Structured solvents near nanoparticles The physical properties and reactivity of in solution depend not only on their surface termination but also changes solvent ordering caused by the presence interface created nanoparticle. Zobel et al. used x-ray scattering to study for a variety metal metal-oxide polar (alcohols) nonpolar (n-hexane). They observed layers enhanced nanoparticle relative bulk solvent. These trends were largely independent chemistry, such as changing groups from hydroxyls...

The program DISCUS is a versatile tool for the analysis of diffuse scattering and defect structure simulations. model can be created from an asymmetric unit cell or complete read file. A Fortran77 style interpreter that includes IF statements various loops combined with predefined types like thermal displacements, waves microdomains allows one to create all sorts structures. Fourier-transform segment calculate neutron as well X-ray intensities including isotropic temperature factors...

High-energy X-ray and spallation neutron total scattering data provide information about each pair of atoms in a nanoparticle sample, allowing for quantitative whole-particle structural modeling based on distribution function analysis. The realization this capability has been hindered by lack versatile tools describing complex finite structures. Here, the implementation refinement complete systems is described within two programs, DISCUS DIFFEV , diverse capabilities they present are...

Poly(triazine imide) with incorporated lithium chloride has recently attracted substantial attention due to its photocatalytic activity for water splitting. However, an apparent H/Li disorder prevents the delineation of structure-property relationships, example, respect band-gap tuning. Herein, we show that through a combination one- and two-dimensional, multinuclear solid-state NMR spectroscopy, chemical modelling, automated electron diffraction tomography, analysis based on X-ray pair...

Calcite aggregates are mineralized in an organic poly-acrylamide hydrogel using a counter diffusion arrangement. The particles obtained show characteristic pseudo-octahedral morphology, which is unexpected for calcite crystals. Scanning and transmission electron microscopy reveal microstructure composed of individual highly aligned crystallites. Although the consist independent crystallites, X-ray diffraction patterns suggest single By analogy with some biominerals, inorganic assembly...

The ferroelectric solid solution $(1\ensuremath{-}x){\mathrm{Na}}_{0.5}{\mathrm{Bi}}_{0.5}{\mathrm{TiO}}_{3}\text{\ensuremath{-}}{\mathrm{BaTiO}}_{3} (\mathrm{NBT}\text{\ensuremath{-}}x\mathrm{BT})$ is a promising material to substitute for the environmentally undesired Pb-based ferroelectrics. strong enhancement of dielectric permittivity and piezoelectric coefficients near morphotropic phase boundary (MPB) in $AB{\mathrm{O}}_{3}$-type solutions commonly related existence single or several...

The pair distribution function (PDF) is a versatile tool to describe the structure of disordered and amorphous materials. Electron PDF (ePDF) uses advantage strong scattering electrons, thus allowing small volumes be probed providing unique information on variations at nano-scale. spectrum ePDF applications rather broad: from ceramic metallic glasses mineralogical organic samples. quantitative interpretation relies knowledge how structural instrumental effects contribute experimental data....

The local structure of nanoparticles can be determined by a direct interpretation the first peaks observed in radial distribution function obtained from powder diffraction data measured to high Q values. Single peak fits these maxima yield mean distances and width few neighbouring shells. An algorithm is presented calculate based on simulation single nanoparticle. This allows flexible description nanoparticle size shape. Based this CdS:glutathione less than 2 nm diameter presented. consists...

A perylene bisimide derivative bearing four chlorine substituents in the bay positions exhibits charge carrier mobility liquid crystalline phase similar to its parent compound, but lifetime is over 100 times greater than found non-chlorinated compound. This dramatic increase explained terms of increased order modified material. enhanced persists when material blended with hexabenzocoronene derivatives, and suggests chlorinated may find usefulness device architectures where extended desirable.

Crystal structures of TiO(OH)2 and Li2TiO3 have been studied in detail refined using X-ray powder diffraction data. Both compounds possess a high concentration defects the structure. The crystal structure salt obtained at 700 °C reveals stacking faults LiTi2 metal layers, which leads to appearance short-range order three possible space groups: C2/c, C2/m, P3112. possibility stabilise this imperfect state increases mobility Li+ ions allows complete exchange lithium by hydrogen acid water...

One hundred years of the Debye scattering equation are celebrated with a series articles arising from DSE 2015 conference.

A fast and exact algorithm to calculate the powder pair distribution function (PDF) for case of periodic structures is presented. The new calculates PDF by a detour via reciprocal space. calculated normalized total diffraction pattern transferred into sine Fourier transform. calculation avoids conventional simplification X-ray electron atomic form factors. It thus these types radiation, as neutron diffraction. further improves speed. Additional advantages are improved detection errors in...

We introduce a modified method of powder-diffraction data analysis to obtain precise structural information on freestanding ZnS and CdS nanoparticles with diameters well below 5nm, i.e., in range where common bulk-derived approaches fail. The is based the Debye equation allows us access crystal structure size particles high precision. Detailed strain, relaxation effects, stacking faults, shape becomes available. find significant differences between our new results those obtained by...

An approach to modelling radial distribution functions (RDFs) of nanoparticle samples over a wide range interatomic distances is presented. Two different types contribution the model RDF are calculated. The first explicitly reflects structure parts with more or less crystalline atomic structure. It can be calculated precisely and contains comparatively sharp peaks, which produced by set discrete distances. second includes contributions from between weakly correlated atoms positioned within...

The so-called M1 phase (the common formula (TeO) x (Mo, V, Nb)5O14) is a very promising catalyst for ethane oxidative dehydrogenation (ODE). It shows 90% selectivity to ethylene at 78% conversion (400 °C, contact time - 5.5 s). active crystal structure formed under certain synthetic conditions in VMoNbTe mixed oxides. This paper devoted the analysis of how local and average developed during synthesis what happens particular steps. was performed using EXAFS pair distribution function (PDF)...

In the spin-crossover compound [Fe(ptz)(6)](BF(4))(2) (where ptz=1-n-propyltetrazole) six different phases are observed. When a single crystal is slowly cooled from high temperatures to those below 125 K, reflections broaden into diffuse maxima and split two along c* direction [Kusz, Gütlich & Spiering (2004). Top. Curr. Chem. 234, 129-153]. As both broad direction, short-range order exists only c in ab plane structure remains long-range ordered. this disordered phase additional satellite...

Abstract The current research aimed to gain insights into the synthesis, characterization, and biomedical applications of ultra-small (US) zinc oxide (ZnO) manganese (Mn), cobalt (Co), aluminum (Al)-doped ZnO nanoparticles (NPs). These NPs were synthesized using sol–gel method treated with various organic ligand molecules, serving as surface modifiers stabilizers. influence molecules on growth kinetics was observed by monitoring synthesis time until gel formation, which revealed that...

Abstract We present structure analysis techniques for nanoparticles, which use the explicit simulation of nanoparticle structure. Data are based on X‐ray powder data, interpreted via Debye equation and pair distribution function data. The allow exact determination structure, shape defect ZnO ZnSe nanoparticles ellipsoidal with interatomic distance equal to bulk phases. CdSe/ZnS forms core shell particles in ZnS is structurally incoherent phase. All three materials characterized by unusually...