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All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

DEEP CHANDRA MONITORING OBSERVATIONS OF NGC 4649. II. WIDE-FIELD HUBBLE SPACE TELESCOPE IMAGING OF THE GLOBULAR CLUSTERS

We present g and z photometry and size estimates for globular clusters (GCs) in the massive Virgo elliptical NGC 4649 (M60) using a five-pointing Hubble Space Telescope/Advanced Camera for Surveys mosaic. The metal-poor GCs show a monotonic negative metallicity gradient of -0.43 {+-} 0.10 dex per dex in radius over the full radial range of the data, out to {approx}24 kpc. There is evidence for substantial color substructure among the metal-rich GCs. The metal-poor GCs have typical sizes {approx}0.4 pc larger than the metal-rich GCs out to large galactocentric distances ({approx}> 20 kpc), favoring an intrinsic explanation for the size difference rather than projection effects. There is no clear relation between half-light radius and galactocentric distance beyond {approx}15 kpc, suggesting that the sizes of GCs are not generically set by tidal limitation. Finally, we identify {approx}20 candidate ultracompact dwarfs that extend down to surprisingly faint absolute magnitudes (M{sub z} {approx} -8.5), and may bridge the gap between this class and 'extended clusters' in the Local Group. Three of the brighter candidates have published radial velocities and can be confirmed as bona fide ultracompact dwarfs; follow-up spectroscopy will determine the nature of the remainder of the candidates.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1978

Theoretical study of CO chemisorption on nickel and copper surfaces

A comparative study of the chemisorption of CO on Ni(001) and Cu(001) surfaces has been performed. The study is based on an analysis of the electronic structure of (M)5CO clusters obtained from self-consistent field X alpha scattered-wave calculations. The electron orbital formed principally by the 5 sigma orbital on CO was found to be mainly responsible for the bonding of the CO molecule to the metal surface for both the CO/Ni and CO/Cu systems. The different occupation of the antibonding 7 a sub 1 orbital in the two clusters is believed to be the major reason for the large difference observed in the measured heats of adsorption of CO on Ni and Cu surfaces. It was found also that metal atoms transfer electronic charge to the antibonding pi(asterisk)-like orbital of CO. A possible correlation between the amount of the charge transfered and the relative ease of dissociation of CO molecules on metal surfaces is discussed.

Yu, H. L.↗
DOE OSTI2018

Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces

Alloying elements with strong and weak adsorption properties can produce a catalyst with optimally tuned adsorbate binding. A full understanding of this alloying effect, however, is not well-established. Here, we use density functional theory to study the ensemble, ligand, and strain effects of close-packed surfaces alloyed by transition metals with a combination of strong and weak adsorption of H and O. Specifically, we consider PdAu, RhAu, and PtAu bimetallics as ordered and randomly alloyed (111) surfaces, as well as randomly alloyed 140-atom clusters. In these alloys, Au is the weak-binding component and Pd, Rh, and Pt are characteristic strong-binding metals. In order to separate the different effects of alloying on binding, we calculate the tunability of H- and O-binding energies as a function of lattice constant (strain effect), number of alloy-substituted sublayers (ligand effect), and randomly alloyed geometries (ensemble effect). We find that on these alloyed surfaces, the ensemble effect more significantly tunes the adsorbate binding as compared to the ligand and strain effects, with the binding energies predominantly determined by the local adsorption environment provided by the specific triatomic ensemble on the (111) surface. However, we also find that tuning of adsorbate binding from the ligand and strain effects cannot be neglected in a quantitative description. Extending our studies to other bimetallics (PdAg, RhAg, PtAg, PdCu, RhCu, and PtCu), we find similar conclusions that the tunability of adsorbate binding on random alloys is predominately described by the ensemble effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Retrosynthesis of multi–component metal-organic frameworks

Crystal engineering of metal–organic frameworks (MOFs) has allowed the construction of complex structures at atomic precision, but has yet to reach the same level of sophistication as organic synthesis. The synthesis of complex MOFs with multiple organic and/or inorganic components is ultimately limited by the lack of control over framework assembly in one-pot reactions. Herein, we demonstrate that multi-component MOFs with unprecedented complexity can be constructed in a predictable and stepwise manner under simple kinetic guidance, which conceptually mimics the retrosynthetic approach utilized to construct complicated organic molecules. Four multi-component MOFs were synthesized by the subsequent incorporation of organic linkers and inorganic clusters into the cavity of a mesoporous MOF, each composed of up to three different metals and two different linkers. Furthermore, we demonstrated the utility of such a retrosynthetic design through the construction of a cooperative bimetallic catalytic system with two collaborative metal sites for three-component Strecker reactions.

