Structure solution of single-element molecules from pair distribution function
نویسندگان
چکیده
منابع مشابه
Crystal structure solution from experimentally determined atomic pair distribution functions
An extension of the Liga algorithm for structure solution from atomic pair distribution functions (PDFs), to handle periodic crystal structures with multiple elements in the unit cell, is described. The procedure is performed in three separate steps. First, pair distances are extracted from the experimental PDF. In the second step the Liga algorithm is used to find unit-cell sites consistent wi...
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The structures of nanocrystalline pristine, potassium hydroxide and sodium acetate intercalated new two-dimensional materials Ti3C2 MXenes were studied using the x-ray atomic pair distribution function technique. Pristine MXene has a hexagonal structure with a=b=3.0505(5) Å, c=19.86(2) Å (S.G. P63/mmc No. 194). Both hydroxyl and fluoride terminating species are present. The intercalation of K...
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An envelope function is derived which multiplies the pair distribution function (PDF) of an infinite solid to obtain that of a spherical particle with the same crystal structure. Distributions of particle sizes are then considered, and the analytical results are used to predict the distribution from a PDF obtained experimentally. The peak broadening for the associated structure factor, expresse...
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The atomic pair distribution function (PDF) analysis of X-ray powder diffraction data has been used to study the structure of small and ultra-small CdSe nanoparticles. A method is described that uses a wurtzite and zinc-blende mixed phase model to account for stacking faults in CdSe particles. The mixed-phase model successfully describes the structure of nanoparticles larger than 2 nm yielding ...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2005
ISSN: 0108-7673
DOI: 10.1107/s0108767305098077