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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Well-Ordered In Adatoms at the In 2 O 3 ( 111 ) Surface Created by Fe Deposition

Metal deposition on oxide surfaces usually results in adatoms, clusters, or islands of the deposited material, where defects in the surface often act as nucleation centers. An alternate configuration is reported. Afterwards the vapor deposition of Fe on the In 2 O 3 (111) surface at room temperature, ordered adatoms are observed with scanning tunneling microscopy (STM). These are identical to the In adatoms that form when the sample is reduced by heating in ultrahigh vacuum. Our density functional theory (DFT) calculations confirm that Fe interchanges with In in the topmost layer, pushing the excess In atoms to the surface where they arrange as a well-ordered adatom array.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Heterologous synthesis of a simplified nitrogenase analog in Escherichia coli

The heterologous synthesis of a nitrogen-fixing system in a non-diazotrophic organism is a long-sought-after goal because of the crucial importance of nitrogenase for agronomy, energy, and the environment. Here, we report the heterologous synthesis of a two-component nitrogenase analog fromAzotobacter vinelandii, which consists of the reductase component (NifH) and the cofactor maturase (NifEN), inEscherichia coli. Metal, electron paramagnetic resonance, and activity analyses verify the cluster composition and functional competence of the heterologously expressed NifH and NifEN. Nuclear magnetic resonance, nanoscale secondary ion mass spectrometry, and growth experiments further illustrate the ability of the NifH/NifEN system to reduce N 2 and incorporate the reduced N into the cellular mass. These results establish NifEN/NifH as a simplified nitrogenase analog that could be optimized and engineered to facilitate transgenic expression and biotechnological adaptations of this important metalloenzyme.

Science & Technology - Other Topics↗
DOE OSTI2013

Nightmare from which you will never awake: Electronic to vibrational spectra!

The theoretical background of ab initio methods and density functional theory is provided. The anharmonicity associated with weakly bound metal cation dihydrogen complexes is examined using the vibrational self-consistent field (VSCF) method and the interaction between a hydrogen molecule and a metal cation is characterized. A study of molecular hydrogen clustering around the lithium cation and their accompanied vibrational anharmonicity employing VSCF is illustrated. A qualitative interpretation is provided of solvent-induced shifts of amides and simulated electronic absorption spectra using the combined time-dependent density functional theory/effective fragment potential method (TDDFT/EFP). An excited-state solvent assisted quadruple hydrogen atom transfer reaction of a coumarin derivative is elucidated using micro solvated quantum mechanical (QM) water and macro solvated EFP water. A dispersion correction to the QM-EFP1 interaction energy is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Chromospheres of two red giants in NGC 6752

Two red giant stars, A31 and A59, in the globular cluster NGC 6752 exhibit Mg II (2800 A) emission with surface fluxes comparable to those observed among metal-deficient halo field giants, and among low-activity Population I giants. Optical echelle spectra of these cluster giants reveal emission in the core of the Ca II K (3933.7 A) line, and in the wing of the H-alpha (6562.8 A) profile. Asymmetries exist both in the emission profiles and the line cores. These observations demonstrate unequivocally the existence of chromospheres among old halo population giants, and the presence of mass outflow in their atmospheres. Maintenance of a relatively constant level of chromospheric activity on the red giant branch contrasts with the decay of magnetic dynamo activity exhibited by dwarf stars and younger giants. A purely hydrodynamic phenomenon may be responsible for heating the outer atmospheres of these stars, enhancing chromospheric emission, thus extending the atmospheres and facilitating mass loss.

Dupree, A. K.↗
NASA NTRS2021

Biophysical Characterization of Iron-Sulfur Proteins

Iron-sulfur proteins are primordial catalysts and biological electron carriers that today drive major metabolic pathways across all forms of life. They can access a diversity of oxidation states and can mediate electron transfer over an extended range of reduction potentials spanning more than 1 V. Depending on the protein micro-environment and geometry of ligand, co-ordination the iron-sulfur clusters can occur in different forms [2Fe-2S], [3Fe-4S], HiPIP [4Fe-4S], and [4Fe-4S]. There are several spectroscopic methods available to characterize the composition and electronic configuration of the iron-sulfur clusters, such as optical methods and electron paramagnetic resonance. This paper presents the protocols used to characterize the metal center of Coiled-Coil Iron-Sulfur (CCIS), an artificial metalloprotein containing one [4Fe-4S] cluster. It is expected that these protocols will be of general utility for other iron-sulfur proteins.

