EXAFS and Near Edge Structure: Proceedings of the International Conference Frascati, Italy, September 13–17, 1982 PDF
Preview EXAFS and Near Edge Structure: Proceedings of the International Conference Frascati, Italy, September 13–17, 1982
27 Springer Series in Chemical Physics Edited by Robert Gomer '----------~ Springer Series in Chemical Physics Editors: V. I. Goldanskii R. Gomer F. P. Schafer J. P. Toennies Atomic Spectra and Radiative 16 Spectroscopy of Molecular Excitions Transitions By I. I. Sobelmann By V. L. Broude, E. I. Rashba, 2 Surface Crystallography by LEED E. F. Sheka Theory, Computation and Structural 17 Inelastic Particle-Surface Collisions Results. By M. A. Van Hove, S. Y. Tong Editors: E. Taglauer, W. Heiland 3 Advances in Laser Chemistry 18 Modelling of Chemical Reaction Editor: A. H. Zewail Systems Editors: K. H. Ebert, 4 Picosecond Phenomena P. Deuflhard, W. Jager Editors: C. V. Shank, E. P. Ippen, 19 Secondary Ion Mass Spectrometry S. L. Shapiro SIMS III 5 Laser Spectroscopy Editors: A. Benninghoven, J. Giber, Basic Concepts and Instrumentation J. Laszl6, M. Riedel, H. W. Werner By W. Demtroder 2nd Printing 20 Chemistry and Physics of Solid 6 Laser-Induced Processes in Surfaces IV Editors: R. Vanselow, Molecules .Physics and Chemistry R.Howe Editors: K. L. Kompa, S. D. Smith 21 Dynamics of Gas-Surface Interaction 7 Excitation of Atoms and Broadening Editors: G. Benedek, U. Valbusa of Spectral Lines By I. I. Sobelman, 22 Nonlinear Laser Chemistry L. A. Vainshtein, E. A. Yukov Multiple-Photon Excitation 8 Spin Exchange By V. S. Letokhov Principles and Applications in 23 Picosecond Phenomena III Chemistry and Biology Editors: K. B. Eisenthal, R. M. Hochstrasser, By Yu. N. Molin, K. M. Salikhov, W. Kaiser, A. Laubereau K. I. Zamaraev 24 Desorption Induced by Electronic 9 Secondary Ions Mass Spectrometry Transitions DIET I Editors: N. H. Tolk, SIMS II Editors: A. Benninghoven, M. M. Traum, J. C. Tully, T. E. Madey C. A. Evans, Jr., R. A. Powell, 25 Ion Formation from Organic Solids R. Shimizu, H. A. Storms Editor: A. Benninghoven 10 Lasers and Chemical Change 26 Semiclassical Theories of Molecular By A. Ben-Shaul, Y. Haas, Scattering By B. C. Eu, M. L. Sink K. L. Kompa, R. D. Levine 27 EXAFS and Near Edge Structure 11 Liquid Crystals of One-and Editors: A. Bianconi, L. Incoccia, S. Stipcich Two-Dimensional Order 28 Atom in the Strong Light Field Editors: W. Helfrich, G. Heppke By N. B. Delone, V. P. Krainov 29 Gas Flow in Nozzles 12 Gasdynamic Laser By S. A. Losev By U. Pirumov, G. Roslyakov 13 Atomic Many-Body Theory 30 Theory of Slow Atomic Reactions By I. Lindgren, J. Morrison By E. E. Nikitin, S. Va. Umanskii 14 Picosecond Phenomena II 31 Reference Data on Atomic and Molecular Editors: R. M. Hochstrasser, Physics By A. A. Radzig, B. M. Smirnov W. Kaiser, C. V. Shank 32 Adsorption Processes on Semiconductor 15 Vibrational Spectroscopy of and Dielectric Surfaces I Adsorbates Editor: R. F. Willis By V. F. Kiselev, O. V. Krylov EXAFS and Near Edge Structure Proceedings of the International Conference Frascati, Italy, September 13 -17, 1982 Editors: A. Bianconi L. Incoccia S. Stipcich With 316 Figures Springer-Verlag Berlin Heidelberg New York Tokyo 1983 Professor Antonio Bianconi Dipartimento di Fisica, Universita di Roma, La Sapienza, P. Aldo Moro 2, 1-00185 Roma, Italy Dr. Lucia Incoccia PULS-CNR, Laboratori Nazionali di Frascati, P.O. Box 13, 1-00044 Frascati, Italy Dr. Stanislao Stipcich INFN, Laboratori Nazionali di Frascati, P.O. Box 13, 1-00044 Frascati, Italy Series Editors Professor Vitalii I. Goldanskii Professor Dr. Fritz Peter Schafer Institute of Chemical Physics Max-Planck-Institut flir Academy of Sciences Biophysikalische Chemie Vorobyevskoye Chaussee 2-b D-3400 G6ttingen-Nikolausberg Moscow V-334, USSR Fed. Rep. of Germany Professor Robert Gomer Professor Dr. J. Peter Toennies The James Franck Institute Max-Planck-Institut flir Str6mungsforschung The University of Chicago B6ttingerstraJ3e 6-8 5640 Ellis Avenue D-3400 G6ttingen Chicago, IL 60637, USA Fed. Rep. of Germany ISBN 978-3-642-50100-5 ISBN 978-3-642-50098-5 (eBook) DOI 10.1007/978-3-642-50098-5 Library of Congress Cataloging in Publication Data. International Conference on EXAFS and Near Edge Structure (1st: 1982 : Frascati, Italy). EXAFS and near edge structure. (Springer series in chemical physics; 27) Includes index. 