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DOE OSTI2018

Systematic Quantum Cluster Typical Medium Method for the Study of Localization in Strongly Disordered Electronic Systems

Great progress has been made in recent years towards understanding the properties of disordered electronic systems. In part, this is made possible by recent advances in quantum effective medium methods which enable the study of disorder and electron-electronic interactions on equal footing. They include dynamical mean-field theory and the Coherent Potential Approximation, and their cluster extension, the dynamical cluster approximation. Despite their successes, these methods do not enable the first-principles study of the strongly disordered regime, including the effects of electronic localization. The main focus of this review is the recently developed typical medium dynamical cluster approximation for disordered electronic systems. This method has been constructed to capture disorder-induced localization and is based on a mapping of a lattice onto a quantum cluster embedded in an effective typical medium, which is determined self-consistently. Unlike the average effective medium-based methods mentioned above, typical medium-based methods properly capture the states localized by disorder. The typical medium dynamical cluster approximation not only provides the proper order parameter for Anderson localized states, but it can also incorporate the full complexity of Density-Functional Theory (DFT)-derived potentials into the analysis, including the effect of multiple bands, non-local disorder, and electron-electron interactions. After a brief historical review of other numerical methods for disordered systems, we discuss coarse-graining as a unifying principle for the development of translationally invariant quantum cluster methods. Together, the Coherent Potential Approximation, the Dynamical Mean-Field Theory and the Dynamical Cluster Approximation may be viewed as a single class of approximations with a much-needed small parameter of the inverse cluster size which may be used to control the approximation. We then present an overview of various recent applications of the typical medium dynamical cluster approximation to a variety of models and systems, including single and multiband Anderson model, and models with local and off-diagonal disorder. We then present the application of the method to realistic systems in the framework of the DFT and demonstrate that the resulting method can provide a systematic first-principles method validated by experiment and capable of making experimentally relevant predictions. We also discuss the application of the typical medium dynamical cluster approximation to systems with disorder and electron-electron interactions. Most significantly, we show that in the limits of strong disorder and weak interactions treated perturbatively, that the phenomena of 3D localization, including a mobility edge, remains intact. However, the metal-insulator transition is pushed to larger disorder values by the local interactions. We also study the limits of strong disorder and strong interactions capable of producing moment formation and screening, with a non-perturbative local approximation. Here, we find that the Anderson localization quantum phase transition is accompanied by a quantum-critical fan in the energy-disorder phase diagram.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The age and distance of the Kepler open cluster NGC 6811 from an eclipsing binary, turnoff star pulsation, and giant asteroseismology

We present the analysis of an eccentric, partially eclipsing long-period (P = 19.23 days) binary system KIC 9777062 that contains main-sequence stars near the turnoff of the intermediate-age open cluster NGC 6811. The primary is a metal-lined Am star with a possible convective blueshift to its radial velocities, and one star (probably the secondary) is likely to be a γ Dor pulsator. The component masses are 1.603 ± 0.006(stat.) ± 0.016(sys.) and 1.419 ± 0.003 ± 0.008 M{sub ⊙}, and the radii are 1.744 ± 0.004 ± 0.002 and 1.544 ± 0.002 ± 0.002 R{sub ⊙}. The isochrone ages of the stars are mildly inconsistent: the age from the mass–radius combination for the primary (1.05 ± 0.05 ± 0.09 Gyr, where the last quote was systematic uncertainty from models and metallicity) is smaller than that from the secondary (1.21 ± 0.05 ± 0.15 Gyr) and is consistent with the inference from the color–magnitude diagram (1.00 ± 0.05 Gyr). We have improved the measurements of the asteroseismic parameters Δν and ν {sub max} for helium-burning stars in the cluster. The masses of the stars appear to be larger (or alternately, the radii appear to be smaller) than predicted from isochrones using the ages derived from the eclipsing stars. The majority of stars near the cluster turnoff are pulsating stars: we identify a sample of 28 δ Sct, 15 γ Dor, and 5 hybrid types. We used the period–luminosity relation for high-amplitude δ Sct stars to fit the ensemble of the strongest frequencies for the cluster members, finding (m−M){sub V}=10.37±0.03. This is larger than most previous determinations, but smaller than values derived from the eclipsing binary (10.47 ± 0.05).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Substructure in the stellar halo near the Sun: II. Characterisation of independent structures

