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      1. Naturvetenskap och teknik
      2. Matematik och naturvetenskap
      3. Kemi

      International Tables for Crystallography, Volume I

      X-ray Absorption Spectroscopy and Related Techniques

      AvChristopher Chantler,Bruce Bunker

      Inbunden, Engelska, 2024

      Del i serien IUCr Series. International Tables for Crystallography

      4 537 kr

      Beställningsvara. Skickas inom 5-8 vardagar. Fri frakt över 249 kr.

      Beskrivning

      X-ray absorption spectroscopy and X-ray emission spectroscopy are complementary to crystallographic methods, particularly for materials science and the study of nanostructure and systems with partial disorder and partial local order, including solutions, gases, liquids, glasses and powders.This new volume of International Tables for Crystallography has nine parts and over 150 chapters contributed by a wide range of international experts. Part 1 provides a brief overview and introduction to the background of X-ray absorption spectroscopy (XAS) and experimental facilities.Part 2 discusses the quantum theory of XAS and related approaches.Part 3 describes both standard and advanced experimental methods used in XAS, X-ray emission spectroscopy (XES) and related techniques.Part 4 covers both standard and more advanced pre-processing of data.Part 5 gives an extensive overview of the analysis of experimental data.Part 6 provides details of the major software packages for data collection, reduction and analysis.Part 7 outlines the importance in science, reporting and hypothesis testing of the exchange of input and processed output data, and data deposition. It also presents excerpts of tables of data and supplementary material for XAS, pre-edge studies, X-ray absorption near-edge spectroscopy (XANES) and X-ray absorption fine structure (XAFS) studies. These tables are also available in full as online supporting information.Part 8 explores a wide range of applications of XAS in fields including materials science, physics, chemistry, biology, earth sciences, catalysis and cultural heritage.Part 9 presents definitions of the terms and quantities used, as developed by the International Union of Crystallography's Commission on XAFS.The volume has been written for the worldwide XAS community of thousands of practitioners, beamline scientists, experts and academics, and for the novice user who wishes to know what XAS and XES can do for them and how they may use these techniques for their particular purposes. The volume is therefore intended to be a self-contained, authoritative reference work that can also be used for training, learning or teaching, providing practical guidance for readers of all levels of experience.More information on the volumes in the series International Tables for Crystallography can be found at https://it.iucr.org.

      Produktinformation

      • Utgivningsdatum:2024-08-01
      • Mått:224 x 279 x 58 mm
      • Vikt:3 221 g
      • Format:Inbunden
      • Språk:Engelska
      • Serie:IUCr Series. International Tables for Crystallography
      • Antal sidor:1 088
      • Förlag:John Wiley & Sons Inc
      • ISBN:9781119433941

