Guimaraes, Luciana and Enyashin, Andrey N. and Frenzel, Johannes and Heine, Thomas and Duarte, Helio A. and Seifert, Gotthard (2007) Imogolite nanotubes: Stability, electronic, and mechanical properties. ACS NANO, 1 (4). pp. 362-368.
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Official URL: http://dx.doi.org/10.1021/nn700184k
The aluminosilicate mineral innogolite is composed of single-walled nanotubes with stoichiometry of (HO)(3)Al2O3SiOH 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 innogolite 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.
|Uncontrolled Keywords:||inorganic nanotubes; strain energy; DFTB; aluminosilicate; XRD|
|Subjects:||Physical Science > Nanoelectronics|
Material Science > Nanochemistry
Material Science > Nanostructured materials
|Deposited By:||INVALID USER|
|Deposited On:||04 Dec 2008 12:20|
|Last Modified:||06 Jan 2009 09:41|
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