Iron-sulfur proteins↗
DOE OSTI2017

The remarkable influence of N , O -ligands in the assembly of a bis-calix[4]arene-supported [Mn IV 2 Mn III 10 Mn II 8 ] cluster

We report that calix[4]arenes are versatile ligands, capable of supporting the formation of a wide variety of polymetallic clusters comprising 3 d , 4 f or 3 d -4 f metal ions. Calixarene-based metal ion fragments act as both bridging and structure capping moieties in these systems, and this behaviour is systematically extended upon moving to bis-calix[4]arene, a relatively new ligand in which two calix[4]arenes are tethered at the methylene bridge position. N,O -Ligands greatly influence cluster formation with bis-calix[4]arene, affording a remarkable mixed-valence [Mn IV 2 Mn III 10 Mn II 8 ] cluster that displays coordination chemistry typical of each ligand type, but also new structure capping behaviour for the latter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Intracluster light at the Frontier: A2744

The ultra-deep multiwavelength Hubble Space Telescope Frontier Fields coverage of the Abell Cluster 2744 is used to derive the stellar population properties of its intracluster light (ICL). The restframe colors of the ICL of this intermediate redshift (z = 0.3064) massive cluster are bluer (g – r = 0.68 ± 0.04; i – J = 0.56 ± 0.01) than those found in the stellar populations of its main galaxy members (g – r = 0.83 ± 0.01; i – J = 0.75 ± 0.01). Based on these colors, we derive the following mean metallicity Z = 0.018 ± 0.007 for the ICL. The ICL age is 6 ± 3 Gyr younger than the average age of the most massive galaxies of the cluster. The fraction of stellar mass in the ICL component comprises at least 6% of the total stellar mass of the galaxy cluster. Our data are consistent with a scenario where the bulk of the ICL of A2744 has been formed relatively recently (z < 1). The stellar population properties of the ICL suggest that this diffuse component is mainly the result of the disruption of infalling galaxies with similar characteristics in mass (M {sub *} ∼ 3 × 10{sup 10} M {sub ☉}) and metallicity than our own Milky Way. The amount of ICL mass in the central part of the cluster (<400 kpc) is equivalent to the disruption of 4-6 Milky-Way-type galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2007

Cosmological Effects of Powerful AGN Outbursts in Galaxy Clusters: Insights from an XMM-Newton Observation of MS 0735+7421

We report on the results of an analysis o f XMM-Newton observations o f MS 0735+7421, the galaxy cluster that hosts the most energetic AGN outburst currently known. .The previous chandra image shows twin giant x-ray cavities (approx.200 kpc diameter) filled with radio emission and surrounded by a weak shock front. XMM data are consistent with these findings. The total energy in cavities and shock (1E62 erg(approx.100 kpc), to heat the gas within 1 Mpc by approx.1/4 kev per particle. The cluster exhibits an upward departure (factor approx.2) from the mean L-T relation. The boost in emissivity produced by the ICM compression in the bright shells due to the cavity expansion may contribute to explain the high luminosity and high central gas mass fraction that we measure. The scaled temperature and metallicity profiles are in general agreement with those observed in re1axed clusters. Also, the quantities we measure are consistent with the observed M-T relation. We conclude that violent outbursts such as the one in MS 0735+7421 do not cause dramatic scaling relations (other than the L-T relation). However, if they are relatively common they may play a role in creating the global cluster properties.

