Imogolite nanotubes: Stability, electronic, and mechanical properties
Imogolite nanotubes: Stability, electronic, and mechanical properties
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DOI：
10.1021/nn700184k
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发表时间：
2007-11-01
期刊：
影响因子：
17.1
通讯作者：
Seifert, Gotthard
中科院分区：
文献类型：
--
作者：
Guimaraes, Luciana;Enyashin, Andrey N.;Seifert, Gotthard
铝硅酸盐矿物白云母由单壁纳米管组成，化学计量比为(Ho)(3)Al2O3SiOH，自然赋存于火山岩成因的土壤中。在本工作中，我们用密度泛函紧束缚方法研究了锯齿形和扶手椅形纳米管的稳定性以及电子和机械性质。在所研究的所有管中，(12，0)型拟沸石管具有最高的稳定性。对于纳米管来说，独一无二的是，对于最优结构，仿沸石的应变能最小。与模拟X射线衍射谱的比较表明，这与实验数据是一致的。对电子态密度的分析表明，所有的仿沸石管都是绝缘体，与它们的手性和大小无关。
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.