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NASA NTRS1984

Surface sensitive photoemission EXAFS: A new structural tool

A new technique for surface EXAFS has been developed. In this technique the absorption fine structure is observed by monitoring the photoelectrons emitted from core levels as a function of photon energy. The surface sensitivity is achieved by detecting elastic photoelectrons that escape to the vacuum from a few atomic layers near the surface. EXAFS from Mn 3p and F2s outer core levels in MnF2 were measured, the results were compared with transmission EXAFS from Mn ls core level and good agreement was found. This development is significant because: (1) almost all elements have suitable core levels of low binding energy; (2) since photopeaks from adjacent core levels do not cross as the photon energy is varied, the limitations imposed on other surface EXAFS techniques by this interference is removed. Auger electrons, which have fixed kinetic energies and so can cross photopeaks, will generally have low energies if they originate from outer core levels and be unlikely to appear in the EXAFS region of kinetic energies, i.e., in excess of about 50 eV; (3) VUV light is used, which greatly extends the usable range of photon energies; (4) more than one element in a solid may be studied with the same monochromator. The experiments were carried out on the VUV beam line U14A at NSLS.

Choudhary, K. M.↗

NASA NTRS1987

EXAFS: New tool for study of battery and fuel cell materials

Extended X ray absorption fine structure (EXAFS) is a powerful technique for probing the local atomic structure of battery and fuel cell materials. The major advantages of EXAFS are that both the probe and the signal are X rays and the technique is element selective and applicable to all states of matter. This permits in situ studies of electrodes and determination of the structure of single components in composite electrodes, or even complete cells. EXAFS specifically probes short range order and yields coordination numbers, bond distances, and chemical identity of nearest neighbors. Thus, it is ideal for structural studies of ions in solution and the poorly crystallized materials that are often the active materials or catalysts in batteries and fuel cells. Studies on typical battery and fuel cell components are used to describe the technique and the capability of EXAFS as a structural tool in these applications. Typical experimental and data analysis procedures are outlined. The advantages and limitations of the technique are also briefly discussed.

Mcbreen, James↗

NASA NTRS1989

Atomic environments in iron meteorites using EXAFS

Extended x ray absorption fine structure (EXAFS) is observed as a modulation on the high energy side of an x ray absorption edge. It occurs when the photo-ejected electron wave is scattered by neighboring atoms in a solid, and interference occurs between the outgoing and scattered waves. The result is that the absorption spectrum carries a signature that is characteristic of the identity and disposition of scattering atoms around the absorbing atom. Therefore, it may be shown that the Fourier transform of the normalized EXAFS can provide detailed information about the immediate environment of specific atoms in a solid and is ideally suited to the study of cosmic dusts. A study of cosmic dust was initiated using EXAFS and other techniques. The simplest type of cosmic material, namely iron meteorites, was investigated.

Cressey, G.↗

NASA NTRS1990

XANES and EXAFS study of Au-substituted YBa2Cu3O(7-delta)

The near-edge structure (XANES) of the Au L3 and Cu K edges of YBa2Au(0.3)Cu(2.7)O(7-delta) was studied. X ray diffraction suggests that Au goes on the Cu(1) site and XANES shows that this has little effect on the oxidation state of the remaining copper. The gold L3 edge develops a white line feature whose position lies between that of trivalent gold oxide (Au2O3) and monovalent potassium gold cyanide (KAu(CN)2) and whose intensity relative to the edge step is smaller than in the two reference compounds. The L3 EXAFS for Au in the superconductor resembles that of Au2O3. However, differences in the envelope of the Fourier filtered component for the first shell suggest that the local structure of the Au in the superconductor is not equivalent to Au2O3.

