Imogolite nanotubes: Stability, electronic, and mechanical properties

被引：178

作者：

Guimaraes, Luciana ^{[1
,2
]}

Enyashin, Andrey N. ^{[1
,3
]}

Frenzel, Johannes ^{[1
]}

Heine, Thomas ^{[1
]}

Duarte, Helio A. ^{[2
]}

Seifert, Gotthard ^{[1
]}

机构：

[1] Tech Univ Dresden, Dept Phys Chem, D-01062 Dresden, Germany

[2] Univ Fed Minas Gerais, Dept Quim ICEx, Grp Pesquisa Quim Inorgan Teor, BR-31270901 Belo Horizonte, MG, Brazil

[3] Russian Acad Sci, Inst Solid State Chem, Ural Branch, Ekaterinburg 620219, Russia

来源：

ACS NANO | 2007年 / 1卷 / 04期

关键词：

inorganic nanotubes; strain energy; DFTB; aluminosilicate; XRD;

D O I：

10.1021/nn700184k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：362 / 368

页数：7

共 41 条

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