title: Structure determination from XAFS using high-accuracy measurements of x-ray mass attenuation coefficients of silver, 11 keV-28 keV, and development of an all-energies approach to local dynamical analysis of bond length, revealing variation of effective thermal contributions across the XAFS spectrum.
abstract: We use the x-ray extended range technique (XERT) to experimentally determine the mass attenuation coefficient of silver in the x-ray energy range 11 kev-28 kev including the silver K absorption edge. The results are accurate to better than 0.1%, permitting critical tests of atomic and solid state theory. This is one of the most accurate demonstrations of cross-platform accuracy in synchrotron studies thus far. We derive the mass absorption coefficients and the imaginary component of the form factor over this range. We apply conventional XAFS analytic techniques, extended to include error propagation and uncertainty, yielding bond lengths accurate to approximately 0.24% and thermal Debye-Waller parameters accurate to 30%. We then introduce the FDMX technique for accurate analysis of such data across the full XAFS spectrum, built on full-potential theory, yielding a bond length accuracy of order 0.1% and the demonstration that a single Debye parameter is inadequate and inconsistent across the XAFS range. Two effective Debye-Waller parameters are determined: a high-energy value based on the highly-correlated motion of bonded atoms (σ(DW) = 0.1413(21) Å), and an uncorrelated bulk value (σ(DW) = 0.1766(9) Å) in good agreement with that derived from (room-temperature) crystallography.
authors.affiliation: School of Physics, University of Melbourne, Victoria 3010, Australia.
authors.forename: L J
authors.initials: LJ
authors.lastname: Tantau
authors.forename: C T
authors.initials: CT
authors.lastname: Chantler
authors.forename: J D
authors.initials: JD
authors.lastname: Bourke
authors.forename: M T
authors.initials: MT
authors.lastname: Islam
authors.forename: A T
authors.initials: AT
authors.lastname: Payne
authors.forename: N A
authors.initials: NA
authors.lastname: Rae
authors.forename: C Q
authors.initials: CQ
authors.lastname: Tran