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

HUBBLE SPACE TELESCOPE OBSERVATIONS OF AN OUTER FIELD IN OMEGA CENTAURI: A DEFINITIVE HELIUM ABUNDANCE

We revisit the problem of the split main sequence (MS) of the globular cluster {omega} Centauri, and report the results of two-epoch Hubble Space Telescope observations of an outer field, for which proper motions give us a pure sample of cluster members, and an improved separation of the two branches of the MS. Using a new set of stellar models covering a grid of values of helium and metallicity, we find that the best possible estimate of the helium abundance of the bluer branch of the MS is Y = 0.39 {+-} 0.02. For the cluster center, we apply new techniques to old observations: we use indices of photometric quality to select a high-quality sample of stars, which we also correct for differential reddening. We then superpose the color-magnitude diagram of the outer field on that of the cluster center, and suggest a connection of the bluer branch of the MS with one of the more prominent among the many sequences in the subgiant region. We also report a group of undoubted cluster members that are well to the red of the lower MS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations

Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena. These applications depend on the ability to laser-cool molecules. Rigorous theory and qualitative models can play a central role in narrowing down the vast pool of potential candidates amenable to laser cooling. Here, we report a systematic study of structural and optical properties of alkaline earth metal derivatives in the context of their applicability in laser cooling using equation-of-motion coupled-cluster methods. To rationalize and generalize the results from high-level electronic structure calculations, we develop an effective Hamiltonian model. The model explains the observed trends and suggests new principles for the design of laser-coolable molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

The DECam MAGIC Survey $-$ Mapping the Ancient Galaxy in CaHK: Overview and Summary of Early Science

We present the DECam Mapping the Ancient Galaxy in CaHK (MAGIC) survey, a 54-night NOIRLab Survey Program to image $\gtrsim$5,000$\,$deg$^2$ of the southern hemisphere using a metallicity-sensitive narrow-band filter covering the Ca$\,$ii$\,$H&K lines centered at 3955$\,$A. This filter is installed on the Dark Energy Camera (DECam), mounted on the 4-m NSF Víctor M. Blanco Telescope. The survey reaches typical $10σ$ depths of $\text{mag}_{\text{CaHK}} \approx 22.5$, 3$-$4$\,$mag deeper than comparable surveys in the southern hemisphere. By combining photometry from this Ca$\,$ii$\,$H&K filter with existing DECam $g,r,i$ broadband photometry from the DECam Local Volume Exploration (DELVE) survey, MAGIC is deriving photometric metallicities for red giant branch stars down to the magnitude limit of usable proper motions from Gaia data release 3 (DR3). MAGIC has already imaged $\sim$3,000$\,$deg$^2$, supplemented by other affiliated observing programs that have used this filter to image star clusters, dwarf galaxies, and stellar streams. We overview MAGIC's survey strategy, describe data processing through the derivation of metallicities and photometric distances, and summarize early science results that have been published with this dataset. In addition, we present several new results, including the confirmation of a distant ($>5\,r_h$) member of the Reticulum II ultra-faint dwarf galaxy, on-sky density maps of low-metallicity stars into the distant Milky Way halo ($\sim150\,$kpc) recovering 13/14 ultra-faint dwarf galaxies in the current footprint, and a validation of our initial targeting of extremely metal-poor stars. Collectively, these results demonstrate that the MAGIC dataset enables cutting-edge studies of the faint, low-metallicity regime of the Milky Way and its substructures.

Chiti, A. [KIPAC, Menlo Park] (ORCID:0000000271556↗
DOE OSTI2022

Synthesis and structural properties of a 2D Zn( II ) dodecahydroxy- closo -dodecaborate coordination polymer

Here, in this work, we discuss the synthesis and characterization of a 2D coordination polymer composed of a dianionic perhydroxylated boron cluster, [B 12 (OH) 12 2– ], coordinated to Zn( II )—the first example of a transition metal-coordinated [B 12 (OH) 12 ] 2– compound. This material was synthesized via cation exchange from the starting cesium salt and then subjected to rigorous characterization prior to and after thermal activation. Numerous techniques, including XRD, FTIR, SEM, TGA, and solid-state NMR revealed a 2D coordination polymer composed of sheets of Zn( II ) ions intercalated between planes of boron clusters. The as-synthesized material was then evacuated of solvent via thermal treatment, and atomic-level changes from this transformation were elucidated through a combination of 1D and 2D solid-state NMR analyses of 11 B and 1 H nuclei, suggesting the full removal of coordinated solvent molecules. Evidence also suggested that [B 12 (OH) 12 2– ] can adjust its coordination to Zn( II ) in the solid-state through hemilability of its numerous –OH ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Reactivities of Interstitial Hydrides in a Cu 11 Template: En Route to Bimetallic Clusters