In an accompanying paper, we present a data-driven method for clustering in ‘integrals of motion’ space and apply it to a large sample of nearby halo stars with 6D phase-space information. The algorithm identified a large number of clusters, many of which could tentatively be merged into larger groups. The goal here is to establish the reality of the clusters and groups through a combined study of their stellar populations (average age, metallicity, and chemical and dynamical properties) to gain more insights into the accretion history of the Milky Way. To this end, we developed a procedure that quantifies the similarity of clusters based on the Kolmogorov–Smirnov test using their metallicity distribution functions, and an isochrone fitting method to determine their average age, which is also used to compare the distribution of stars in the colour–absolute magnitude diagram. Also taking into consideration how the clusters are distributed in integrals of motion space allows us to group clusters into substructures and to compare substructures with one another. We find that the 67 clusters identified by our algorithm can be merged into 12 extended substructures and 8 small clusters that remain as such. The large substructures include the previously known Gaia-Enceladus, Helmi streams, Sequoia, and Thamnos 1 and 2. We identify a few over-densities that can be associated with the hot thick disc and host a small metal-poor population. Especially notable is the largest (by number of member stars) substructure in our sample which, although peaking at the metallicity characteristic of the thick disc, has a very well populated metal-poor component, and dynamics intermediate between the hot thick disc and the halo. We also identify additional debris in the region occupied by Sequoia with clearly distinct kinematics, likely remnants of three different accretion events with progenitors of similar masses. Although only a small subset of the stars in our sample have chemical abundance information, we are able to identify different trends of [Mg/Fe] versus [Fe/H] for the various substructures, confirming our dissection of the nearby halo. We find that at least 20% of the halo near the Sun is associated to substructures. When comparing their global properties, we note that those substructures on retrograde orbits are not only more metal-poor on average but are also older. We provide a table summarising the properties of the substructures, as well as a membership list that can be used for follow-up chemical abundance studies for example.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

CMB lensing and Ly⁢ α forest cross bispectrum from DESI’s first-year quasar sample

The squeezed cross-bispectrum B κ,Ly α between the gravitational lensing in the cosmic microwave background and the 1D Ly α forest power spectrum can constrain bias parameters and break degeneracies between σ8 and other cosmological parameters. We detect B κ,Ly ⁢α with 4.8⁢σ significance at an effective redshift z eff =2.4 using Planck PR3 lensing map and over 280,000 quasar spectra from the Dark Energy Spectroscopic Instrument’s first-year data. We test our measurement against metal contamination and foregrounds such as Galactic extinction and clusters of galaxies by deprojecting the thermal Sunyaev-Zeldovich effect. Finally, we compare our results to a tree-level perturbation theory calculation and find reasonable agreement between the model and measurement.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Strong electrostatic adsorption of Pt onto SiO 2 partially overcoated Al 2 O 3 —Towards single atom catalysts

It is frequently desired to synthesize supported metal catalysts that consist of very small clusters or single atoms. In this work, we combine strong electrostatic adsorption (SEA) of H 2 PtCl 6 and engineered oxide supports to ultimately produce very small Pt clusters, including a large fraction of single Pt atoms. The supports are synthesized by depositing controlled amounts of SiO 2 onto Al 2 O 3 (SiO 2 @Al 2 O 3 ) that has been previously grafted with bulky organic templates. After the templates are removed, the oxide supports are largely negatively charged, like SiO 2 , but have small patches of positively charged Al 2 O 3 , derived from the regions previously covered by the template. The overall point of zero charge of these materials decreases from pH 6.4 for 1 cycle of SiO 2 deposition to a SiO 2 -like <2 for materials with more than 5 cycles of SiO 2 deposition. SEA at pH 4 on templated SiO 2 @Al 2 O 3 deposits from 1 wt. % to 0.05 wt. % Pt as the amount of SiO2 increases. Pt loadings drop to near zero in the absence of a template. The resulting Pt nanoparticles are generally <1 nm and have dispersion near 100% by CO chemisorption. Finally, CO DRIFTS shows that the CO nanoparticles become increasingly well defined and have a higher percentage of Pt single atoms as the amount of SiO 2 increases on the SiO 2 @Al 2 O 3 particles. Overall, this method of synthesizing patches of charge on a carrier particle appears to be a viable route to creating extremely highly dispersed supported metal catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