Gitti, M.↗
DOE OSTI2018

Measurements of resonant scattering in the Perseus Cluster core with Hitomi SXS

Thanks to its high spectral resolution (~5 eV at 6 keV), the Soft X-ray Spectrometer (SXS) on board Hitomi enables us to measure the detailed structure of spatially resolved emission lines from highly ionized ions in galaxy clusters for the first time. In this series of papers, using the SXS we have measured the velocities of gas motions, metallicities and the multi-temperature structure of the gas in the core of the Perseus Cluster. Here, we show that when inferring physical properties from line emissivities in systems like Perseus, the resonant scattering effect should be taken into account. In the Hitomi waveband, resonant scattering mostly affects the Fe xxv Heα line (w)—the strongest line in the spectrum. The flux measured by Hitomi in this line is suppressed by a factor of ~1.3 in the inner ~30 kpc, compared to predictions for an optically thin plasma; the suppression decreases with the distance from the center. The w line also appears slightly broader than other lines from the same ion. The observed distortions of the w line flux, shape, and distance dependence are all consistent with the expected effect of the resonant scattering in the Perseus core. By measuring the ratio of fluxes in optically thick (w) and thin (Fe xxv forbidden, Heβ, Lyα) lines, and comparing these ratios with predictions from Monte Carlo radiative transfer simulations, the velocities of gas motions have been obtained. Here, the results are consistent with the direct measurements of gas velocities from line broadening described elsewhere in this series, although the systematic and statistical uncertainties remain significant. Further improvements in the predictions of line emissivities in plasma models, and deeper observations with future X-ray missions offering similar or better capabilities to the Hitomi SXS, will enable resonant scattering measurements to provide powerful constraints on the amplitude and anisotropy of cluster gas motions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

The thermodynamic and kinetic interactions of He interstitial clusters with bubbles in W

Due to its enviable properties, tungsten is a leading candidate plasma facing material in nuclear fusion reactors. However, like many other metals, tungsten is known to be affected by the high doses of helium atoms incoming from the plasma. Indeed, the implanted interstitial helium atoms cluster together and, upon reaching a critical cluster size, convert into substitutional nanoscale He bubbles. These bubbles then grow by absorbing further interstitial clusters from the matrix. This process can lead to deleterious changes in microstructure, degradation of mechanical properties, and contamination of the plasma. In order to better understand the growth process, we use traditional and accelerated molecular dynamics simulations to investigate the interactions between interstitial He clusters and pre-existing bubbles. These interactions are characterized in terms of thermodynamics and kinetics. We show that the proximity of the bubble leads to an enhancement of the trap mutation rate and, consequently, to the nucleation of satellite bubbles in the neighborhood of existing ones. We also uncover a number of mechanisms that can lead to the subsequent annihilation of such satellite nanobubbles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

MoS 2 Nanoclusters Grown on TiO 2 : Evidence for New Adsorption Sites at Edges and Sulfur Vacancies

MoS 2 clusters have been grown on a TiO 2 (110) substrate to provide a model surface for better understanding the adsorbate interactions and chemical activity on titania-supported MoS 2 clusters. Scanning tunneling microscopy experiments show that clusters with elongated shapes and flat tops are formed, and the long axes of the clusters have specific orientations with respect to the [001] direction on TiO 2 (110). In contrast, deposition of Mo in the absence of H 2 S results in a high density of smaller, round clusters that cover the majority of the surface. The morphologies of the MoS 2 clusters do not change after exposure to various gases (D 2 , CO, O 2 , H 2 O, and methanol) in ultrahigh vacuum. However, exposure to higher pressures of O 2 , H 2 O, or methanol (10 Torr), as well as exposure to air, causes the clusters to disintegrate as Mo in the clusters becomes oxidized. Temperature-programmed desorption studies with CO on the MoS 2 clusters show a distinct desorption peak at 280 K, which is not observed on metallic Mo or titania. Finally, density functional theory calculations suggest that these new adsorption sites for CO are at the edges of the elongated MoS 2 clusters, particularly along the ($10\bar{1}0$) edge containing sulfur vacancy sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The use of double-mode RR Lyrae stars as robust distance and metallicity indicators

