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Bending by Faulting: A Multiple Scale Study of Copper and Silver Nitropyrazolates

机译：断层弯曲：硝唑铜和银的多尺度研究

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摘要

A multiscale approach, combining structural and microstructural characterizations, was applied to tackle an uncommon and so far unsolved structural problem occurring in group 11 nitropyrazolates. To this goal, the average structure of the [Ag(4-NO_2-pz)]_3 and [Cu(4-NO_2-pz)]_3 species was determined through ab initio X-ray powder diffraction techniques on high-resolution synchrotron data, and used to infer molecular models of randomly distributed defects within molecular stacks of trimeric molecules of D_(3h) idealized symmetry. By cross-coupling the size and shape information on nanocrystalline coherent domains derived from tailored Debye function simulations with those obtained from scanning electron miscroscopy images on multidomain particles, the mechanism of structural disorder disrupting crystal periodicity is proposed. Such a model was further supported through the derivation of the pair distribution function, which affords local features to be sought independently from the presence of structural periodicity. Finally, the effects of stacking faults on the electrical properties of [Ag(4-NO_2-pz)]_3 have been experimentally evaluated.
机译：一种多尺度方法，结合了结构和微观结构特征，用于解决在第11组硝基吡唑酸盐中发生的罕见且至今尚未解决的结构问题。为此，通过从头开始的X射线粉末衍射技术对高分辨率同步加速器数据确定了[Ag（4-NO_2-pz）] _ 3和[Cu（4-NO_2-pz）] _ 3物种的平均结构。 ，并用于推断具有D_（3h）理想对称性的三聚体分子的分子堆中随机分布的缺陷的分子模型。通过交叉耦合量身定制的德拜函数模拟得到的纳米晶相干域的尺寸和形状信息与扫描多域粒子上的电子显微镜观察图像获得的相干域，提出了破坏晶体周期性的结构紊乱机理。通过对分布函数的推导进一步支持了这种模型，该函数提供了独立于结构周期性的存在而寻求的局部特征。最后，通过实验评估了堆垛层错对[Ag（4-NO_2-pz）] _ 3电学性能的影响。

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