LICK INDICES AND SPECTRAL ENERGY DISTRIBUTION ANALYSIS BASED ON AN M31 STAR CLUSTER SAMPLE: COMPARISONS OF METHODS AND MODELS

Application of fitting techniques to obtain physical parameters—such as ages, metallicities, and α-element to iron ratios—of stellar populations is an important approach to understanding the nature of both galaxies and globular clusters (GCs). In fact, fitting methods based on different underlying models may yield different results and with varying precision. In this paper, we have selected 22 confirmed M31 GCs for which we do not have access to previously known spectroscopic metallicities. Most are located at approximately one degree (in projection) from the galactic center. We performed spectroscopic observations with the 6.5 m MMT telescope, equipped with its Red Channel Spectrograph. Lick/IDS absorption-line indices, radial velocities, ages, and metallicities were derived based on the EZ-Ages stellar population parameter calculator. We also applied full spectral fitting with the ULySS code to constrain the parameters of our sample star clusters. In addition, we performed χ{sub min}{sup 2} fitting of the clusters’ Lick/IDS indices with different models, including the Bruzual and Charlot models (adopting Chabrier or Salpeter stellar initial mass functions and 1994 or 2000 Padova stellar evolutionary tracks), the galev, and the Thomas et al. models. For comparison, we collected their UVBRIJK photometry from the Revised Bologna Catalogue (v.5) to obtain and fit the GCs’ spectral energy distributions (SEDs). Finally, we performed fits using a combination of Lick/IDS indices and SEDs. The latter results are more reliable and the associated error bars become significantly smaller than those resulting from either our Lick/IDS indices-only or our SED-only fits.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

CALIBRATIONS OF ATMOSPHERIC PARAMETERS OBTAINED FROM THE FIRST YEAR OF SDSS-III APOGEE OBSERVATIONS

The Sloan Digital Sky Survey III (SDSS-III) Apache Point Observatory Galactic Evolution Experiment (APOGEE) is a three-year survey that is collecting 10{sup 5} high-resolution spectra in the near-IR across multiple Galactic populations. To derive stellar parameters and chemical compositions from this massive data set, the APOGEE Stellar Parameters and Chemical Abundances Pipeline (ASPCAP) has been developed. Here, we describe empirical calibrations of stellar parameters presented in the first SDSS-III APOGEE data release (DR10). These calibrations were enabled by observations of 559 stars in 20 globular and open clusters. The cluster observations were supplemented by observations of stars in NASA's Kepler field that have well determined surface gravities from asteroseismic analysis. We discuss the accuracy and precision of the derived stellar parameters, considering especially effective temperature, surface gravity, and metallicity; we also briefly discuss the derived results for the abundances of the α-elements, carbon, and nitrogen. Overall, we find that ASPCAP achieves reasonably accurate results for temperature and metallicity, but suffers from systematic errors in surface gravity. We derive calibration relations that bring the raw ASPCAP results into better agreement with independently determined stellar parameters. The internal scatter of ASPCAP parameters within clusters suggests that metallicities are measured with a precision better than 0.1 dex, effective temperatures better than 150 K, and surface gravities better than 0.2 dex. The understanding provided by the clusters and Kepler giants on the current accuracy and precision will be invaluable for future improvements of the pipeline.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