In sharp contrast to surface hydrides, reactivities of interstitial hydrides are difficult to explore. When treated with a metal ion (Cu + , Ag + , and Au + ), the stable CuI dihydride template [Cu 11 H 2 {S 2 P(OiPr) 2 } 6 (C≡CPh) 3 ] (H 2 Cu 11 ) generates surprisingly three very different compounds, namely [CuH 2 Cu 11 {S 2 P(OiPr) 2 } 6 (C≡CPh) 3 ] + (1), [AgH 2 Cu 14 {S 2 P(OiPr) 2 } 6 ((C≡CPh) 6 ] + (2), and [AuCu 11 {S 2 P(OiPr) 2 } 6 (C≡CPh) 3 Cl] (3). Compounds 1 and 2 are both MI species and maintain the same number of hydride ligands as their H 2 Cu 11 precursor. Neutron diffraction revealed the first time a trigonal-pyramidal hydride coordination mode in the AgCu 3 environment of 2. 3 has no hydride and exhibits a mixed-valent [AuCu 11 ] 10+ metal core, making it a two-electron superatom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Measuring infrared surface brightness fluctuation distances with HST WFC3: Calibration and advice

We present new calibrations of the near-infrared (near-IR) surface brightness fluctuation (SBF) distance method for the F110W (J{sub 110}) and F160W (H{sub 160}) bandpasses of the Wide Field Camera 3 Infrared Channel (WFC3/IR) on the Hubble Space Telescope. The calibrations are based on data for 16 early-type galaxies in the Virgo and Fornax clusters observed with WFC3/IR and are provided as functions of both the optical (g{sub 475}−z{sub 850}) and near-infrared (J{sub 110}−H{sub 160}) colors. The scatter about the linear calibration relations for the luminous red galaxies in the sample is approximately 0.10 mag, corresponding to a statistical error of 5% in distance. Our results imply that the distance to any suitably bright elliptical galaxy can be measured with this precision out to about 80 Mpc in a single-orbit observation with WFC3/IR, making this a remarkably powerful instrument for extragalactic distances. The calibration sample also includes much bluer and lower-luminosity galaxies than previously used for IR SBF studies, revealing interesting population differences that cause the calibration scatter to increase for dwarf galaxies. Comparisons with single-burst population models show that as expected, the redder early-type galaxies contain old, metal-rich populations, while the bluer dwarf ellipticals contain a wider range of ages and lower metallicities than their more massive counterparts. Radial SBF gradients reveal that IR color gradients are largely an age effect; the bluer dwarfs typically have their youngest populations near their centers, while the redder giant ellipticals show only weak trends and in the opposite sense. Because of the population variations among bluer galaxies, distance measurements in the near-IR are best limited to red early-type galaxies. We conclude with some practical guidelines for using WFC3/IR to measure reliable SBF distances.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Directing Colloidal Assembly and a Metal-Insulator Transition Using a Quench-Disordered Porous Rod Template

Replica and effective-medium theory methods are employed to elucidate how to massively reconfigure a colloidal assembly to achieve globally homogeneous, strongly clustered, and percolated equilibrium states of high electrical conductivity at low physical volume fractions. A key idea is to employ a quench-disordered, large-mesh rigid-rod network as a templating internal field. By exploiting bulk phase separation frustration and the tunable competing processes of colloid adsorption on the low-dimensional network and fluctuation-driven colloid clustering in the pore spaces, two distinct spatial organizations of greatly enhanced particle contacts can be achieved. As a result, a continuous, but very abrupt, transition from an insulating to metallic-like state can be realized via a small change of either the colloid-template or colloid-colloid attraction strength. Furthermore, the approach is generalizable to more complicated template or colloidal architectures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thermal instability and multi-phase interstellar medium in the first galaxies

