Ultra-high temperature measuring techniques Final report
Real time technique for measurement of high temperature gases and spectroscopic techniques for temperature measurement of hot cesium seeded hydrogen
Freyheit, P. J.↗
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Unusual flat and extended morphology of intercalated Cu under MoS 2
We report a general method was developed to intercalate metals under layered materials through a controlled density of sputtered defects. The method has already been applied to study a range of metals intercalated under graphite, and different types of morphologies were realized. In the current work, we extend the method to the study of intercalation under MoS 2 , noting that work on this system is rather limited. We use Cu as the prototype metal for comparison with Cu intercalation under graphite. Although the growth conditions needed for intercalation under graphite and MoS 2 are similar, the type of intercalated phases is very different. Each Cu island that nucleates on top of MoS 2 during Cu deposition provides material that is transferred below MoS 2 through sputtered defects under the island base; this transfer results in a uniform intercalated Cu “carpet” morphology that extends over the mesoscale. On the contrary, Cu intercalation under graphite results in well separated, compact islands formed by monomer detachment from small Cu islands on top and transfer below through defects far from the islands. The structural techniques (scanning electron microscopy and atomic force microscopy) and spectroscopic techniques (x-ray photoelectron spectroscopy and energy-dispersive spectroscopy) are used for the characterization of the intercalated Cu layer.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Elucidating the speciation of extracted lanthanides by diglycolamides
Many studies over the past few decades have been devoted to addressing the application of diglycolamides (DGAs) for hydrometallurgical-based, f-element separations. Work to date has shown the molecular structure of a DGA derivative can have a significant impact on intra-lanthanide partitioning patterns. More recent studies have pushed towards probing the structure function relationship of the lanthanide-DGA complex to enable the design of more efficient lanthanide separation systems. Spectroscopic techniques, such as UV–Visible, Fourier Transformed Infrared Spectroscopy (FT-IR), Nuclear Magnetic Resonance (NMR), and Extended X-ray Absorption Fine Structure (EXAFS), provide information regarding the inner-sphere coordination of a given lanthanide-DGA complex. Scattering techniques, such as Dynamic Light Scattering (DLS), Small-Angle X-ray Scattering (SAXS), and Small-Angle Neutron Scattering (SANS), address nanoscale structures including aggregate sizes and morphology. Here, this review assesses the current state-of-knowledge regarding lanthanide-DGA hydrometallurgical (i.e., solvent extraction systems) interrogated using spectroscopic and scattering techniques to characterize the extracted Ln 3+ DGA species. Of particular interest to this review is the impact of varied diluents, inclusion and variation of phase modifiers, and DGA derivatization on system characteristics. While there has been extensive literature on the application of DGAs for f-element separations, the literature lacks a collective assessment of the speciation of Ln 3+ in the organic phase. This review provides new insights into the field of DGA separations, explicitly with an application to intra-lanthanide separations. Specifically, this review illustrates the importance of both the co-extraction anion (Cl - , NO 3 - , or ClO 4 - ) as it pertains to both the aggregate size and Ln 3+ distribution coefficient. It is evident the ability of the anion to disrupt the hydrogen bonding network limits both aggregate size and distribution coefficients according to the Hoffmeister series. This suggests the importance of the large, softer anions with a low charge-to-surface area ratio on encouraging hydrogen bond interactions. In addition, the co-extracted cation (H + vs Na + ) is important for mitigating transfer of Ln 3+ from the aqueous to the organic phase through extensive hydrogen bonding networks. These networks are responsible for forming supramolecular aggregates where a change in morphology is observed with increasing concentrations of H + and/or Ln 3+ in the organic phase.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Ring-Down Spectroscopy for Characterizing a CW Raman Laser
.A relatively simple technique for characterizing an all-resonant intracavity continuous-wave (CW) solid-state Raman laser involves the use of ring-down spectroscopy. As used here, characterizing signifies determining such parameters as threshold pump power, Raman gain, conversion efficiency, and quality factors (Q values) of the pump and Stokes cavity modes. Heretofore, in order to characterize resonant-cavity-based Raman lasers, it has usually been necessary to manipulate the frequencies and power levels of pump lasers and, in each case, to take several sets of measurements. In cases involving ultra-high-Q resonators, it also has been desirable to lock pump lasers to resonator modes to ensure the quality of measurement data. Simpler techniques could be useful. In the present ring-down spectroscopic technique, one infers the parameters of interest from the decay of the laser out of its steady state. This technique does not require changing the power or frequency of the pump laser or locking the pump laser to the resonator mode. The technique is based on a theoretical analysis of what happens when the pump laser is abruptly switched off after the Raman generation reaches the steady state. The analysis starts with differential equations for the evolution of the amplitudes of the pump and Stokes electric fields, leading to solutions for the power levels of the pump and Stokes fields as functions of time and of the aforementioned parameters. Among other things, these solutions show how the ring-down time depends, to some extent, on the electromagnetic energy accumulated in the cavity. The solutions are readily converted to relatively simple equations for the parameters as functions of quantities that can be determined from measurements of the time-dependent power levels. For example, the steady-state intracavity conversion efficiency is given by G1/G2 1 and the threshold power is given by Pin(G2/G1)2, where Pin is the steady-state input pump power immediately prior to abrupt switch-off, G1 is the initial rate of decay of the pump field, and G2 is the final rate of decay of the pump field. Hence, it is possible to determine all the parameters from a single ring-down scan, provided that the measurements taken in that scan are sufficiently accurate and complete.