A NEW REDDENING LAW FOR M4

We have used a combination of broadband near-infrared and optical Johnson-Cousins photometry to study the dust properties in the line of sight to the Galactic globular cluster M4. We have investigated the reddening effects in terms of absolute strength and variation across the cluster field, as well as the shape of the reddening law defined by the type of dust. All three aspects had been poorly defined for this system and, consequently, there has been controversy about the absolute distance to this globular cluster, which is closest to the Sun. Here, we determine the ratio of absolute to selective extinction (R{sub V} ) in the line of sight toward M4, which is known to be a useful indicator for the type of dust and therefore characterizes the applicable reddening law. Our method is independent of age assumptions and appears to be significantly more precise and accurate than previous approaches. We obtain A{sub V} /E(B - V) = 3.76 {+-} 0.07 (random error) for the dust in the line of sight to M4 for our set of filters. That corresponds to a dust-type parameter R{sub V} = 3.62 {+-} 0.07 in the Cardelli et al. reddening law. With this value, the distance to M4 is found to be 1.80 {+-} 0.05 kpc, corresponding to a true distance modulus of (m - M){sub 0} = 11.28 {+-} 0.06 (random error). A reddening map for M4 has been created, which reveals a spatial differential reddening of {delta}E(B - V) {>=} 0.2 mag across the field within 10' around the cluster center; this is about 50% of the total mean reddening, which we have determined to be E(B - V) = 0.37 {+-} 0.01. In order to provide accurate zero points for the extinction coefficients of our photometric filters, we investigated the impact of stellar parameters such as temperature, surface gravity, and metallicity on the extinction properties and the necessary corrections in different bandpasses. Using both synthetic ATLAS9 spectra and observed spectral energy distributions, we found similarly sized effects for the range of temperature and surface gravity typical of globular cluster stars: each causes a change of about 3% in the necessary correction factor for each filter combination. Interestingly, variations in the metallicity cause effects of the same order when the assumed value is changed from the solar metallicity ([Fe/H] = 0.0) to [Fe/H] = -2.5. The systematic differences between the reddening corrections for a typical main-sequence turnoff star in a metal poor globular cluster and a Vega-like star are even stronger ({approx}5%). We compared the results from synthetic spectra to those obtained with observed spectral energy distributions and found significant differences for temperatures lower than {approx}5000 K. We have attributed these discrepancies to the inadequate treatment of some molecular bands in the B filter within the ATLAS9 models. Fortunately, these differences do not affect the principal astrophysical conclusions in this study, which are based on stars hotter than 5000 K. From our calculations, we provide extinction zero points for Johnson-Cousins and Two Micron All Sky Survey filters, spanning a wide range of stellar parameters and dust types. These extinction tables are suited for accurate, object-specific extinction corrections.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The Evolution and Properties of Rotating Massive Star Populations

We investigate the integrated properties of massive (>10 M{sub ⊙}) rotating single-star stellar populations for a variety of initial rotation rates (v/v{sub crit}=0.0, 0.2, 0.4, 0.5, and 0.6). We couple the new MESA Isochrone and Stellar Tracks (MIST) models to the Flexible Stellar Population Synthesis (FSPS) package, extending the stellar population synthesis models to include the contributions from very massive stars (>100 M{sub ⊙}), which can be significant in the first ∼4 Myr after a starburst. These models predict ionizing luminosities that are consistent with recent observations of young nuclear star clusters. We also construct composite stellar populations assuming a distribution of initial rotation rates. Even in low-metallicity environments where rotation has a significant effect on the evolution of massive stars, we find that stellar population models require a significant contribution from fast-rotating (v/v{sub crit}>0.4) stars in order to sustain the production of ionizing photons beyond a few Myr following a starburst. These results have potentially important implications for cosmic reionization by massive stars and the interpretation of nebular emission lines in high-redshift star-forming galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Dust in and around galaxies: dust in cluster environments and its impact on gas cooling

Simulating the dust content of galaxies and their surrounding gas is challenging due to the wide range of physical processes affecting the dust evolution. Here we present cosmological hydrodynamical simulations of a cluster of galaxies, M 200,crit = 6×10 14 M &odot; , including a novel dust model for the moving mesh code AREPO. This model includes dust production, growth, supernova-shock-driven destruction, ion-collision-driven thermal sputtering, and high-temperature dust cooling through far-infrared reradiation of collisionally deposited electron energies. Adopting a rather low thermal sputtering rate, we find, consistent with observations, a present-day overall dust-to-gas ratio of ~2 × 10 -5 , a total dust mass of ~2×10 9 M &odot; , and a dust mass fraction of ~3 × 10 -6 . The typical thermal sputtering time-scales within ~100 kpc are around ~10 Myr, and increase towards the outer parts of the cluster to ~10 3 Myr at a cluster-centric distance of 1 Mpc. The condensation of gas-phase metals into dust grains reduces high-temperature metal-line cooling, but also leads to additional dust infrared cooling. The additional infrared cooling changes the overall cooling rate in the outer parts of the cluster, beyond ~1 Mpc, by factors of a few. This results in noticeable changes of the entropy, temperature, and density profiles of cluster gas once dust formation is included. The emitted dust infrared emission due to dust cooling is consistent with observational constraints.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Role of Metal–Organic Framework Topology on Thermodynamics of Polyoxometalate Encapsulation

