Journal ArticleDOI
An efficient ab initio calculation of powder diffraction intensity using Debye's equation.
Richard Grover,David R. McKenzie +1 more
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Algebraic simplifications are developed for calculating multiplicities in the double summation and used in a new algorithm for implementing this equation, which gives the spherically averaged diffracted intensity from a group of atoms.Abstract:
The Debye equation gives the spherically averaged diffracted intensity from a group of atoms and is exact under the first Born, or kinematic, approximation. Algebraic simplifications are developed for calculating multiplicities in the double summation and are used in a new algorithm for implementing this equation. The results for cubic, body-centred cubic and face-centred cubic systems agree exactly with previous methods while achieving substantial computational advantage.read more
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Journal ArticleDOI
Size and Shape Dependence of the Photocatalytic Activity of TiO2 Nanocrystals: A Total Scattering Debye Function Study.
Giuseppe Cernuto,Norberto Masciocchi,Antonio Cervellino,Gian Maria Colonna,Antonietta Guagliardi +4 more
TL;DR: The photocatalytic activity of the investigated samples is here systematically correlated to the average sizes and size distributions of anisotropically shaped coherent domains, modeled according to bivariate populations of nanocrystals grown along two normal directions.
Journal ArticleDOI
On the efficient evaluation of Fourier patterns for nanoparticles and clusters.
TL;DR: Three main points are developed: how to encode the enormous array of interatomic distances to a much smaller array of equispaced values on a coarse grid (whose size increases linearly with the diameter); how to perform a fast computation of the diffraction pattern from thisEquispaced grid; how to optimize the grid step to obtain an arbitrarily small error on the computed diffraction patterns.
Journal ArticleDOI
DEBUSSY: a Debye user system for nanocrystalline materials
TL;DR: DEBUSSY as discussed by the authors is a free open-source package, written in Fortran95 and devoted to the application of the Debye function analysis (DFA) of powder diffraction data from nanocrystalline, defective and/or non-periodic materials through the use of sampled interatomic distance databases.
Journal ArticleDOI
DEBUSSY 2.0: the new release of a Debye user system for nanocrystalline and/or disordered materials
TL;DR: The new release of DEBUSSY is introduced, a free open-source package devoted to the application of the Debye function analysis of powder diffraction data from nanocrystalline, defective and/or nonperiodic materials.
Journal ArticleDOI
Structural characterization of II-VI semiconductor nanoparticles
Reinhard B. Neder,Vladimir I. Korsunskiy,Ch. Chory,G. Müller,Andreas Hofmann,Sofia Dembski,Ch. Graf,Eckart Rühl +7 more
TL;DR: In this article, the authors present structure analysis techniques for nanoparticles, which use the explicit simulation of the nanoparticle structure using the Debye equation and pair distribution function data based on X-ray powder data.
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