Matsko, Andrey↗
Synchrotron based transient x-ray absorption spectroscopy for emerging solid-state energy materials
The rational design of cutting-edge materials for an efficient solar energy conversion process is a challenging task, which demands a fundamental understanding of the mechanisms operative during the photoinduced physical and chemical reactions. In response to these issues, progress in the field has steered attention toward the use of time-resolved spectroscopic techniques to resolve the multiple intermediate species involved in these photoinduced reactions. Thanks to the advent of pump–probe technique, which leads to the development of various time-resolved spectroscopic methods, significant progress has been made in understanding the photophysical and photochemical properties (e.g., excited state dynamics, charge transfer mechanism, charge separation dynamics, etc.) of energy materials. Synchrotron-based x-ray transient absorption (XTA) spectroscopy is one of the most important time-resolved techniques to unravel the direct correlation of the material structure with their photophysical properties owing to its unique capability in directly observing electronic and structural evolution simultaneously. As a result, the aim of this work is to provide a systematic overview of the recent progress in using XTA for capturing the structural dynamics associated with excited state and charge separation dynamics in emerging solid-state energy materials.
14 SOLAR ENERGY↗
A quasi-traditional spectroscopic radial velocity technique applied to the rotation of venus.
Photoelectric spectroscopic radial velocity technique to measure Venus rotation with precision
PLANETARY MOTION↗
On the Nature of Surface Defects Found in 2/0 N-Doped 9-Cell Cavities
In this contribution, we present a systematic study on the microstructure of 1.3 GHz 9-cell TESLA type SRF cavity, processed with 2/0 Nitrogen-doping surface treatment, to explain the premature quench phenomena commonly observed in N-doping treated cavities. The microstructure characterization was carried out using Secondary electron images, advanced metallurgical techniques such as EBSD in parallel with chemical information obtained from spectroscopic techniques. The most remarkable difference is observed in the ends-cavities (1 and 9), which showed roughening of the surface, revealing a series of morphologies associated with Nb cubic phase. The cell-to-cell analysis also showed standard features such as pits with different geometry and distribution, located in grains and grain boundaries. The defects found in this system suggest that the standard electropolishing chemical etching was insufficient to eliminate history defects produced during the manufacture of the cavity, without discarding the role of the impurities, N and O, that could have induced the growth of these morphologies.
43 PARTICLE ACCELERATORS↗
Optical and electrical properties of thin superconducting films
Infrared spectroscopic techniques can provide a vital probe of the superconducting energy gap which is one of the most fundamental physical properties of superconductors. Currently, the central questions regarding the optical properties of superconductors are how the energy gap can be measured by infrared techniques and at which frequency the gap exists. An effective infrared spectroscopic method to investigate the superconducting energy gap, Eg, was developed by using the Bomem DA 3.01 Fourier Transformation Spectrophotometer. The reflectivity of a superconducting thin film of YBaCuO deposited on SrTiO3 was measured. A shoulder was observed in the superconducting state reflectance R(sub S) at 480/cm. This gives a value of Eg/kT(sub c) = 7.83, where k is the Boltzmann constant and T(sub c) is the superconducting transition temperature, from which, it is suggested that YBaCuO is a very strong coupling superconductor.
Covington, Billy C.↗
Chemistry of MOS-LSI radiation hardening
The objective of this task was to obtain chemical information on MOS test samples. Toward this end, high resolution X-ray photoemission spectroscopy (XPS) has been the primary techniques used to characterize the chemistry and structure of the SiO2/Si interface for a variety of MOS structures with differing degrees of susceptibility to damage by ionizing radiation. The major accomplishments of this program are: (1) the identification of a structurally distinct region of SiO2 in the near-interfacial region of thermal SiO2 on Si; (2) the identification in the near-interfacial region of SiO2 structural differences between radiation hard and soft gate oxides; (3) the direct observation of radiation-induced damage sites in thermal SiO2 with XPS using in situ electron stress; (4) the correlation of suboxide state distributions at the SiO2/Si interface with processing parameters and radiation susceptibility; (5) the development of a chemical mechanism for radiation-induced interface state generation in SiO2/Si structures; and (6) the development benign chemical profiling techniques which permit the investigation of oxide/semiconductor structures using surface sensitive electron spectroscopic techniques.
