Imogolite nanotubes: stability, electronic, and mechanical properties.
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.
Guimarães
Luciana
L
Grupo de Pesquisa em Química Inorgânica Teórica, Departamento de Química-ICEx- Universidade Federal de Minas Gerais, Belo Horizonte, MG, Brazil
Enyashin
Andrey N
AN
Frenzel
Johannes
J
Heine
Thomas
T
Duarte
Hélio A
HA
Seifert
Gotthard
G
D000538:Aluminum Silicates / Q000737:chemistry*; D004583:Electrons; D055595:Mechanical Phenomena; D036103:Nanotechnology; D043942:Nanotubes / Q000737:chemistry*; D011789:Quantum Theory; D055672:Static Electricity; D014961:X-Ray Diffraction
D000538:Aluminum Silicates; C049037:aluminosilicate