 10 (11), 1-17, [1051]. (doi:10.3390/cryst10111051).

Record type: Article

Abstract

We investigate termination effects in aluminosilicate (AlSi) and aluminogermanate (AlGe) imogolite nanotubes (NTs) by means of semi-local and range-corrected hybrid Density Functional Theory (DFT) simulations. Following screening and identification of the smallest finite model capable of accommodating full relaxation of the NT terminations around an otherwise geometrically and electrostatically unperturbed core region, we quantify and discuss the effects of physical truncation on the structure, relative energy, electrostatics and electronic properties of differently terminated, finite-size models of the NTs. In addition to composition-dependent changes in the valence (VB) and conduction band (CB) edges and resultant band gap (BG), the DFT simulations uncover longitudinal band bending and separation in the finite AlSi and AlGe models. Depending on the given termination of the NTs, such longitudinal effects manifest in conjunction with the radial band separation typical of fully periodic AlSi and AlGe NTs. The strong composition dependence of the longitudinal and radial band bending in AlSi and AlGe NTs suggests different mechanisms for the generation, relaxation and separation of photo-generated holes in AlSi and AlGe NTs, inviting further research in the untapped potential of imogolite compositional and structural flexibility for photo-catalytic applications.

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Accepted/In Press date: 17 November 2020
Published date: 19 November 2020
Keywords: DFT, Imogolite nanotubes, Inorganic nanotubes, Surface terminations

Identifiers

Local EPrints ID: 455233
URI: http://eprints.soton.ac.uk/id/eprint/455233
ISSN: 2073-4352
PURE UUID: 40c8b3b5-3124-47ad-99e3-a36b5558ba07

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Date deposited: 15 Mar 2022 17:54
Last modified: 05 Jun 2024 17:47

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Contributors

Author: Emiliano Poli
Author: Joshua D. Elliott
Author: Ziwei Chai
Author: Gilberto Teobaldi

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