Search results for "Roca"
showing 10 items of 1893 documents
Automated Electron Diffraction Tomography
2012
Ab-initio structure analysis by electron diffraction is hampered by two major problems: insufficient number of reflections sampled and an intensity alteration by dynamical scattering contribution or beam damage. Thus, in recent years the principles of automated diffraction tomography (ADT) allowing systematic reciprocal space sampling and automated data analysis were developed. Here the basic ideas of ADT and its general applicability will be discussed along with some examples of solved structures.
Automated diffraction tomography combined with electron precession: a new tool forab initionanostructure analysis
2009
AbstractThree-dimensional electron diffraction data was collected with our recently developed module for automated diffraction tomography and used to solve inorganic as well as organic crystal structuresab initio. The diffraction data, which covers nearly the full relevant reciprocal space, was collected in the standard nano electron diffraction mode as well as in combination with the precession technique and was subsequently processed with a newly developed automated diffraction analysis and processing software package. Non-precessed data turned out to be sufficient forab initiostructure solution by direct methods for simple crystal structures only, while precessed data allowed structure s…
Structure solution with automated electron diffraction tomography data: different instrumental approaches
2011
Summary Over the past few years automated electron diffraction tomography has become an established technique for structure solution of nano-crystalline material. The intentional choice of an arbitrary tilt axis and thus, the use of nonoriented diffraction patterns (off-zone acquisition) together with fine equidistant sampling of the reciprocal space result in high quality intensity data sets. Coupling automated electron diffraction tomography with electron beam precession (Vincent & Midgley, 1994) enables sampling of intensities between the static slices of reciprocal space and therefore enhances the quality of intensity data further; relatively complex structures have been solved using 3D…
Dissecting the packing forces in mixed perfluorocarbon/aromatic co-crystals
2021
We carried out a systematic evaluation of the packing forces in co-crystals featuring monoiodo- and diiodo-perfluoroalkanes and 1,2,4-oxadiazoles through single crystal X-ray diffraction and theoretical analysis. The molecules assemble via a combination of halogen bonding and specific dispersive interactions involving the perfluorinated units. We quantitatively elucidated the nature and strength of such interactions through solid-state calculations and Hirshfeld surface analysis. One of the co-crystals, formed by two monoiodoperfluorodecane molecules, the longest perfluorinated chain ever solved at the atomic level, allowed us to fully highlight the role of fluorous interactions.
128-Channel Silicon Strip Detector Installed at a Powder Diffractometer
2004
Silicon strip detectors represent a new class of one-dimensional position-sensitive single photon counting devices. They allow a reduction of measurement time at the powder diffractometers by a factor up to 100 compared to instruments with a single counter, while maintaining comparable count statistics. Present work describes a 128-channel detector working with a standard diffractometer. The detector is 12.8 mm long and covers the angular range of 3.2 deg. We discuss the diffraction geometry in real and reciprocal space, the FWHM of diffraction peaks, and the background level. Measurements were made on standard samples and on complex samples of industrial importance (e. g., portland clinker…
Towards automated diffraction tomography. Part II--Cell parameter determination.
2008
Automated diffraction tomography (ADT) allows the collection of three-dimensional (3d) diffraction data sets from crystals down to a size of only few nanometres. Imaging is done in STEM mode, and diffraction data are collected with quasi-parallel beam nanoelectron diffraction (NED). Here, we present a set of developed processing steps necessary for automatic unit-cell parameter determination from the collected 3d diffraction data. Cell parameter determination is done via extraction of peak positions from a recorded data set (called the data reduction path) followed by subsequent cluster analysis of difference vectors. The procedure of lattice parameter determination is presented in detail f…
Acoustically tunable photonic band gap structures
2005
We discuss the formation of a tunable one-dimensional photonic band gap structure through the modulation of the resonance frequency of an optical microcavity by a surface acoustic wave (SAW). The microcavity consists of a λ/2 GaAs layer bounded by AlAs/GaAs Bragg mirrors. The SAW periodically modulates the optical thickness of the cavity layer, leading to a light dispersion relation folded within a mini-Brillouin zone (MBZ) defined by |k x |≤ π/λ SAW (k x denotes the photon wave vector component along the SAW propagation direction x-with-caret). In reflection and diffraction experiments, we observe photon modes bounding the gaps in the center and at the boundary of the MBZ as well as a reno…
Automated electron diffraction tomography - a new tool for nano crystal structure analysis
2011
Automated electron Diffraction Tomography (ADT) comprises an upcoming method for “ab intio” structure analysis of nano crystals. ADT allows fine sampling of the reciprocal space by sequential collection of electron diffraction patterns while tilting a nano crystal in fixed tilt steps around an arbitrary axis. Electron diffraction is collected in nano diffraction mode (NED) with a semi-parallel beam with a diameter down to 50 nm. For crystal tracking micro-probe STEM imaging is used. Full automation of the acquisition procedure allowed optimisation of the electron dose distribution and therefore analysis of highly beam sensitive samples. Cell parameters, space group and reflection intensitie…
Structural analysis of CdO layers grown on r-plane sapphire (011¯2) by metalorganic vapor-phase epitaxy
2004
Abstract High-quality fully relaxed CdO layers have been grown directly on r -plane sapphire by metalorganic vapor-phase epitaxy. The crystalline structure has been analyzed by high-resolution X-ray diffraction. The structural quality of the (0 0 1) oriented layers degrades as the growth temperature decreases, process which is accompanied by the appearance of pyramidal grains as revealed by scanning force microscopy. The lattice parameters, perpendicular and parallel to the sample surface, have been determined by means of reciprocal space maps taken on asymmetrical reflections and measurements of symmetrical reflections at different azimuths. The epitaxial relationships between the CdO laye…
Condensed phases in monolayers of a triple-chain lecithin on water
1994
Abstract A triple-chain phospholipid monolayer at the air-water interface is investigated by means of grazing incidence X-ray diffraction (GID). Analysis of the diffraction spot profiles parallel and perpendicular to the surface yields different ordered phases. On increasing the lateral pressure at different temperatures the hydrocarbon chains form tilted phases with a tilt toward the nearest neighbors and eventually a hexagonal lattice with vertical chain orientation.