1. Extended X-ray absorption fine structure-Congresses. 2. X-ray absorption near edge structure-Congresses. I. Bianconi, A. (Antonio), 1944-. II. Incoccia. L. (Lucia), 1950-. III. Stipcich, Stanislao. IV. Title. V. Title: E.X.A.F.S. and near edge structure. VI. Series. QC482.S6I56 1982 537.5'352 83-4761 This work is subject to copyright. All rights are reserved, whether the whole or part of the material is concerned, specifically those of translation, reprinting, reuse of illustrations, broadcasting, reproduction by photocopying machine or similar means, and storage in data banks. Under § 54 of the German Copyright Law where copies are made for other than private use, a fee is payable to "Verwertungsgesellschaft Wort", Munich. © by Springer-Verlag Berlin Heidelberg 1983 Softcover reprint of the hardcover 1st edition 1983 The use of registered names, trademarks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. Preface The field of X-ray spectroscopy using synchrotron radiation is growing so rapidly and expanding into such different research areas that it is now diffi cult to keep up with the literature. EXAFS and XANES are becoming interdis ciplinary methods used in solid-state physics, biology, and chemistry, and are making impressive contributions to these branches of science. The present book gives a panorama of the research activity in this field. It contains the papers presented at the International Conference on EXAFS and Near Edge Structure held in Frascati, Italy, September 13-17, 1982. This was the first international conference devoted to EXAFS spectroscopy (Extended X-ray Ab sorption Fine Structure) and its applications. The other topic of the con ference was the new XANES (X-ray Absorption Near Edge Structure), which in terms of experimental and theoretical developments finally appears to have left its infancy. The applications of EXAFS concern the determination of local structures in complex systems; we have therefore divided the subject matter into differ ent parts on various types of materials: amorphous metals, glasses, solu tions, biological systems, catalysts, and special crystals such as mixed valence systems and ionic conductors. EXAFS provides unique information for each kind of system, but the analysis of EXAFS data also poses special prob lems in each case. General problems of EXAFS data analysis are discussed, as well as developments in instrumentation for X-ray absorption using syn chrotron radiation and laboratory EXAFS. The book also covers related tech niques for local structure studies such as X-ray anomalous scattering, a new method using tunable synchrotron radiation and electron loss spectroscopies. The popularity which these new methods have attained was demonstrated by the large number of scientists who attended the conference from allover the world and the wide variety of systems studied. Plans "for a larger conference in Stanford in the summer of 1984 are an indication that the interest con tinues to grow. v The conference was planned by the Program Committee: A. Balzarotti (Italy), A. Bianconi (Italy), P. Eisenberger (USA), C.D. Garner (UK), S.S. Hasnain (UK), S. Mobilio (Italy), J.B. Pendry (UK), P. Rabe (W. Germany), D. Raoux (France), and E. Stern (USA), and the Advisory Committee: F. Bassani (Italy), B.W. Batterman (USA), A. Bienenstock (USA), J. Bordas (W. Germany), R. Hansel (W. Germany), S. Heald (USA), S. Hosoya (Japan), P. Lagarde (France), and A. Meisel (DDR), and arranged by the members of the Organizing Committee: A. Bianconi, E. Burattini, L. Incoccia, S. Mobilio, C. Natoli, A. Reale, A. Savoia and S. Stipcich. Our particular thanks go to L. Invidia and Mrs. M. Macri for bearing ~1rs. the heavy burden of running the Conference Secretariat. We gratefullyacknowl edge the sponsorshi p of the Uni vers ity of Rome "La Sapienza," the Consiglio Nazionale delle Ricerche, the Gruppo Nazionale di Struttura della Materia, and the Laboratori Nazionali di Frascati dell'INFN. Their financial support and the availability of their facilities were essen tial to the realization of the conference and the publication of this volume. Frascati, January 1983 A. Bianconi, L. Incoccia, and S. Stipcich VI Contents Introduction. Historical Perspective of EXAFS and Near Edge Structure Spectroscopy. By A. Bianconi .............•......................•...• Part I Theoretical Aspects of EXAFS and XANES The Transition Region Between XANES and EXAFS By J. B. Pendry (With 3 Fi gures) .. . . . . . . . . . . .. . .. . .. . . . . . . . . . . . . . .. 4 Bond Angle Determination by EXAFS: A New Dimension By B. -K. Teo (With 7 Fi gures) ..•.•...............•............... , 11 Role of Inelastic Effects in EXAFS By J.J. Rehr and S.-H. Chou (With 6 Figures) 22 Relaxation Effects in Inner-Shell Photoemission and Absorption By G. Wendin (With 6 Figures) ..................................... 29 Multiple Scattering Calculations of XANES By P.J. Durham (With 4 Figures) ................................... 37 Near Edge Absorption Structure in the Framework of the Multiple Scattering Model. Potential Resonances or Barrier Effects? By C.R. Natoli (With 4 Figures) . ........ .... ......... ...... ....... 43 Bond Length Determination Using XANES. By A. Bianconi, M. Dell 'Ariccia, A. Gargano, and C.R. Natoli (With 2 Figures) ...................... 57 Double Ionization in Inner Shells. By E. Bernieri, E. Burattini, N. Cavallo, M.R. Masullo, A. Morone, R. Rinzivillo, C.R. Natoli, L. Palladino, and A. Reale (With 2 Figures) ....................... 62 Part /I EXAFS Data Analysis The Reliability of ab initio Calculations in Extracting Structural Information from EXAFS By R.F. Petti fer and A.D. Cox (With 4 Figures) ... .......... ....... 66 EXAFS Analysis in Anisotropic Systems. By P. Rabe (With 4 Figures) 73 EXAFS in Metallurgy By E. Dartyge, A. Fontaine, and J. Mimault (With 7 Figures) 80 The Effect of the Noise on the Structural Parameters Deduced by EXAFS By S. Mobilio and L. Incoccia (With 3 Figures) ................•.•. 87 Debye-Waller Factors in R-space Analysis By L. Incoccia and S. Mobilio (With 4 Figures) 91 VII Thickness Effects on the Determination of EXAFS Amplitudes By J. Goulon, C. Goulon-Ginet, R. Cortes, and J.M. Dubois (With 1 Figure) ................................................... 96 Thickness Effects in X-Ray Absorption Measurements By S.M. Heald (With 2 Figures) .................................... 98 Interference and Multiple Scattering Effects in Porphyrinic Complexes By J. Goulon, P. Friant, J.L. Poncet, R. Guilard, J. Fischer, and L. Ricard (With 3 Figures) ........................................ 100 Multiple Scattering Effects in the EXAFS of Fe and TiFe. By N. Motta, M. De Crescenzi, and A. Balzarotti (With 6 Figures) •..••...•.••... 103 A Model Comparison Between EXAFS and X-Ray Scattering By R. Frahm, R. Haensel, and P. Rabe (With 2 Figures) 107 EXAFS Database and Program Library. By E. Pantos and D. Firth 110 Regular Methods in Real-Space Analysis of EXAFS. By Yu.A. Babanov, V.V. Vasin, A.L. Ageev, and N.V. Ershov ........................... 