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Journal ArticleDOI

Synchrotron Powder Diffraction at P02.1 at PETRA III: From Electron Density Distributions to in situ Total Scattering

TLDR
In this article, high-resolution powder diffraction at PETRA III (DESY) was used to study charge density distributions from powder patterns and atomic rearrangements followed in situ during the formation of metallic and oxide nanoparticles in solution.
Abstract
The excellent photon beam quality provided at 3rd generation synchrotron sources opens up new opportunities in materials chemistry using X-ray powder diffraction. Techniques that cover the range from very detailed structure analysis to the observation of rapid structural changes during chemical reactions in real time have become viable. Recent experiments carried out at the High Resolution Powder Diffraction Beamline P02.1 at PETRA III (DESY) demonstrate how to effectively exploit the highly collimated, very intense X-rays of high energies for chemistry and materials science. Two studies are described in detail, which illustrate the outstanding performance of the instrument: the determination of charge density distributions from powder patterns, and atomic rearrangements followed in situ during the formation of metallic and oxide nanoparticles in solution.

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Citations
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Journal ArticleDOI

In situ X-ray diffraction environments for high-pressure reactions

TL;DR: In this paper, a case study of powder X-ray diffraction with high hydrogen pressure is presented, where a metal hydride hydrogen compressor is mounted in a closed system, allowing reuse of the hydrogen gas.
Journal ArticleDOI

Structural Analysis of Molecular Materials Using the Pair Distribution Function.

TL;DR: An overview of atomic pair distribution function (PDF) analysis applied to the study of molecular materials can be found in this paper, where an overview of applications toward a wide variety of molecular compounds (organic and inorganic) and systems with molecular components is presented.
Journal ArticleDOI

Local structures of perovskite dielectrics and ferroelectrics via pair distribution function analyses

TL;DR: The pair distribution function (PDF) method as mentioned in this paper provides a useful way of characterizing the diverse and richly complex local structures in perovskite dielectric and ferroelectric materials.
Journal ArticleDOI

Formation Mechanisms of Pt and Pt3Gd Nanoparticles under Solvothermal Conditions: An in Situ Total X-ray Scattering Study

TL;DR: Using in situ total X-ray scattering and pair distribution function (PDF) analysis with a time resolution of 1 s, Wang et al. as discussed by the authors unravel the formation mechanisms of Pt and Pt3Gd nanoparticles under solvothermal conditions.
Journal ArticleDOI

Synchrotron powder diffraction of silicon: high‐quality structure factors and electron density

TL;DR: A physically sound procedure for evaluating the standard deviation of powder-derived structure factors has been applied and permits an experimental modelling of not only the valence electron density but also the core deformation in silicon, establishing an increase of the core density upon bond formation in crystalline silicon.
References
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Journal ArticleDOI

PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals

TL;DR: PDFfit2 is a program as well as a library for real-space refinement of crystal structures capable of fitting a theoretical three-dimensional structure to atomic pair distribution function data and is ideal for nanoscale investigations.
Journal ArticleDOI

Testing aspherical atom refinements on small-molecule data sets

TL;DR: In this paper, a generalized aspherical-atom formalism is used to refine X-ray data on silicon, tetracyanoethylene, p-nitropyridine N-oxide and ammonium thiocyanate.
Journal ArticleDOI

PDFgetX3: a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions

TL;DR: PDFgetX3 as discussed by the authors is a new software application for converting X-ray powder diffraction data to an atomic pair distribution function (PDF), which is designed for ease of use, speed and automated operation.
Journal ArticleDOI

The Role of Hydrothermal Synthesis in Preparative Chemistry

TL;DR: In this article, the previously common distinction between hydrothermal conditions below and pneumatolytic conditions above the critical point is no longer made, since no discontinuities are observed upon exceeding the critical conditions.
Journal ArticleDOI

Chemical applications of X-ray charge-density analysis.

TL;DR: 4. Topological Analyses of Experimental Densities and Applications to Molecular Crystals 1599 1.
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