Structural resolution of inorganic nanotubes with complex stoichiometry.
Structural resolution of inorganic nanotubes with complex stoichiometry.
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DOI：
10.1038/s41467-018-04360-z
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发表时间：
2018-05-23
影响因子：
16.6
通讯作者：
Launois P
中科院分区：
文献类型：
--
作者：
Monet G;Amara MS;Rouzière S;Paineau E;Chai Z;Elliott JD;Poli E;Liu LM;Teobaldi G;Launois P
具有复杂化学计量的无机单壁纳米管的原子结构的确定仍然是难以捉摸的，这是由于相对于固有地表现出相当广泛的特征的X射线衍射图要拟合的原子坐标太多。在这里，我们介绍了一种方法，以减少拟合变量的数量，并使具有复杂化学计量的无机纳米管的原子结构的分辨率。我们将其应用到最近合成的甲基化硅铝酸盐和铝锗酸盐伊毛沸石纳米管的名义组成（OH）3Al 2 O3 Si（Ge）CH 3。拟合的X射线散射图，支持密度泛函理论模拟，揭示了一个意想不到的滚动模式，这些系统。该方法的可转移性为改善对无机纳米管的结构-性质关系的理解开辟了道路，以利于这些系统的基础和应用研究。无机纳米管的结构测定远远落后于碳基纳米管。在这里，作者提出了一种可转移的方法，结合广角X射线散射和计算，以定量地解决具有复杂化学计量的无机纳米管的原子结构。
Determination of the atomic structure of inorganic single-walled nanotubes with complex stoichiometry remains elusive due to the too many atomic coordinates to be fitted with respect to X-ray diffractograms inherently exhibiting rather broad features. Here we introduce a methodology to reduce the number of fitted variables and enable resolution of the atomic structure for inorganic nanotubes with complex stoichiometry. We apply it to recently synthesized methylated aluminosilicate and aluminogermanate imogolite nanotubes of nominal composition (OH)3Al2O3Si(Ge)CH3. Fitting of X-ray scattering diagrams, supported by Density Functional Theory simulations, reveals an unexpected rolling mode for these systems. The transferability of the approach opens up for improved understanding of structure–property relationships of inorganic nanotubes to the benefit of fundamental and applicative research in these systems. Structural determination of inorganic nanotubes has lagged far behind that of their carbon-based counterparts. Here, the authors present a transferable methodology, combining wide angle X-ray scattering and computation, to quantitatively resolve the atomic structure of inorganic nanotubes with complex stoichiometry.