      Utforska kategorier

      • Kemi inom Naturvetenskap och teknik

      Innehållsförteckning

      • Part 1. Introduction1.1. Overview of International Tables for Crystallography Volume I1.2. Facilities1.3. Deposition of XAFS data1.4. Perspectives for the future for X-ray absorption spectroscopy and related techniquesPart 2. Theory2.1. X-ray interactions with matter2.2. Tensorial interactions of X-rays2.3. Multiple-scattering theory of X-ray absorption spectroscopy as a structural tool2.4. Multiplet approaches in X-ray absorption spectroscopy2.5. XANES: theory and approaches2.6. EXAFS: theory and approaches2.7. Pre-edge structure, selection rules and quadrupole contributions2.8. XAFS with secondary process modalities and introduction to fluorescence and nonradiative processes2.9. Inelastic scattering of electrons in solids2.10. Green’s functions applied to the theory of spectroscopy2.11. Finite-difference method for the calculation of X-ray spectroscopies2.12. Density-functional theory approaches to XAS in solids2.13. Core-hole potentials and related effects2.14. Thermal effects on EXAFS2.15. Relativistic effects on energies, transitions and basis states2.16. X-ray linear dichroism: dependence of XAFS on the orientation of the sample with respect to the incoming radiation2.17. Magnetic ordering and its influence on X-ray spectroscopies2.18. Magnetic X-ray techniques2.19. Inelastic X-ray scattering2.20. X-ray excited optical luminescence2.21. Diffraction anomalous fine structure: basic formalism2.22. Combined approaches and challenges: XAS and UV–visible and vibrational spectroscopy2.23. Combined approaches and challenges: XAS and X-ray diffraction2.24. Sum rules for the analysis of nuclear resonant absorption spectra2.25. Significance and tables of key physico-chemical parametersPart 3. Experimental methods3.1. X-ray sources3.2. Synchrotron sources3.3. Beamlines3.4. Bragg crystal monochromators3.5. Grating-based monochromators3.6. Energy-scanning and energy-dispersive spectrometers for XAFS3.7. Beam drift, control and polarization3.8. Micro- and nano-XAFS: spatially resolved XAFS3.9. X-ray focusing methods for X-ray absorption spectroscopy3.10. Control of X-ray polarization3.11. Mechanical stability of fast hard X-ray spectroscopy beamlines3.12. Sample preparation3.13. Sample-thickness effects3.14. Accurate data: mapping sample absorption and thickness effects3.15. Liquids and gels3.16. Solutions3.17. Gases3.18. Thin and ultrathin films and multilayers3.19. Ultradilute systems3.20. Mixed-phase heterogeneity in solutions3.21. Biological samples3.22. Surfaces3.23. Radioactive samples3.24. XAS cryostats and cryogenic studies3.25. Cells for spectroscopy of fluids at elevated pressure and temperature3.26. In situ and operando catalysis: instrumentation and experimental setups3.27. Electrochemical cells for in situ XAS studies3.28. Soft X-ray absorption spectra3.29. XAFS and thermodynamic variables  to investigate matter3.30. Extreme conditions: high pressure/high temperature3.31. Electron yield: total, Auger and photoemission3.32. Experimental apparatuses for ReflEXAFS studies3.33. X-ray magnetic circular dichroism3.34. Diffraction anomalous fine structure: experiment and data analysis3.35. X-ray fluorescence detection for EXAFS3.36. Ion-chamber detectors3.37. Nonlinearities in solid-state fluorescence detectors3.38. Harmonic contamination and its effects on measurements3.39. Daisy wheels and the monitoring, measurement and correction of harmonic contamination and fluorescence background3.40. Special considerations for insertion-device beamlines3.41. Geometry for data collection3.42. Energy calibration for X-ray spectroscopy using powder and single-crystal standards3.43. The X-ray extended-range technique for higher accuracy measurements and higher significance of X-ray absorption spectroscopy results3.44. Self-absorption corrections3.45. Bandwidth and divergence3.46. Multiple-sample approaches: standard downstream reference-sample calibrationand multiple active samples3.47. Projected roughness in X-ray absorption spectroscopy3.48. Other calibration and diagnostic tools3.49. Experimental arrangements for inelastic X-ray scattering spectroscopyPart 4. Spectral distortions and data pre-processing4.1. Spectral distortions and pre-processing of experimental data4.2. XAFS spectral distortions related to optics issues4.3. Sample-related issues4.4. Detector-related issues4.5. ReflXAFS data analysis4.6. Data acquisition and determination of precision and uncertainty4.7. Absolute measurement of X-ray absorption spectroscopyPart 5. Analysis of experimental data5.1. Background removal5.2. Oversampling and conversion to k-space5.3. Fourier transforms in EXAFS5.4. Multiple-scattering EXAFS analysis5.5. Shake-up and shake-off processes5.6. Extraction of v: calibrations and limitations5.7. Goodness-of-fit measures in XAS, v2 calibrations and limitations, and hypothesis testing5.8. Statistical measures of confidence5.9. Unknown systematic errors and their impact on the information content of the data5.10. Importance of theoretical calculations for phase shifts and amplitudes5.11. The cumulant approach and the ratio method5.12. Use of reference standards5.13. Nonlinear least-squares fitting5.14. Reverse Monte Carlo and molecular-dynamics approaches to EXAFS analysis5.15. Bayesian techniques: an overview5.16. Normalization of XANES spectra5.17. Fingerprinting: principal component analysis and linear combination fitting5.18. Statistical analysis in XANES spectroscopy5.19. Comparing XANES calculations with experimentPart 6. Packages and approaches for data collection and data reduction6.1. ATHENA and ARTEMIS6.2. EDA: EXAFS data-analysis software package6.3. ESTRA and FitEXA6.4. Exciting core-level spectroscopy6.5. EXCURVE6.6. The FDMNES code6.7. The FDMX code6.8. The FEFF code6.9. FitIt6.10. FPMS: full potential multiple scattering6.11. GNXAS. I. Phase shifts and signal calculations6.12. GNXAS. II. Structural refinement of experimental data6.13. IFEFFIT and LARCH6.14. LASE: Logiciel d’Analyse des Spectres Expe´rimentaux6.15. Multiplatform Applications for XAFS6.16. MXAN: a method for the quantitative structural analysis of the XANES energy region6.17. The OCEAN suite: core excitations6.18. PrestoPronto: a software package for large EXAFS data sets6.19. Real-Space X-ray Absorption Package6.20. SIXPACK: a graphical user interface for XAS analysis6.21. VIPER and XANES Dactyloscope6.22. WIEN2k: an augmented plane wave plus local orbital package for the electronic structure of solids6.23. xafsX: a program to process, analyse and reduce X-ray absorption fine-structure spectra6.24. XFIT6.25. XSpectra: a density-functional-theory-based plane-wave pseudopotential code for XANES calculationPart 7. Exchange of data and deposition7.1. Developing specifications for XAFS information interchange7.2. Validation procedures for XAFS7.3. The Open Source Database of the Japanese XAFS Society7.4. Tables and supplementary material for X-ray absorption spectroscopy, pre-edge, XANES and XAFSPart 8. Applications8.1. Photoexcitation processes in atoms8.2. Semiconductors8.3. Many-body quantum physics in XANES of highly correlated materials, mixed-valence oxides and high-temperature superconductors8.4. Magnetism and magnetic materials8.5. Liquids, glasses and amorphous solids8.6. X-ray absorption spectroscopy under extreme conditions of pressure8.7. Nuclear materials8.8. Surfaces and interfaces8.9. Nanoclusters8.10. Selected case studies in heterogeneous catalysis8.11. EXAFS applications in coordination chemistry8.12. Time-resolved optical pump/X-ray absorption spectroscopy probe 8.13. Metalloproteins and systems of biological relevance 8.14. Applications of XAS in earth sciences 8.15. Environmental applications of X-ray spectroscopy 8.16. The use of XAS and related methods in cultural heritage investigations 8.17. Studies of fundamental photoexcitation and photoelectron-scattering processes 8.18. Quick EXAFS studies in catalysis Part 9. Definitions9.1. X-ray absorption spectroscopy definitions
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