Search results for "neutron diffraction"
showing 10 items of 102 documents
Nonlinear optical response of bulk ZnO crystals with different content of intrinsic defects
2018
Abstract The nonlinear optical (NLO) properties of native defect-rich ZnO single crystals were studied in details within the excitation of the continuous wave (CW) and pulsed laser radiation at 532 nm (2.33 eV). Analysis of the experimental data of optical elastic scattering, Fourier transform infrared (FTIR), near infrared–visible–ultraviolet (NIR–Vis–UV) spectra recorded in reflection and absorption modes, and data of photoluminescence (PL) spectroscopy confirmed the contribution of both intrinsic defects and their clusters, being determined before by neutron diffraction and XRD analysis. It was shown that the high sensitivity of the NLO diagnostics via self-action of a laser beam is due …
Neutron diffraction study of microstructural and magnetic effects in fine particle NiO powders
2016
Nickel oxide powders with grain sizes ranging from 100 to 1500 nm have been studied by high-resolution neutron diffraction. We have found that the atomic structure, the antiferromagnetic ordering, and the value of the nickel magnetic moments inherent in the bulk material of NiO are still preserved and are nearly independent of the average size of the grains. The sizes of the coherently scattering atomic and magnetic domains were estimated independently owing to a complete separation of the nuclear and magnetic peaks in the neutron diffraction patterns. It is shown that the finite-size and surface disorder effects in particles at the submicron scale have a more pronounced influence on the ma…
Ethanol Controls the Self-Assembly and Mesoscopic Properties of Human Insulin Amyloid Spherulites.
2018
Protein self-assembly into amyloid fibrils or highly hierarchical superstructures is closely linked to neurodegenerative pathologies as Alzheimer's and Parkinson's diseases. Moreover, protein assemblies also emerged as building blocks for bioinspired nanostructured materials. In both the above mentioned fields, the main challenge is to control the growth and properties of the final protein structure. This relies on a more fundamental understanding of how interactions between proteins can determine structures and functions of biomolecular aggregates. Here, we identify a striking effect of the hydration of the single human insulin molecule and solvent properties in controlling hydrophobicity/…
High-resolution physisorption techniques for the characterization of adsorbents and catalysts
1991
Abstract High-resolution physisorption techniques performed in the continuous volumetric mode have been developed to investigate the surface and pore structure properties of porous solids. Physisorption data on well-defined microporous solids (zeolites and aluminophosphates) provide novel information on the mechanism of micropore filling, the behavior of the adsorbed phase and the pore structure of the adsorbent. The combination of physisorption with high-resolution analytical techniques such as calorimetry and neutron diffraction further expands our knowledge and understanding of physisorption processes. The results are not only important for fundamental research but can be applied in the …
Hydroxo Hydrido Complexes of Iron and Cobalt (Sn−Fe−Sn, Sn−Co−Sn): Probing Agostic Sn⋅⋅⋅H−M Interactions in Solution and in the Solid State
2000
Bis(toluene)iron 9 reacts with Lappert's stannylene [Sn[CH(SiMe3)2]2] (4) to form the paramagnetic bis-stannylene complex [[(eta6-toluene)Fe-Sn-[CH(SiMe3)2]2]2] (10). Compound 10 reacts with H2O to form the hydroxo hydrido complex [(eta6-C7H8)(mu-OH)(H)-Fe-[Sn[CH(SiMe3)2]2]2] (12) in high yield; its solid-state structure has been elucidated by X-ray and neutron diffraction analysis. In agreement with the 1H NMR results, 12 contains a hydridic ligand whose exact coordination geometry could be determined by neutron diffraction. The 1H and 119Sn NMR analysis of 12 suggested a multicenter Sn/Sn/H/Fe bonding interaction in solution, based on significantly large values of J(Sn,H,Fe) = 640+/-30 Hz…
The Boson Peak of Amyloid Fibrils: Probing the Softness of Protein Aggregates by Inelastic Neutron Scattering
2014
Proteins and polypeptides are characterized by low-frequency vibrations in the terahertz regime responsible for the so-called "boson peak". The shape and position of this peak are related to the mechanical properties of peptide chains. Amyloid fibrils are ordered macromolecular assemblies, spontaneously formed in nature, characterized by unique biological and nanomechanical properties. In this work, we investigate the effects of the amyloid state and its polymorphism on the boson peak. We used inelastic neutron scattering to probe low-frequency vibrations of the glucagon polypeptide in the native state and in two different amyloid morphologies in both dry and hydrated sample states. The dat…
Molecular simulation studies of water physisorption in zeolites
2006
We report a series of Grand Canonical Monte Carlo simulations of water adsorption in NaY and NaX faujasite, as well as in silicalite-1. Computed adsorption isotherms and heats of adsorption were in good agreement with the available experiments. The existence of cyclic water hexamers in NaX located in the 12-ring windows, recently disclosed by neutron diffraction experiments (Hunger et al., J. Phys. Chem. B, 2006, 110, 342-353) was reproduced in our simulations. Interestingly enough, such cyclic hexamer clusters were also observed in the case of NaY, in which no stabilizing cation is present in the 12-ring window. We also report cation redistribution upon water adsorption for sodium faujasit…
Sorption of argon and nitrogen on network types of zeolites and aluminophosphates
1991
Abstract Synthetic zeolites and aluminophosphates comprising 10- and 12- membered ring openings, unidimensional and network type of pore systems (MFI, MEL, ERI, LTA, AEL, AFI and FAU) were used as model adsorbents to examine the impact of micropore structure on the sorption properties. Argon and nitrogen were employed as adsorptives. Adsorption measurements were carried out on gravimetric and volumetric sorption devices and also monitored by microcalorimetry. From the low coverage regime of the isotherm Henry's constants and isosteric heats of adsorption were derived. Both quantities allowed the discrimination between 10- and 12- membered ring systems. Unidimensional 10- and 12- membered ri…
Structural properties of the quaternary Heusler alloy Co2Cr1−xFexAl
2007
The quarternary substitutional series Co2Cr1?xFexAl was investigated by means of surface and bulk sensitive techniques in order to exploit its structural and compositional properties. Both bulk and powder samples of the alloy series were investigated to obtain specific information about this material.The long range order was determined by means of x-ray diffraction and neutron diffraction, while the site specific (short range) order was proved by extended x-ray absorption fine structure spectroscopy. The magnetic structure was investigated by M?ssbauer spectroscopy in transmission and scattering modes in order to compare and separate powder and bulk properties. The chemical composition was …
Neutron diffraction studies of structural and magnetic properties of niobium doped cobaltites.
2009
Neutron powder diffraction studies of the structural and magnetic properties of the La(1-x)Sr(x)Nb(y)Co(1-y)O(3) solid solutions (x = 0.2, 0.5; y = 0, 0.075, 0.1) have been performed. Substitution of Co(2+) by Nb(5+) prevents the formation of Co(4+) and leads to stabilization of the Co(3+) ions in the high- or intermediate-spin state. This is accompanied by the significant change of the Co-O bond length as well as Co-O-Co bond angle in the CoO(6) octahedron. The obtained data are in agreement with the negative sign of the magnetic exchange interactions Co(3+)-O-Co(3+) in a relatively wide range of the Co-O-Co bond angles. Diamagnetic dilution by the niobium ions prevents long-range magnetic…