Polyoxometalates (POMs) are discrete anionic clusters whose rich redox properties, strong Brønsted acidity, and high availability of active sites poise them as potent catalysts for oxidation reactions. Here, metal–organic frameworks (MOFs) have emerged as tunable, porous platforms to immobilize POMs, thus increasing their solution stability and catalytic activity. While POM@MOF composite materials have been widely used for a variety of applications, little is known about the thermodynamics of the encapsulation process. Here, we utilize an up-and-coming technique in the field of heterogeneous materials, isothermal titration calorimetry (ITC), to obtain full thermodynamic profiles (ΔH, ΔS, ΔG, K a ) of POM binding. Six different 8-connected hexanuclear Zr-MOFs were investigated to determine the impact of MOF topology (csq, scu, the) on POM encapsulation thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Nearby stellar substructures in the Galactic halo from DESI Milky Way Survey Year 1 Data Release

We report five nearby ($d_{\mathrm{helio}} < 5$ kpc) stellar substructures in the Galactic halo from a subset of 138 661 stars in the Dark Energy Spectroscopic Instrument (DESI) Milky Way Survey Year 1 Data Release. With an unsupervised clustering algorithm, HDBSCAN*, these substructures are independently identified in Integrals of Motion ($E_{\rm tot}$, $L_{\rm z}$, $\log {J_r}$, $\log {J_z}$) space and Galactocentric cylindrical velocity space ($V_{R}$, $V_{\phi }$, $V_{z}$). We associate all identified clusters with known nearby substructures (Helmi streams, M18-Cand10/MMH-1, Sequoia, Antaeus, and ED-2) previously reported in various studies. With metallicities precisely measured by DESI, we confirm that the Helmi streams, M18-Cand10, and ED-2 are chemically distinct from local halo stars. We have characterized the chemodynamic properties of each dynamic group, including their metallicity dispersions, to associate them with their progenitor types (globular cluster or dwarf galaxy). Our approach for searching substructures with HDBSCAN* reliably detects real substructures in the Galactic halo, suggesting that applying the same method can lead to the discovery of new substructures in future DESI data. With more stars from future DESI data releases and improved astrometry from the upcoming Gaia Data Release 4, we will have a more detailed blueprint of the Galactic halo, offering a significant improvement in our understanding of the formation and evolutionary history of the Milky Way Galaxy.

dynamics↗
DOE OSTI2022

Stabilization of Dinuclear Rhodium and Iridium Clusters on Layered Titanate and Niobate Supports

Atomically dispersed organometallic clusters can provide well-defined nuclearity of active sites for both fundamental studies as well as new regimes of activity and selectivity in chemical transformations. More recently, dinuclear clusters adsorbed onto solid surfaces have shown novel catalytic properties resulting from the synergistic effect of two metal centers to anchor different reactant species. Difficulty in synthesizing, stabilizing, and characterizing isolated atoms and clusters without agglomeration challenges allocating catalytic performance to atomic structure. Here, we explore the stability of dinuclear rhodium and iridium clusters adsorbed onto layered titanate and niobate supports using molecular precursors. Both systems maintain their nuclearity when Statistical analysis of HAADF-STEM images revealed that rhodium and iridium dimers had mean cluster-to-cluster distances very similar to what is expected from a random distribution of atoms over a large area, indicating that they are dispersed without aggregation. The stability of dinuclear rhodium clusters supported on titanate nanosheets was also investigated by X-ray absorption fine structure (EXAFS), DRIFTS, and first-principles calculations. Both X-ray absorption spectroscopy and HAADF-STEM simulations, guided by density functional theory (DFT)-optimized structure models, suggested that rhodium dimers adsorb onto the nanosheets in an end-on binding mode that is stable up to 100 degrees C under reducing conditions. Finally, this study highlights that crystalline nanosheets derived from layered metal oxides can be used as model supports to selectively stabilize dinuclear clusters, which could have implications for heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