Abstract RR Lyrae stars are one of the primary distance indicators for old stellar populations such as globular clusters, dwarf galaxies and galaxies. Typically, fundamental-mode RR Lyr stars are used for distance measurements, and their accuracy is strongly limited by the dependence of absolute magnitudes on metallicity, in both the optical and infrared bands. Here, we report the discovery of a period–(period ratio)–metallicity relation for double-mode RR Lyr stars, which can predict metallicity as accurately as the low-resolution spectra. With theoretical and observational evidence, we propose that the period–luminosity relation of double-mode RR Lyr stars is not affected by the metallicity. Combining the Large Magellanic Cloud distance and Gaia parallaxes, we calibrate the zero point of the period–luminosity relation to an error of 0.022 mag, which means that in the best case double-mode RR Lyr stars can anchor galaxy distances to an accuracy of 1.0%. For four globular clusters and two dwarf galaxies, we obtain distances using double-mode RR Lyr stars with a distance accuracy of 2–3% and 1–2%, respectively. With future telescopes such as the China Space Station Telescope and the Vera C. Rubin Observatory, double-mode RR Lyr stars will be established as an independent distance ladder in the near-field universe.

Astronomy & Astrophysics↗
DOE OSTI2015

A COMPACT GROUP OF GALAXIES AT Z = 2.48 HOSTING AN AGN-DRIVEN OUTFLOW

We present observations of a remarkable compact group of galaxies at z = 2.48. Four galaxies, all within 40 kpc of each other, surround a powerful high-redshift radio source. This group comprises two compact red passive galaxies and a pair of merging galaxies. One of the red galaxies, with an apparent stellar mass of 3.6 × 10{sup 11}M{sub ⊙} and an effective radius of 470 pc, is one of the most extreme examples of a massive quiescent compact galaxy found so far. One of the pair of merging galaxies hosts the active galactic nucleus (AGN) producing the large powerful radio structure. The merger is massive and enriched, consistent with the mass–metallicity relation expected at this redshift. Close to the merging nuclei, the emission lines exhibit broad and asymmetric profiles that suggest outflows powered either by a very young expanding radio jet or by AGN radiation. At ≳50 kpc from the system, we found a fainter extended-emission region that may be a part of a radio-jet-driven outflow.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Cr(III) adsorption by cluster formation on boehmite nanoplates in highly alkaline solution

The development of advanced functional nanomaterials for selective adsorption in complex chemical environments requires partner studies of binding mechanisms. Motivated by observations of selective Cr(III) adsorption on boehmite nanoplates (?-AlOOH) in highly caustic multicomponent solutions of nuclear tank waste, here we unravel the adsorption mechanism in molecular detail. We examined Cr(III) adsorption to synthetic boehmite nanoplates in sodium hydroxide solutions up to 3 M, using a combination of XRD, Raman, XPS, STEM, EELS, HR-AFM, TOF-SIMS, Cr K-edge XANES/EXAFS, and EPR. Adsorption isotherms and kinetics were successfully fit to Langmuir and pseudo-second-order kinetic models, respectively, consistent with monotonic uptake of Cr(OH)4- monomers until saturation coverage of approximately half the aluminum surface site density. High resolution AFM revealed monolayer cluster self-assembly on the (010) basal surfaces with increasing Cr(III) loading, possessing a structural motif similar to ?-CrOOH, stabilized by corner-sharing Cr-O-Cr bonds and attached to the surface with edge-sharing Cr-O-Al bonds. The selective uptake appears related to short-range surface templating effects, with bridging metal connections likely enabled by hydroxyl anion ligand exchange reactions at the surface. Such a cluster formation mechanism, which stops short of more laterally extensive heteroepitaxy, could be a metal discrimination mechanism more prevalent than currently recognized.

Cui, Wenwen↗
DOE OSTI2012

Theoretical study of lithium clusters by electronic stress tensor

We study the electronic structure of small lithium clusters Li{sub n} (n = 2 ∼ 8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the stress tensor of liquid. This leads us to propose that we may characterize a metallic bond in terms of the electronic stress tensor. Our proposal is that in addition to the negativity of the three eigenvalues of the electronic stress tensor, their degeneracy characterizes some aspects of the metallic nature of chemical bonding. To quantify the degree of degeneracy, we use the differential eigenvalues of the electronic stress tensor. By comparing the Li clusters and hydrocarbon molecules, we show that the sign of the largest eigenvalue and the differential eigenvalues could be useful indices to evaluate the metallicity or covalency of a chemical bond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