112 Regular Methods of Solving Inverse Problems in Spectroscopy By V.V. Vasin ..................................................... 114 Part III XANES XANES Spectroscopy for Local Structures in Complex Systems By A. Bianconi (With 13 Figures) .................................. 118 Experimental and Theoretical XANES Studies of Selected Vanadium Compounds. By J. Wong, F.W. Lytle, R.P. Messmer, and D.H. ~1aylotte (With 7 Figures) .................................................. 130 X-Ray Absorption of Crystalline Titanium Compounds: Evidence of Electronic Relaxation Effects. By A. Balzarotti (With 7 Figures) 135 Application of XANES to the Study of AsF5-Graphite Intercalation Compounds. By S.M. Heald, H.A. Goldberg, and I.L. Kalnin (With 1 Figure) ................................................... 141 XANES of 3d Elements: Effects of Local Symmetry Evidenced Using High-Resolution Spectra. By J. Petiau and G. Calas (With 3 Figures). 144 The Adsorption of Oxygen on Nickel (001) Studied by XANES By D. Norman, P.J. Durham, J.B. Pendry, J. Stohr, and R. Jaeger (With 2 Figures) .................................................. 146 Near Edge Structure in Cerium and Cerium Compounds. By B. Lengeler, G. Materlik, and J.E. MUller (With 3 Figures) ..................... 150 XANES at High-Pressure Phase Transitions. By R. Ingalls, J.M. Tranquada, J.E. Whitmore, and E.D. Crozier (With 3 Figures) .................. 153 Near Edge and EXAFS Studies of Amorphous Pd-Ge and Ni-Zr Alloys By P.H. Gaskell, D.M. Glover, A.K. Livesey, P.J. Durham, and G.N. Greaves (With 6 Figures) ..................................... 156 XANES Determination of V-Mixed Valence State in (V205)x(P205)100-x Binary Oxide Glasses. By I. Davoli, S. Stizza, M. Benfatto, 0. Gzowski, L. Murawski, and A. Bianconi (With 3 Figures) ......... 161 VIII L Edge Absorption Systematics of Some Transition-Metal (Pd,Ag), Main-Group-Metal (Sn,In) and Ionic (CsI) Systems By T. K. Sham (Wi th 4 Fi gures) . .. . . . . . . . . . . . . • . . • •• . . . . . . . . . . • . . . .. 165 X-Ray Absorption Spectra of Ruthenium L Edges in Ru(NH3)6C13 By T.K. Sham and B.S. Brunschwig (With 3 Figures) ................. 168 Study of XANES at the K Absorption Edge in Some 3d Compounds By S.G. Saxena, H.S. Chauhan, S. Chandra, and K.B. Garg (With 2 Figures) .................................................. 171 Generalized Oscillator Strength for K-Shell Near Edge Structures in N2 By R. Camilloni, E. Fainelli. G. Petrocelli, and G. Stefani (With 1 Figure) ................................................... 174 High-Resolution Analysis of the L2 3 White Lines of Pd By L. Incoccia, S. Mobilio, M. Benfatto, 1. Davoli, S. Stizza, and A. Bi anconi (Wi th 2 Fi gures) . .. . . . . .. . . . . . . .. . . .. . . . . .. . .. . . .. 177 Part I V Special Crystalline Systems Structural Studies of Superionic Conduction By T.M. Hayes and J.B. Boyce (With 4 Figures) 182 EXAFS and Near Edge Structures in Mixed Valent Sml-xYxS and the Energy Threshold Puzzle By J.B. Boyce, R.M. Martin, and J.W. Allen (With 3 Figures) 187 High-Pressure EXAFS Study on Mixed Valent SmS By G. Krill, J.P. Kappler, and J. Rohler (With 2 Figures) ......... 190 Peculiarities of the EXAFS Spectra of III-VI Layered Compounds By M. Piacentini (With 8 Figures) ................................. 193 EXAFS Studies of Disorder in Crystalline Solids. By C.R.A. Catlow, A.V. Chadwick, G.N. Greaves, and L.M. Moroney (With 3 Figures) 200 EXAFS Studies of Krypton Atoms in Matrices of Argon and Nitrogen By W. Malzfeldt, W. Niemann, P. Rabe, and N. Schwentner (With 6 Figures) .................................................. 203 EXAFS and XANES Investigations of Trace V and Ti in Coal. By J. Wong, D.H. Maylotte, F.W. Lytle, R.B. Greegor, and R.L. St. Peters (Wi th 4 Fi gures) . . . . . . . . . .. . . . .. . . . . . . . . . . . . . . . . . .. . .. . . . . .. .. . . .. 