FCC046: A CANDIDATE GASEOUS POLAR RING DWARF ELLIPTICAL GALAXY IN THE FORNAX CLUSTER

FCC046 is a Fornax Cluster dwarf elliptical galaxy. Optical observations have shown that this galaxy, besides an old and metal-poor stellar population, also contains a very young centrally concentrated population and is actively forming stars, albeit at a very low level. Here, we report on 21 cm observations of FCC046 with the Australia Telescope Compact Array which we conducted in the course of a small survey of Fornax Cluster early-type dwarf galaxies. We have discovered a {approx}10{sup 7} M{sub Sun} H I cloud surrounding FCC046. We show that the presence of this significant gas reservoir offers a concise explanation for this galaxy's optical morphological and kinematical properties. Surprisingly, the H I gas, as evidenced by its morphology and its rotational motion around the galaxy's optical major axis, is kinematically decoupled from the galaxy's stellar body. This is the first time such a ring of gaseous material in minor-axis rotation is discovered around a dwarf galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Effect of the Keggin anions on assembly of Cu{sup I}-bis(tetrazole) thioether complexes containing multinuclear Cu{sup I}-cluster

In order to investigate the effect of polyoxometalate (POM) on the assembly of transition metal-bis(tetrazole) thioether complexes, three new complexes based on different Keggin anions and multinuclear Cu{sup I}-cluster [Cu{sup I}{sub 12}(bmtr){sub 9}(HSiMo{sub 12}O{sub 40}){sub 4}] (1), [Cu{sup I}{sub 3}(bmtr){sub 3}(PM{sub 12}O{sub 40})] (M=W for 2; Mo for 3) (bmtr=1,3-bis(1-methyl-5-mercapto-1,2,3,4-tetrazole)propane), have been hydrothermally synthesized and characterized by routine physical methods and single crystal X-ray diffraction. In compound 1, two kinds of nanometer-scale tetranuclear subunits linked by [SiMo{sub 12}O{sub 40}]{sup 4-} polyanions assemble a (3, 4)-connected three-dimensional (3D) self-penetrating framework. Compounds 2 and 3 are isostructural, exhibiting a 1D chain with [PW{sub 12}O{sub 40}]{sup 3-}/[PMo{sub 12}O{sub 40}]{sup 3-} polyanions and trinuclear clusters arranging alternately. The distinct structural differences between these POM-based Cu{sup I}-bmtr complexes of 1 and 2/3 maybe rest on the contrast of Keggin-type polyoxometalate with different central heteroatoms, which have been discussed in detail. In addition, the electrochemical properties of the title complexes have been investigated. - Graphical abstract: Three new complexes based on different Keggin anions and multinuclear Cu{sup I}-cluster have been synthesized under hydrothermal conditions. The Keggin polyanions with different central heteroatoms play a key role. Highlights: Black-Right-Pointing-Pointer The flexible bis(tetrazole)-based thioether ligand with some advantages have been used. Black-Right-Pointing-Pointer The effect of Keggin anions with different central heteroatoms has been discussed in detail. Black-Right-Pointing-Pointer The electrochemical behaviors and electrocatalysis property have been investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

