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

ACS Nano. 2007 Nov;1(4):362-8. doi: 10.1021/nn700184k.

Authors

Luciana Guimarães¹, Andrey N Enyashin, Johannes Frenzel, Thomas Heine, Hélio A Duarte, Gotthard Seifert

Affiliation

¹ Grupo de Pesquisa em Química Inorgânica Teórica, Departamento de Química-ICEx- Universidade Federal de Minas Gerais, Belo Horizonte, MG, Brazil

PMID: 19206688
DOI: 10.1021/nn700184k

Abstract

The aluminosilicate mineral imogolite is composed of single-walled nanotubes with stoichiometry of (HO)(3)Al(2)O(3)SiOH 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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Aluminum Silicates / chemistry*
Electrons*
Mechanical Phenomena*
Nanotechnology
Nanotubes / chemistry*
Quantum Theory
Static Electricity
X-Ray Diffraction

Substances

Aluminum Silicates
aluminosilicate