<scp>SAS</scp>PDF: pair distribution function analysis of nanoparticle assemblies from small-angle scattering data

Liu, Chia-Hao; Janke, Eric M.; Li, Ruipen; Juhás, Pavol; Gang, Oleg; Talapin, Dmitri V.; Billinge, Simon J. L.

doi:10.1107/s1600576720004628

Cited by 13 publications

(14 citation statements)

References 57 publications

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“…X-ray diffraction (XRD) is one of the most widespread approaches to the characterization of nanomaterials. − Specifically, small- and wide-angle X-ray scattering (especially grazing-incidence techniques) − are used to study the structure of colloidal nanocrystal superlattices and assemblies. Experiments with these techniques are performed with dedicated benchtop instruments or at specific synchrotron beamlines, and hence they are bound to instrumental accessibility.…”

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confidence: 99%

Multilayer Diffraction Reveals That Colloidal Superlattices Approach the Structural Perfection of Single Crystals

et al. 2021

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Colloidal superlattices are fascinating materials made of ordered nanocrystals, yet they are rarely called “atomically precise”. That is unsurprising, given how challenging it is to quantify the degree of structural order in these materials. However, once that order crosses a certain threshold, the constructive interference of X-rays diffracted by the nanocrystals dominates the diffraction pattern, offering a wealth of structural information. By treating nanocrystals as scattering sources forming a self-probing interferometer, we developed a multilayer diffraction method that enabled the accurate determination of the nanocrystal size, interparticle spacing, and their fluctuations for samples of self-assembled CsPbBr3 and PbS nanomaterials. The multilayer diffraction method requires only a laboratory-grade diffractometer and an open-source fitting algorithm for data analysis. The average nanocrystal displacement of 0.33 to 1.43 Å in the studied superlattices provides a figure of merit for their structural perfection and approaches the atomic displacement parameters found in traditional crystals.

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confidence: 99%

Multilayer Diffraction Reveals That Colloidal Superlattices Approach the Structural Perfection of Single Crystals

et al. 2021

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“…G ( r ) functions obtained by the Fourier transformation of the SAXS 53 − 55 are shown in Figure 7 c. Here, peaks represent roughly the probability that a vector with magnitude r has both ends in a region of similar density, with respect to the average atomic density. This was compared to other correlation functions typically used in SAXS analysis (calculated using SasView, 56 see Supporting Information Section S3.1).…”

Section: Resultsmentioning

confidence: 99%

“…G ( r ) functions obtained by the Fourier transformation of the SAXS − are shown in Figure c. Here, peaks represent roughly the probability that a vector with magnitude r has both ends in a region of similar density, with respect to the average atomic density.…”

Section: Resultsmentioning

confidence: 99%

Cross-examining Polyurethane Nanodomain Formation and Internal Structure

Terban

Seidel

Pöselt³

et al. 2020

Macromolecules

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Structural and morphological interplay between hard and soft phases determine the bulk properties of thermoplastic polyurethanes. Commonly employed techniques rely on different physical or chemical phenomena for characterizing the organization of domains, but detailed structural information can be difficult to derive. Here, total scattering pair distribution function (PDF) analysis is used to determine atomic-scale insights into the connectivity and molecular ordering and compared to the domain size and morphological characteristics measured by AFM, TEM, SAXS, WAXS, and solid-state NMR 1 H– 1 H spin-diffusion. In particular, density distribution functions are highlighted as a means to bridging the gap from the domain morphology to intradomain structural ordering. High real-space resolution PDFs are shown to provide a sensitive fingerprint for indexing aromatic, aliphatic, and polymerization-induced bonding characteristics, as well as the hard phase structure, and indicate that hard phases coexist in both ordered and disordered states.

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“…[11] Suggested from its resolved inter-SNPC correlation peak, the high mobility of OPOSS facilitates the annealing of hierarchical structures in bulk OPOSS-MOP for homogeneous packing of SNPCs (Supporting Information, Figure S3). [12] Thed eformability and softness of the SNPCs impart ad isordered, glass-like nature to the assemblies.D ifferent from previous work on crystalline MOPs,the soft GL linkers enable ad eformation of the SNPCs. [13] To quantify the deformability of the SNPCs,the space occupying ratio (k)of the terminal POSS groups in the outer shell is determined by:…”

Section: The Packing Of Snpcs For Glassy Materialsmentioning

confidence: 99%

Unexpected Elasticity in Assemblies of Glassy Supra‐Nanoparticle Clusters

et al. 2021

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Granular materials, composed of densely packed particles, are known to possess unique mechanical properties that are highly dependent on the surface structure of the particles. A microscopic understanding of the structure‐property relationship in these systems remains unclear. Here, supra‐nanoparticle clusters (SNPCs) with precise structures are developed as model systems to elucidate the unexpected elastic behaviors. SNPCs are prepared by coordination‐driven assembly of polyhedral oligomeric silsesquioxane (POSS) with metal‐organic polyhedron (MOP). Due to the disparity in sizes, the POSS‐MOP assemblies, like their classic nanoparticles counterparts, ordering is suppressed, and the POSS‐MOP mixtures will vitrify or jam as a function of decreasing temperature. An unexpected elasticity is observed for the SNPC assemblies with a high modulus that is maintained at temperatures far beyond the glass transition temperature. From studies on the dynamics of the hierarchical structures of SNPCs and molecular dynamic simulation, the elasticity has its origins in the interpenetration of POSS‐ended arms. The physical molecular interpenetration and inter‐locking phenomenon favors the convenient solution or pressing processing of the novel cluster‐based elastomers.

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SASPDF: pair distribution function analysis of nanoparticle assemblies from small-angle scattering data

Cited by 13 publications

References 57 publications

Multilayer Diffraction Reveals That Colloidal Superlattices Approach the Structural Perfection of Single Crystals

Multilayer Diffraction Reveals That Colloidal Superlattices Approach the Structural Perfection of Single Crystals

Cross-examining Polyurethane Nanodomain Formation and Internal Structure

Unexpected Elasticity in Assemblies of Glassy Supra‐Nanoparticle Clusters

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