Structural resolution of inorganic nanotubes with complex stoichiometry

Geoffrey Monet (1) , Mohamed Salah Amara (1) , Stéphan Rouzière (1) , Erwan Paineau (1) , Ziwei Chai (2) , Joshua D. Elliott (3) , Emiliano Poli (3) , Li-Min Liu (4, 2) , Gilberto Teobaldi (2, 3) , Pascale Launois (1)

1 LPS - Laboratoire de Physique des Solides
2 CSRC - Beijing Computational Science Research Center [Beijing]
3 Department of Chemistry and Stephenson Institute for Renewable Energy
4 School of Physics, Beihang University

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) 3 Al 2 O 3 Si(Ge)CH 3. 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.

Domaines: Matériaux; Cristallographie; Science des matériaux [cond-mat.mtrl-sci]

Geoffrey Monet, Mohamed Salah Amara, Stéphan Rouzière, Erwan Paineau, Ziwei Chai, et al.. Structural resolution of inorganic nanotubes with complex stoichiometry. Nature Communications, 2018, 9 (1), ⟨10.1038/s41467-018-04360-z⟩. ⟨hal-02104153⟩