206 Characterization of the Valence States of Iron in Spinels by X-Ray Absorption and Emission Spectroscopy. By D. Le Calonnec, J. DUrr, B. Hannoyer, M. Lenglet, G. Calas, and J. Petiau (With 2 Figures) • 210 High-Pressure Study of LIII Absorption Edges of Rare-Earth Mixed Valence Systems. By J. Rohler, G. Krill, J.P. Kappler, and M.F. Ravet (With 3 Fi gures) ... .. . .. . . . . . . . .. . . . . . . . .. . .. . .. . . . . . . . . . . .. . . . . .. 213 EXAFS of Antimony LIII Edge of Ferroelectric SbSI Above the Phase Transition Temperature. By E. Burattini, N. Cavallo, G. Cappuccio, G. Dalba, P. Fornasini, M. Grandolfo, P. Vecchia, and Sh.M. Efendiev (With 3 Figures) .................................................. 216 Structure of LaNi02 by EXAFS and X-Ray Diffraction: Local Environment of Ni+1 By P. Levitz, M. Crespin, and L. Gatineau (With 2 Figures) ........ 219 IX EXAFS Study of the Disorder Effect Induced in Layered MnPS3 by Intercalation of Cations. By A. Michalowicz, G. Vlaic, R. Clement, and Y. r4athey (With 2 Figures) .................................... 222 Structural Properties of Cd1-xMnxTe by EXAFS. By F. Antonangeli, A. Balzarotti, N. Motta, M. Piacentini, A. Kisiel, M. Zimnal- Starnawska, and W. Giriat (With 3 Figures) ........................ 224 Oxidation States of Nickel in Reduced Phases of LaNi03 by XANES and EXAFS By M. Crespin, P. Levitz, and L. Gatineau (With 4 Figures) ........ 228 Part V Liquids and Disordered Systems Application of EXAFS and XANES to Structural Studies of Metallic Glasses By D. Raoux, A.-M. Flank, and A. Sadoc (With 3 Figures) ........... 232 EXAFS and X-Ray Diffraction in Solutions By G. Licheri and G. Pinna (With 3 Figures) 240 Local Order in Oxide Glasses. By G.N. Greaves (With 5 Figures) 248 EXAFS and XANES Spectra of Calcium Silicate Glasses. By R.G. Geere, P.H. Gaskell, G.N. Greaves, J. Greengrass, and N. Binstead (With 4 Figures) .................................................. 256 EXAFS and XANES Investigation of the Coordination of Technetium in Borosilicate Glass. By M. Antonini, C. Caprile, A. Merlini, J. Petiau, and F.R. Thornley (With 3 Figures) ..................... 261 Germanium Environment in Simple and Multi-Component Oxide Glasses By C. Lapeyre, J. Petiau, and G. Calas (With 1 Figure) ............ 265 Local Structure in Mixed Electrolytes. By F. Aliotta, G. Galli, G. Maisano, P. Migliardo, and C. Vasi (With 2 Figures) ............ 268 Lattice Relaxation Around aBr- Ionin KC11-xBrx' By T. Murata, P. Lagarde, A. Fontaine, and M. Raoux (With 3 Figures) ............ 271 Elastic Core Effect in Isovalent Solid Solutions. By A. Craievich, E. Dartige, A. Fontaine, and D. Raoux (With 2 Figures) ............ 274 Transition-Metal and Metalloid Contributions to EXAFS in Amorphous Alloys and Crystalline Compounds. By G.S. Cargill III, W. Weber, and R. F. Boehme (With 3 Fi gures) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. 277 EXAFS Studies of Glassy Ni66B33: A Multi-Shell Modeling of the Ni-Ni Distribution. By J. Wong (With 5 Figures) ......................... 280 EXAFS Study of C01-xBx Glasses. By J.M. Dubois, J. Goulon, G. Le Caer, and P. Lagarde (With 6 Figures) ................................... 284 EXAFS on (AgI)x(A920 n B203)1-x Superionic Glasses. By G. Dalba, A. Fontana, P. Fornasini, G. Mariotto, F. Rocca, E. Bernieri, M.R. Masullo, and A. Morone (With 4 Figures) ••••.•...•••....•..... 290 Short-Range Order in Fe78-xNixB18Mo4 (x = 38,20,10,0) Metallic Glasses as Deduced by EXAFS Data. By F. Comin, L. Incoccia, S. Mobilio, and N. Motta (With 1 Fi gure) . . . . .. . . . . . . . .. . .. . ... . . . . . . .. . .. . .. .. 292 x
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