We examine the linear stability and nonlinear growth of the thermal instability in isobarically contracting background gas with various metallicities and far-UV (FUV) field strengths. Such a background medium can be expected for protogalactic clouds and shocked gas with metallicity Z/Z{sub ⊙}>10{sup −4}. When the H{sub 2} cooling is suppressed by FUV fields (G{sub 0}>10{sup −3}) or the metallicity is high enough (Z/Z{sub ⊙}>10{sup −3}), the interstellar medium (ISM) is thermally unstable in the temperature range 100–7000 K owing to the cooling by C ii and O i fine-structure lines. In this case, a bi-phasic medium with a bimodal density probability distribution is formed as a consequence of the thermal instability. The characteristic scales of the thermal instability become smaller with increasing metallicity. Comparisons of the nonlinear simulations with different resolution indicates that the maximum scale of the thermal instability should be resolved with more than 60 cells to follow runaway cooling driven by the thermal instability. Under sufficiently weak FUV fields and with low metallicity, the density range of the thermal instability shrinks owing to the dominance of H{sub 2} cooling. As the FUV intensity is reduced, the bi-phasic structure becomes less remarkable and eventually disappears. Our basic results suggest that, in early galaxies, (i) fragmentation by the nonlinear growth of thermal instability could determine the mass spectrum of star clusters for Z/Z{sub ⊙}≲0.04, and (ii) a thermally bistable turbulent ISM like our galaxy becomes ubiquitous for Z/Z{sub ⊙}≳0.04, although the threshold metallicity depends on conditions such as thermal pressure, FUV strength, and redshift.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2022

SOFIA/FIFI-LS spectroscopy of Gy 3-7 cluster in the Outer Galaxy

Star formation is ubiquitous in the Galaxy, but the physical and chemical conditions in star-forming sites might differ as a function of Galactocentric radius. For example, due to the negative metallicity gradient, the efficiency of gas cooling and dust shielding is expected to decrease in the outer Galaxy. Here, we present the SOFIA/FIFI-LS mapping observations toward the Gy 3-7 cluster in the Canis Major star-forming region covering highly excited CO lines from J =14-13 up to 30-29, [C II] at 158 µ m, and [O I] at 63 and 145 µm. The CO rotational temperature of ∼ 200 K toward two dense cores is similar to other Galactic star-forming regions of similar masses. On the other hand, the ratio of total line emission in CO versus [O I], a tracer of metallicity, is comparable to star-forming regions in the Magellanic Clouds. Thus, Gy 3-7 is a suitable target to quantify the impact of low metallicity on star formation.

Ngan Le↗
DOE OSTI2013

Manipulating the Lateral Diffusion of Surface-Anchored EGF Demonstrates that Receptor Clustering Modulates its Phosphorylation Levels

Upon activation, the epidermal growth factor (EGF) receptor becomes phosphorylated and triggers a vast signaling network that has profound effects on cell growth. The EGF receptor is observed to assemble into clusters after ligand binding and tyrosine kinase autophosphorylation, but the role of these assemblies in the receptor signaling pathway remains unclear. To address this question, we measured the phosphorylation of EGFR when the EGF ligand was anchored onto laterally mobile and immobile surfaces. We found that cells generated clusters of ligand-receptor complex on mobile EGF surfaces, and generated a lower ratio of phosphorylated EGFR to EGF than when compared to immobilized EGF that is unable to cluster. This result was verified by tuning the lateral assembly of ligand-receptor complexes on the surface of living cells using patterned supported lipid bilayers. Nanoscale metal lines fabricated into the supported membrane constrained lipid diffusion and EGF receptor assembly into micron and sub-micron scale corrals. Single cell analysis indicated that clustering impacts EGF receptor activation, and larger clusters (> 1 m2) of ligand-receptor complex generated lower EGF receptor phosphorylation per ligand than smaller assemblies (< 1 m2) in HCC1143 cells that were engaged to ligand-functionalized surfaces. We investigated EGFR clustering by treating cells with compounds that disrupt the cytoskeleton (Latrunculin-B), clathrin-mediated endocytosis (Pitstop2), and inhibit EGFR activation (Gefitinib). These results help elucidate the nature of large-scale EGFR clustering, thus underscoring the general significance of receptor spatial organization in tuning function.