Grunthaner, P.↗
Exoplanet Imaging with CHARIS and Future Synergies with WFIRST CGI
The principal science goal of directly imaging exoplanets is spectroscopy. At Subaru, the SCExAO instrument uses the CHARIS integral field spectrograph (IFS) to take spectra of young, self-luminous companions and disks in the near-infrared. CHARIS provides both R70 and R20 spectral resolutions across the J, H, and K bands. Of the two, R20 is the primary observing mode, which provides both excellent spectral coverage of the companions and a larger bandpass for advanced speckle subtraction techniques. Looking to the future, the WFIRST CoronaGraph Instrument (CGI) is a technology demonstration for future missions whose spectroscopic techniques are rooted in what has been demonstrated at ground observatories. CGI will reach very high contrast in broadband light with advanced wavefront control and coronagraphy techniques, paving the way for characterizing Earth-like planets. The spectral resolution of CGI spectroscopic modes is R50 with 15% bandpasses from 600 to 970nm. The calibration, speckle subtraction, and spectral extraction methods for CGI spectroscopy has a strong heritage from techniques developed for SCExAO+CHARIS. We discuss such synergies between CHARIS and CGI characterization capabilities from both a science and engineering perspective, including the new Wollaston polarization upgrade to CHARIS.
Groff, Tyler D.↗
Time-dependent phenomena in correlated materials
Understanding time-dependent processes and light-matter interaction in strongly correlated materials, and the interplay between electronic, orbital, vibrational, and spin degrees of freedom, is a cornerstone of condensed matter. These mechanisms can be proven by measuring the response of the systems to time-dependent perturbations. The corresponding time scales are dictated by the way light couples to the different excitations, and how these excitations exchange energy and momentum. Our research advances our understanding of these processes, and the interpretation of different equilibrium and time-resolved spectroscopies. Our project encompasses two main themes: (i) developing and refining computational techniques to study non-equilibrium spectroscopies including non-perturbative effects and (ii) applications to non-equilibrium phenomena. We have developed a new computational approach that works directly in the time domain: by including all the degrees of freedom involved in the scattering process (e.g. electrons, photons, neutrons), we solve the time dependent problem: a faithful numerical simulation of the experiment. By measuring the energy and momentum of the outgoing particles, we can extract information about the energy and momentum absorbed by the system. Prior to our work, people attempting to model and calculate non-equilibrium spectral functions relied on a description of the scattering cross section based on a formulation in the frequency domain, a treatment that is extremely cumbersome and complex. Our technique works in and out of equilibrium and can reproduce spectra by several spectroscopic techniques, such as time-resolved photoemission, neutron scattering, Raman, X-ray spectroscopies (RIXS, Auger, XAS, XMCD), and, by not relying on analytical approximations, yields results that reveal novel overlooked transient mechanisms. These tools provide sorely needed intuition for understanding the phenomenology of strongly correlated materials and will help experimentalists in identifying signatures of relevant excitations in pump-probe experiments, such as those conducted in DOE supported facilities.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Shedding new light on gas dynamics
Modern laser-spectroscopic techniques usually incorporate one or more laser beams and depend on their radiative interaction with some spectroscopic feature of the gas. Attention is given to laser absorption, laser-induced fluorescence, Rayleigh scattering, and Raman scattering. Consideration is given to UV Rayleigh scattering applied to aerodynamic flows to obtain images of a supersonic boundary layer that show instantaneous turbulent structures at a level of detail not achieved by any other practical method.
Mckenzie, Robert L.↗
Spectroscopic and mechanical studies of lithium aluminoborate glasses doped with chromium ions
Aluminoborate glasses, doped with chromium ions, were prepared using melt quenching technique. Spectroscopic and mechanical tools were utilized to study the impact of B{sub 2}O{sub 3} substitution with Al{sub 2}O{sub 3} on the structure of the glass system. Infrared spectra uncovered that substitution of B{sub 2}O{sub 3} with Al{sub 2}O{sub 3} causes concealment of non-bridging oxygen NBOs and creation of inflexible AlO{sub 4} tetrahedral. The UV–Vis absorption spectra demonstrated a blue-shift of the optical absorption edge with increasing Al{sub 2}O{sub 3} content. The optical band gap was found to increase, while the refractive index diminished with addition of Al{sub 2}O{sub 3} content. The calculated crystalline field Dq, Racah parameters (B and C) and Dq/B indicated the diminishment in inter-electron repulsion with increasing the covalency. In particular, a value of Dq/B larger than 2.3 assures that chromium ions are in strong ligand field sites. The elastic moduli increase with increasing Al{sub 2}O{sub 3} content, due to the reduction NBOs and, consequently, the increased average bond connectivity.