Ruckman, Mark W.↗

NASA NTRS1985

Iron impurities in Si3N4 processing

The atomic environment of iron impurities is investigated during the processing cycle of reaction-bonding silicon nitride (RBSN). Several analysis techniques are utilized, including X-ray photoelectron spectroscopy (XPS), extended X-ray absorption fine structure (EXAFS), and electron spin resonance (ESR), to examine iron impurities in the starting silicon powder, in sintered silicon compacts, and in RBSN materials. Results indicate that iron impurities in as-received metallurgical grade silicon powder are incorporated in the silicon bulk as a highly distorted FeSi2 compound. No surface iron or iron-based particulate is observed in the starting material. Upon sintering, the iron environment becomes an ordered FeSi2 structure. In the RBNS material, the FeSi2 structure is again distorted, as observed by both EXAFS and ESR.

Bouldin, C. E.↗

NASA NTRS1984

The nature of chemisorbed oxygen on Ni(100) and Cu(100)

Model calculations indicate two low-lying states for the interaction of O with Ni and Cu(100). The oxide state is approximately 1 eV more stable and its R(perpendicular) for Ni(100) is consistent with the experimental value for Ni(100), indicating only one type of stable chemisorption bond. This agrees with XPS (X-ray photoemission spectroscopy) and EXAFS (extended X-ray absorption fine structure) data for the observed LEED (low energy electron diffraction) structures. Interpretations of EELS (electron energy loss spectroscopy) data in terms of a radical state forthe p(2x2) and the oxide state for the c(2x2) structure must be seriously questioned.

Bauschlicher, C. W., Jr.↗

NASA NTRS1990

Solubility and partitioning of Ar in anorthite, diopside, forsterite, spinel, and synthetic basaltic liquids

The solubility and partitioning of Ar in natural anorthite, diopside, forsterite, spinel, and synthetic iron-free basaltic melts was investigated using a new technique that obviates the postquenching phase separation. It was found that the solubility of Ar in the minerals was surprisingly high. Moreover, the solubility of Ar in different samples of a particular mineral run in the same experiment varied more than the solubility in the same sample run in different experiments, suggesting that noble gases are held in lattice vacancy defects. Moreover, the results of TEM imaging revealed no anomalous microstructures, while EXAFS studies of some samples showed that Kr has no preferred site in the lattices, supporting the defect siting conclusion.

Broadhurst, C. Leigh↗

NASA NTRS1994

Raman structural studies of the nickel electrode

The objectives of this investigation have been to define the structures of charged active mass, discharged active mass, and related precursor materials (alpha-phases), with the purpose of better understanding the chemical and electrochemical reactions, including failure mechanisms and cobalt incorporation, so that the nickel electrode may be improved. Although our primary tool has been Raman spectroscopy, the structural conclusions drawn from the Raman data have been supported and augmented by three other analysis methods: infrared spectroscopy, powder X-ray Diffraction (XRD), and x-ray absorption spectroscopy (in particular EXAFS, Extended X-ray Absorption Fine Structure spectroscopy).

Cornilsen, Bahne C.↗

NASA NTRS2001

Interstellar X-Ray Absorption Spectroscopy of the Crab Pulsar with the LETGS

We study the interstellar X-ray absorption along the line of sight to the Crab Pulsar. The Crab was observed with the Low Energy Transmission Grating Spectrometer on the Chandra X-ray Observatory, and the pulsar, a point source, produces a full resolution spectrum. The continuum spectrum appears smooth, and we compare its parameters with other measurements of the pulsar spectrum. The spectrum clearly shows absorption edges due to interstellar Ne, Fe, and O. The O edge shows spectral structure that is probably due to O bound in molecules or dust. We search for near-edge structure (EXAFS) in the O absorption spectrum. The Fe L absorption spectrum is largely due to a set of unresolved discrete n=2-3 transitions in neutral or near-neutral Fe, and we analyze it using a new set of dedicated atomic structure calculations, which provide absolute cross sections. In addition to being interesting in its own right, the ISM absorption needs to be understood in quantitative detail in order to derive spectroscopic constraints on possible soft thermal radiation from the pulsar.

Paerels, Frits↗