Imogolite nanotubes: Stability, electronic, and mechanical properties

Luciana Guimarães; Andrey N. Enyashin; Johannes Frenzel; Thomas Heine; Hélio A. Duarte; Gotthard Seifert

doi:10.1021/nn700184k

Imogolite nanotubes: Stability, electronic, and mechanical properties

Luciana Guimarães, Andrey N. Enyashin, Johannes Frenzel, Thomas Heine, Hélio A. Duarte, Gotthard Seifert

Department of Chemistry

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173 Citations (Scopus)

Abstract

The aluminosilicate mineral imogolite is composed of single-walled nanotubes with stoichiometry of (HO)₃Al₂O₃SiOH and occurs naturally in soils of volcanic origin. In the present work we study the stability and the electronic and mechanical properties of zigzag and armchair imogolite nanotubes using the density-functional tight-binding method. The (12,0) imogolite tube has the highest stability of all tubes studied here. Uniquely for nanotubes, imogolite has a minimum in the strain energy for the optimum structure. This is in agreement with experimental data, as shown by comparison with the simulated X-ray diffraction spectrum. An analysis of the electronic densities of states shows that all imogolite tubes, independent on their chirality and size, are insulators.

Original language	English
Pages (from-to)	362-368
Number of pages	7
Journal	ACS Nano
Volume	1
Issue number	4
DOIs	https://doi.org/10.1021/nn700184k
Publication status	Published - 2007 Nov

All Science Journal Classification (ASJC) codes

Materials Science(all)
Engineering(all)
Physics and Astronomy(all)

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abstract = "The aluminosilicate mineral imogolite is composed of single-walled nanotubes with stoichiometry of (HO)3Al2O3SiOH and occurs naturally in soils of volcanic origin. In the present work we study the stability and the electronic and mechanical properties of zigzag and armchair imogolite nanotubes using the density-functional tight-binding method. The (12,0) imogolite tube has the highest stability of all tubes studied here. Uniquely for nanotubes, imogolite has a minimum in the strain energy for the optimum structure. This is in agreement with experimental data, as shown by comparison with the simulated X-ray diffraction spectrum. An analysis of the electronic densities of states shows that all imogolite tubes, independent on their chirality and size, are insulators.",

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AU - Guimarães, Luciana

AU - Enyashin, Andrey N.

AU - Frenzel, Johannes

AU - Heine, Thomas

AU - Duarte, Hélio A.

AU - Seifert, Gotthard

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AB - The aluminosilicate mineral imogolite is composed of single-walled nanotubes with stoichiometry of (HO)3Al2O3SiOH and occurs naturally in soils of volcanic origin. In the present work we study the stability and the electronic and mechanical properties of zigzag and armchair imogolite nanotubes using the density-functional tight-binding method. The (12,0) imogolite tube has the highest stability of all tubes studied here. Uniquely for nanotubes, imogolite has a minimum in the strain energy for the optimum structure. This is in agreement with experimental data, as shown by comparison with the simulated X-ray diffraction spectrum. An analysis of the electronic densities of states shows that all imogolite tubes, independent on their chirality and size, are insulators.

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Imogolite nanotubes: Stability, electronic, and mechanical properties

Abstract

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