36 MATERIALS SCIENCE↗
Protonated Nitrous Oxide, NNOH(+): Fundamental Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields
The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(subJ) quartic distortion constants agree with experiment to within 3%. The known gas phase O−H stretch of NNOH(+) is 3330.91 cm(exp−1), and the vibrational configuration interaction computed result is 3330.9 cm(exp−1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the ISM and the laboratory.
fundamental vibrational frequencies↗
Electronic and Vibrational Coherence in Heterogeneous Electron Transfer (Final Report)
Interfacial electron transfer reactions constitute key physical phenomena central to a variety of energy related transport and conversion processes such as catalysis, photocatalysis, photovoltaics, energy storage, molecular electronics, etc. Heterogeneous material systems like organic/inorganic interfaces are of particular interest because they provide great potential to tailor properties according to application specific requirements. While electron transfer dynamics has been studied intensively in heterogeneous systems many questions remain unanswered. The significance of electronic-vibrational coupling and coherence is one aspect that has yet to be fully explored. The objective of this project is to develop and implement new ultrafast spectroscopic techniques based on pump four-wave mixing spectroscopy (pump-FWM) for studying the dynamics of vibrational coupling and coherence in heterogeneous electron transfer (HET) at molecule/semiconductor interfaces. The implementation of the spectroscopic setup allows to explore different four-wave mixing techniques and thus to identify a suitable approach to study the significance of vibrational as well as electronic coherence in HET.
14 SOLAR ENERGY↗
Photophysics of nanographenes: from polycyclic aromatic hydrocarbons to graphene nanoribbons
Graphene quantum dots (GQDs) and nanoribbons (GNRs) are classes of nanographene molecules that exhibit highly tunable photophysical properties. There have been great strides in recent years to advance our understanding of nanographene photophysics and develop their use in light-harvesting systems, such as artificial photosynthesis. Here, we review the latest studies of GQDs and GNRs which have shed new light onto their photophysical underpinnings through computational and advanced spectroscopic techniques. We discuss how the size, symmetry, and shape of nanographenes influence their molecular orbital structures and, consequentially, their spectroscopic signatures. The scope of this review is to comprehensively lay out the general photophysics of nanographenes starting with benzene and building up to larger polycyclic aromatic hydrocarbons, GQDs, and GNRs. We also explore a collection of publications from recent years that build upon the current understanding of nanographene photophysics and their potential application in light-driven processes from display, lasing, and sensing technology to photocatalytic water splitting.
59 BASIC BIOLOGICAL SCIENCES↗
Adsorption Behavior of Organic Molecules: A Study of Benzotriazole on Cu(111) with Spectroscopic and Theoretical Methods
The adsorption of organic molecules on solid substrates is important to applications in fields such as catalysis, photovoltaics, corrosion inhibition, adhesion, and sensors. The molecular level description of the surface–molecule interaction and of the adsorption structures in these complex systems is crucial to understand their properties and function. Here, we present an investigation of one such system, benzotriazole (BTAH) on single-crystal Cu(111) in vacuum conditions. BTAH is the most widely used corrosion inhibitor for copper and thus a molecule of great industrial relevance. We show that the co-application of a wide range of spectroscopic techniques with theoretical methods provides unique insight in the description of the atomistic details of the adsorbed structures. Specifically, spectroscopic photoemission, absorption, and standing wave experiments combined with ab initio computational modeling allowed us to identify that benzotriazole forms overlayers of intact BTAH when deposited at low temperature, and it dissociates into BTA and H at room temperature and above. The dissociated molecule then forms complex structures of mixed chains and dimers of BTA bound to copper adatoms. Our work also reveals that copper adatoms at low concentrations, such as the theoretically predicted superstructures, cannot be resolved by means of current X-ray photoelectron spectroscopy as the modeled Cu 2p spectra are practically indistinguishable from those for a Cu surface without adatoms. Overall this study significantly deepens understanding of BTAH on Cu, a system studied for more than 50 years, and it highlights the benefits of combining spectroscopic and computational methods to obtain a complete picture of a complex adsorption system.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Interpretation of the X-ray spectra of solar active regions
This paper presents a review of recent analytical studies of the coronal X-ray spectrum below 25 A. The techniques used to compute the theoretical coronal spectrum, and the currently available atomic rate constant data are reviewed first. Spectroscopic techniques which have been proposed for the determination of coronal temperature and density structure, and the results derived from their application to coronal spectra are also reviewed. A number of coronal models based on X-ray observations have been developed recently, and the coronal temperature structure and composition predicted by these models is discussed, and compared with models of the corona and transition region derived from studies of the solar EUV spectrum.
Walker, A. B. C., Jr.↗