Structural resolution of inorganic nanotubes with complex stoichiometry

Geoffrey Monet, Mohamed S. Amara, Stéphan Rouzière, Erwan Paineau, Ziwei Chai, Joshua D. Elliott, Emiliano Poli, Li-Min Liu, Gilberto Teobaldi () and Pascale Launois ()
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Geoffrey Monet: Université Paris Saclay
Mohamed S. Amara: Université Paris Saclay
Stéphan Rouzière: Université Paris Saclay
Erwan Paineau: Université Paris Saclay
Ziwei Chai: Beijing Computational Science Research Centre
Joshua D. Elliott: The University of Liverpool
Emiliano Poli: The University of Liverpool
Li-Min Liu: Beijing Computational Science Research Centre
Gilberto Teobaldi: Beijing Computational Science Research Centre
Pascale Launois: Université Paris Saclay

Nature Communications, 2018, vol. 9, issue 1, 1-9

Abstract: Abstract Determination of the atomic structure of inorganic single-walled nanotubes with complex stoichiometry remains elusive due to the too many atomic coordinates to be fitted with respect to X-ray diffractograms inherently exhibiting rather broad features. Here we introduce a methodology to reduce the number of fitted variables and enable resolution of the atomic structure for inorganic nanotubes with complex stoichiometry. We apply it to recently synthesized methylated aluminosilicate and aluminogermanate imogolite nanotubes of nominal composition (OH)3Al2O3Si(Ge)CH3. Fitting of X-ray scattering diagrams, supported by Density Functional Theory simulations, reveals an unexpected rolling mode for these systems. The transferability of the approach opens up for improved understanding of structure–property relationships of inorganic nanotubes to the benefit of fundamental and applicative research in these systems.

Date: 2018
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DOI: 10.1038/s41467-018-04360-z

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