Search results for "Diffraction"
showing 10 items of 1584 documents
Electron diffraction, X-ray powder diffraction and pair-distribution-function analyses to determine the crystal structures of Pigment Yellow 213, C23…
2009
The crystal structure of the nanocrystalline alpha phase of Pigment Yellow 213 (P.Y. 213) was solved by a combination of single-crystal electron diffraction and X-ray powder diffraction, despite the poor crystallinity of the material. The molecules form an efficient dense packing, which explains the observed insolubility and weather fastness of the pigment. The pair-distribution function (PDF) of the alpha phase is consistent with the determined crystal structure. The beta phase of P.Y. 213 shows even lower crystal quality, so extracting any structural information directly from the diffraction data is not possible. PDF analysis indicates the beta phase to have a columnar structure with a si…
Chirality and electronic structure of the thiolate-protected Au38 nanocluster.
2010
Structural, electronic, and optical properties of the thiolate-protected Au(38)(SR)(24) cluster are studied by density-functional theory computations (R = CH(3) and R = C(6)H(13)) and by powder X-ray crystallography (R = C(12)H(25)). A low-energy structure which can be written as Au(23)@(Au(SR)(2))(3)(Au(2)(SR)(3))(6) having a bi-icosahedral core and a chiral arrangement of the protecting gold-thiolate Au(x)(SR)(y) units yields an excellent match between the computed (for R = C(6)H(13)) and measured (for R = C(12)H(25)) powder X-ray diffraction function. We interpret in detail the electronic structure of the Au(23) core by using a particle-in-a-cylinder model. Although the alkane thiolate l…
Ferromagnetic dinuclear mixed-valence Mn(II)/Mn(III) complexes: building blocks for the higher nuclearity complexes. structure, magnetic properties, …
2013
A series of six mixed-valence Mn(II)/Mn(III) dinuclear complexes were synthesized and characterized by X-ray diffraction. The reactivity of the complexes was surveyed, and structures of three additional trinuclear mixed-valence Mn(III)/Mn(II)/Mn(III) species were resolved. The magnetic properties of the complexes were studied in detail both experimentally and theoretically. All dinuclear complexes show ferromagnetic intramolecular interactions, which were justified on the basis of the electronic structures of the Mn(II) and Mn(III) ions. The large Mn(II)-O-Mn(III) bond angle and small distortion of the Mn(II) cation from the ideal square pyramidal geometry were shown to enhance the ferromag…
Structural investigation of four-centre photopolymerisation of bis-phthalamic bis-chalcone derivative in the crystalline state
1997
By combining the results obtained from an electron diffraction tilting series with solid state NMR and powder X-ray diffraction, it was possible to determine the unit cell parameters and space group of BPABC crystals grown from DMAA solution both before and after irradiation. Subsequently semi-empirical quantum mechanical and packing energy calculations led to a model structure which agreed well with all the electron diffraction data and thus provided insight into the cross-linking mechanism. © 1997 John Wiley & Sons Ltd.
An experimental methodology to study polymer crystallization under processing conditions. The influence of high cooling rates
2002
Abstract A new experimental route for investigating polymer crystallization under very high cooling rates (up to 2000°C/s) is described. A complete and exhaustive description of the apparatus employed for preparing thin quenched samples (100– 200 μm thick) is reported, the cooling mechanism and the temperature distribution across sample thickness is also analysed, showing that the final structure is determined only by the thermal history imposed by the fast quench apparatus. Details concerning the characterization techniques used to probe the final structure are reported, including density measurements and wide angle X-ray diffraction patterns. Experimental results concerning isotactic poly…
Spatiotemporal reaction kinetics of an ultrafast photoreaction pathway visualized by time-resolved liquid x-ray diffraction.
2006
We have studied the reaction dynamics for HgI 2 in methanol by using time-resolved x-ray diffraction (TRXD). Although numerous time-resolved spectroscopic studies have provided ample information about the early dynamics of HgI 2 , a comprehensive reaction mechanism in the solution phase spanning from picoseconds up to microseconds has been lacking. Here we show that TRXD can provide this information directly and quantitatively. Picosecond optical pulses triggered the dissociation of HgI 2 , and 100-ps-long x-ray pulses from a synchrotron probed the evolving structures over a wide temporal range. To theoretically explain the diffracted intensities, the structural signal from the solute, the…
X-ray diffraction, optical birefringence, and87Rb nuclear magnetic resonance spectroscopy of the paraelectric and antiferroelectric phases of Rb3DxH1…
2002
The antiferroelectric (AFE) phase transition of Rb3DxH1-x(SO4)2 was studied using x-ray diffraction, optical birefringence, and nuclear magnetic resonance. The orientation dependence of the resonance lines deduced from the quadrupole-perturbed 87Rb nuclear magnetic resonance of Rb3D(SO4)2 single crystals indicates slight deviations from the monoclinic symmetry in the paraelectric and the AFE phases. The dynamical critical exponents as deduced from measurements of the spin-lattice relaxation times depend on the deuteron concentration. Additionally, we have carried out x-ray single-crystal diffraction as well as optical birefringence measurements and find clear evidence for a structural phase…
Influence of mechanoactivation on the adhesion and mechanical properties of metal/oxide interfaces
2005
Properties of interfaces in solid state metal/oxide joints (Al/SiO2, Al/MgO, Al/glass, Mg/MgO, In/glass, Mg/SiO2 etc.) are reported. Interfaces were formed at plastic deformation of metal on the oxide surface at room temperature. Structure, composition, and micromechanical properties of the interfaces are studied by AFM, X-ray diffraction, SIMS, electron, optical microscopy, and precision microindentation. A noticeable adhesion is observed in the regions of maximum shear strain in case of metals with low oxide formation energy. Formation of a reaction zone with oxygen concentration gradient is detected in which the metal near the interface hardens. The effect of mechanoactivation is conside…
Evaluation of strain in GaN/AlN quantum dots by means of resonant Raman scattering: the effect of capping
2007
We have studied in detail changes in the strain state of GaN/AlN quantum dots during the capping process. μ-Raman scattering experiments allowed the detection of a resonant mode which provided information on the evolution of strain with capping. Simultaneously, Multiwavelength Anomalous Diffraction (MAD) and Diffraction Anomalous Fine Structure (DAFS) experiments were performed on the same samples, providing the independent determination of the wurtzite lattice parameters a and c. The remarkable agreement between Raman and X-ray data stands out the suitability of polar vibrational modes for the determination of strain in nanostructures. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
In situ synchrotron characterization of mechanically activated self-propagating high-temperature synthesis applied in Mo–Si system
1999
Abstract An original experiment was designed to monitor structural and thermal evolutions during the MASHS (Mechanically Activated Self-propagating High-temperature Synthesis) process in the Mo–Si system. Time-Resolved X-Ray Diffraction (TRXRD) coupled with an infrared imaging technique was performed to study, in situ, the formation of the α-MoSi2 phase in the combustion front. Despite a temporal resolution of 50 ms between two consecutive diffractograms, no intermediate phase was observed during the passage of the combustion front. The only reaction responsible for the self-sustentation is Mo+2Si→MoSi2 in the primary zone inside the combustion wave. The mechanical activation was found to i…