TWO-PHASE ICM IN THE CENTRAL REGION OF THE RICH CLUSTER OF GALAXIES A1795: A JOINT CHANDRA, XMM-NEWTON, AND SUZAKU VIEW

Based on a detailed analysis of the high-quality Chandra, XMM-Newton, and Suzaku data of the X-ray bright cluster of galaxies A1795, we report clear evidence for a two-phase intracluster medium (ICM) structure, which consists of a cool (with a temperature T{sub c} Almost-Equal-To 2.0-2.2 keV) and a hot (T{sub h} Almost-Equal-To 5.0-5.7 keV) component that coexist and dominate the X-ray emission at least in the central 80 kpc. A third weak emission component (T{sub 3} Almost-Equal-To 0.8 keV) is also detected within the innermost 144 kpc and is ascribed to a portion of interstellar medium of the cD galaxy. Deprojected spectral analysis reveals flat radial temperature distributions for both the hot phase and cool phase components. These results are consistent with the ASCA measurements reported by Xu et al. and resemble the previous findings for the Centaurus Cluster. By analyzing the emission measure ratio and gas metal abundance maps created from the Chandra data, we find that the cool phase component is more metal-enriched than the hot phase one in the 50-100 kpc region, which agrees with that found in M87. The coexistence of the cool phase and hot phase ICM cannot be realized by bubble uplifting from active galactic nuclei (AGNs) alone. Instead, the two-phase ICM properties are better reconciled with a cD corona model. In this model, the cool phase may be ascribed to the plasmas confined in magnetic loops, which are surrounded by the intruding hot phase ICM and have been polluted by metals synthesized in the cD galaxy. AGN feedback energy released in the innermost 10 kpc can serve as the heating source to prevent the loop-interior gas from cooling down to temperatures much lower than the observed value. The total gravitating mass profile exhibits a hierarchical structure, regardless of the ICM temperature modeling.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Mixed Nd 4+/3+ and Cluster Magnetism in Hexagonal Perovskite 12R-Ba 4 NdMn 3 O 12−γ

Hexagonal perovskite oxides with 12R stacking host well-separated face-sharing octahedral metal trimers with short metal–metal distances, leading in some cases to large degrees of magnetic frustration and cluster magnetism. Introducing magnetic ions in proximity to these trimers can influence the degree of frustration and cluster magnetism, but the extent to which the magnetism can be tuned by varying neighboring metal cations remains an open question. In this work, we test the impacts of using Nd in proximity to Mn trimers in the hexagonal perovskite 12R-Ba 4 NdMn 3 O 12−γ . Given this stoichiometry, Nd should assume the 4+ oxidation state with a spin state of S = 1, which would be the first realization of Nd 4+ in an oxide environment. Through detailed bulk magnetic, X-ray absorption spectroscopic, and powder neutron diffraction (PND) measurements, we find that Nd 4+ is realized in this material, but there is also partial reduction to Nd 3+ , which is charge-balanced by O vacancies. Magnetometry measurements indicate an antiferromagnetic ordering temperature T N ≈ 16 K, and PND measurements reveal a surprising collinear antiferromagnetic structure with magnetic space group Pc2/m (no. 10.49 in BNS notation), which has not previously been seen in this class of materials. Our results represent a comprehensive analysis of the structural, electronic, and magnetic properties of 12R-Ba 4 NdMn 3 O 12−γ , showing the first observation of partial Nd 4+ in an oxide, and demonstrating that this structural class can host a broad range of magnetic structures which are not easily predicted based on compositional trends.

14 SOLAR ENERGY↗
DOE OSTI2015

Simultaneous detection of electronic structure changes from two elements of a bifunctional catalyst using wavelength-dispersive X-ray emission spectroscopy and in situ electrochemistry.

Multielectron catalytic reactions, such as water oxidation, nitrogen reduction, or hydrogen production in enzymes and inorganic catalysts often involve multimetallic clusters. In these systems, the reaction takes place between metals or metals and ligands to facilitate charge transfer, bond formation/breaking, substrate binding, and release of products. In this study, we present a method to detect X-ray emission signals from multiple elements simultaneously, which allows for the study of charge transfer and the sequential chemistry occurring between elements. Kβ X-ray emission spectroscopy (XES) probes charge and spin states of metals as well as their ligand environment. A wavelength-dispersive spectrometer based on the von Hamos geometry was used to disperse Kβ signals of multiple elements onto a position detector, enabling an XES spectrum to be measured in a single-shot mode. This overcomes the scanning needs of the scanning spectrometers, providing data free from temporal and normalization errors and therefore ideal to follow sequential chemistry at multiple sites. We have applied this method to study MnOx-based bifunctional electrocatalysts for the oxygen evolution reaction (OER) and the oxygen reduction reaction (ORR). In particular, we investigated the effects of adding a secondary element, Ni, to form MnNiOx and its impact on the chemical states and catalytic activity, by tracking the redox characteristics of each element upon sweeping the electrode potential. The detection scheme we describe here is general and can be applied to time-resolved studies of materials consisting of multiple elements, to follow the dynamics of catalytic and electron transfer reactions.

Gul, Sheraz↗