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showing 10 items of 6843 documents
Structural characterization of Nigerian coals by X-ray diffraction, Raman and FTIR spectroscopy
2010
Abstract The structural parameters of six Nigerian coals were determined by X-ray diffraction, Raman and FTIR spectroscopy. This study reveals that the coals contain crystalline carbon of turbostratic structure with some amount of highly disordered amorphous carbon. The average lateral sizes ( L a ), stacking heights ( L c ) and interlayer spacing ( d 002 ) of the crystallite structures calculated from the X-ray intensities range from 16.47 to 25.70, 8.12 to 13.25 and 3.48 to 3.58 A, respectively. The L a values derived from the Raman spectra analyses using the classical linear relationship between 1/ L a and the D/G band ratio are higher (27.53–34.67 A) than values obtained from X-ray diff…
Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ra…
2017
The solid-state structure of star-shaped 2,4,6-tris{(E)-2-[4-(dimethylamino)-phenyl]ethenyl}-1,3,5-triazine is determined from a powder sample by exploiting the respective strengths of single-crystal three-dimensional electron diffraction and powder X-ray diffraction data. The unit-cell parameters were determined from single crystal electron diffraction data. Using this information, the powder X-ray diffraction data were indexed, and the crystal structure was determined from the powder diffraction profile. The compound crystallizes in a noncentrosymmetric space group,P212121. The molecular conformation in the crystal structure was used to calculate the molecular dipole moment of 3.22 Debye,…
Polarized Fourier transform infrared microscopy as a tool for structural analysis of adsorbates in molecular sieves
1992
Using FTIR microscopy with polarized IR radiation on silicalite I single crystals fully loaded with p-xylene, the existence of an ordered adsorbate could be proven for the first time by IR spectroscopy. By analyzing the polarized absorption bands the orientation of the p-xylene molecules relative to the host structure could be determined. The results agree well with structural data obtained from X-ray diffraction experiments. These first results suggest that polarized IR microscopy could develop into a powerful tool for the analysis of adsorbate structures, assisting in complete structure resolution by diffraction techniques
Vibrational Properties of InSe under Pressure: Experiment and Theory
1996
The pressure dependence of the phonon modes in the layered semiconductor γ-InSe has been investigated experimentally and theoretically for pressures up to 11 GPa. The mode Gruneisen parameters of all Raman-active zone-center phonons have been determined by Raman scattering under pressure. In addition, features corresponding to second and third-order scattering processes are apparent in the Raman spectra under resonance conditions, from which information about zone-edge modes can be obtained. For the assignment of the observed Raman features to vibrational modes we have calculated the phonon dispersion curves using a rigid-ion model including couplings to first-nearest neighbors and long-ran…
Fast algorithms for free-space diffraction patterns calculation
1999
Here we present a fast algorithm for Fresnel integral calculation. Some fast algorithms using the fast Fourier transform are analysed and their performance has been checked. These methods are of easy implementation, but are only valid for a specific range of distances. Fast algorithms based on the Fractional Fourier transform allow accurate evaluation of the Fresnel integral from object to Fraunhofer domain in a single step.
Snapshots of a solid-state transformation: Coexistence of three phases trapped in one crystal
2016
Crystal-to-crystal transformations have been crucial in the understanding of solid-state processes, since these may be studied in detail by means of single crystal X-ray diffraction (SCXRD) techniques. The description of the mechanisms and potential intermediates of those processes remains very challenging. In fact, solid-state transient states have rarely been observed, at least to a sufficient level of detail. We have investigated the process of guest extrusion from the non-porous molecular material [Fe(bpp)(HL)](ClO)·1.5CHO (bpp = 2,6-bis(pyrazol-3-yl)pyridine; HL = 2,6-bis(5-(2-methoxyphenyl)-pyrazol-3-yl)pyridine; CHO = acetone), which occurs through ordered diffusion of acetone in a c…
Mechanism of pulsed electron irradiation of the PLZT X/65/35 ceramics
2005
The comprehensive study of high-current pulsed electron irradiation effect on the structure and lattice dynamics as well as Atomic Force (AFM) and Laser Confocal Scanning microscope (LSCM) surface imaginaries of PLZT 8/65/35 ceramics have been performed. X-ray powder diffraction studies show the transformation of the cubic perovskite Pm-3m (Z = 1) into orthorhombic Pmmm (Z = 1) structure for the sample irradiated by one pulse (dose 6 × 1014 electrons/cm2) and into cubic Pm-3m with increased lattice volume and more ordered structure at irradiating by 10 and 100 pulses (dose 6 × 1015 and 6 × 1016 el/cm2). A consequence, the changes of number, intensity and phonon modes position occur in Raman…
Subwavelength Bessel beams in wire media
2013
Recent progress is emerging on nondiffracting subwavelength fields propagating in complex plasmonic nanostructures. In this paper, we present a thorough discussion on diffraction-free localized solutions of Maxwell’s equations in a periodic structure composed of nanowires. This self-focusing mechanism differs from others previously reported, which lie on regimes with ultraflat spatial dispersion. By means of the Maxwell–Garnett model, we provide a general analytical expression of the electromagnetic fields that can propagate along the direction of the cylinder’s axis, keeping its transverse waveform unaltered. Numerical simulations based on the finite element method support our analytical a…
Maximum entropy method : an unconventional approach to explore observables related to the electron density in phengites
2009
The maximum entropy method (MEM) is used here to get an insight into the electron density [rho(r)] of phengites 2M (1) and 3T, paying special attention to the M1-formally empty site and charge distribution. Room temperature single crystal X-ray diffraction data have been used as experimental input for MEM. The results obtained by MEM have been compared with those from conventional structure refinement which, in turn, has provided the prior-electron density to start the entropy maximization process. MEM reveals a comparatively non-committal approach, able to produce information related to the M1-site fractional occupancy, and yields results consistent with those from the difference Fourier s…
Structural, vibrational and electrical study of compressed BiTeBr
2016
Compresed BiTeBr has been studied from a joint experimental and theoretical perspective. Room-temperature x-ray diffraction, Raman scattering, and transport measurements at high pressures have been performed in this layered semiconductor and interpreted with the help of ab initio calculations. A reversible first-order phase transition has been observed above 6–7 GPa, but changes in structural, vibrational, and electrical properties have also been noted near 2 GPa. Structural and vibrational changes are likely due to the hardening of interlayer forces rather than to a second-order isostructural phase transition while electrical changes are mainly attributed to changes in the electron mobilit…