Stabley, Daniel↗
DOE OSTI2015

FEEDBACK FROM MASSIVE STARS AND GAS EXPULSION FROM PROTO-GLOBULAR CLUSTERS

Globular clusters (GCs) are considerably more complex structures than previously thought, harboring at least two stellar generations that present clearly distinct chemical abundances. Scenarios explaining the abundance patterns in GCs mostly assume that originally the clusters had to be much more massive than today, and that the second generation of stars originates from the gas shed by stars of the first generation (FG). The lack of metallicity spread in most GCs further requires that the supernova-enriched gas ejected by the FG is completely lost within ∼30 Myr, a hypothesis never tested by means of three-dimensional hydrodynamic simulations. In this paper, we use 3D hydrodynamic simulations including stellar feedback from winds and supernovae, radiative cooling and self-gravity to study whether a realistic distribution of OB associations in a massive proto-GC of initial mass M{sub tot} ∼ 10{sup 7} M{sub ⊙} is sufficient to expel its entire gas content. Our numerical experiment shows that the coherence of different associations plays a fundamental role: as the bubbles interact, distort, and merge, they carve narrow tunnels that reach deeper and deeper toward the innermost cluster regions, and through which the gas is able to escape. Our results indicate that after 3 Myr, the feedback from stellar winds is responsible for the removal of ∼40% of the pristine gas, and that after 14 Myr, 99% of the initial gas mass has been removed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Nonflammable Lithium Metal Full Cells with Ultra-high Energy Density Based on Coordinated Carbonate Electrolytes

Coupling thin Li metal anodes with high-capacity/high-voltage cathodes such as LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NCM811) is a promising way to increase lithium battery energy density. Yet, the realization of high-performance full cells remains a formidable challenge. Here, we demonstrate a new class of highly coordinated, nonflammable carbonate electrolytes based on lithium bis(fluorosulfonyl)imide (LiFSI) in propylene carbonate/fluoroethylene carbonate mixtures. Utilizing an optimal salt concentration (4 M LiFSI) of the electrolyte results in a unique coordination structure of Li + -FSI - -solvent cluster, which is critical for enabling the formation of stable interfaces on both the thin Li metal anode and high-voltage NCM811 cathode. Under highly demanding cell configuration and operating conditions (Li metal anode = 35 μm, areal capacity/charge voltage of NCM811 cathode = 4.8 mAh cm -2 /4.6 V, and anode excess capacity [relative to the cathode] = 0.83), the Li metal-based full cell provides exceptional electrochemical performance (energy densities = 679 Wh kg cell -1 /1,024 Wh L cell -1 ) coupled with nonflammability.

25 ENERGY STORAGE↗
NASA NTRS1995

Derived parameters for NGC 6791 from high-metallicity isochrones

We have computed 8, 10, and 12 Gyr isochrones and physically consistent models of zero-age red horizontal branch stars for stellar masses between 0.55 and 1.3 solar mass, all at (fe/H) = +0.15. Comparison to the NGC 6791 BVI photometry of Kaluzny & Udalski (1992) and Montgomery et al. (1994) yields an age of 10.0 +/- 0.5 Gyr at an apparent distance modulus 13.49 less than (m-M)(sub V) less than 13.70. The color offsets required to fit the isochrones, combined with the spectroscopic results of Friel & Janes (1993), imply that the foreground reddening to NGC 6791 lies in the range 0.24 greater than E(B -V) greater than 0.19 with +0.27 less than (Fe/H) less than + 0.44. These results are derived using a technique by which we predict color shifts and apply these to the isochrones to simulate progressively higher metallicities. The zero-age horizontal branch model suggest that the red horizontal branch stars of NGC 6791 have masses approximately less than 0.7 solar mass. The masses are similar to those found for M67 red horizontal branch stars by Tripicco et al. (1993) and for globular cluster red horizontal branch stars, even though the M67 progenitors are approximately 0.2 solar-mass more massive, while the progenitors of globular cluster horizontal branch stars are similarly less massive. This suggests the presence of a mechanism, not strongly dependent on metallicity, which reduces stellar envelopes on the zero-age horizontal branch to a given mass rather than by a given amount.

Dorman, Ben↗
NASA NTRS1993

High chemical abundances in stripped Virgo spiral galaxies

Based on a comparison of the oxygen abundances in H 2 regions in field and Virgo cluster late type spiral galaxies, Shields, Skillman, & Kennicutt (1991) suggested that the highly stripped spiral galaxies in the Virgo cluster have systematically higher abundances than comparable field galaxies. In April 1991 and May 1992 we used the blue channel spectrograph on the MMT to obtain new observations of 30 H 2 regions in Virgo spiral galaxies. These spectra cover the wavelength range from (O II) lambda 3727 to (S II) lambda 6731. We now have observed at least 4 H II regions in 9 spiral galaxies in the Virgo cluster. Combining (O II) and (O III) line strengths, we calculate the H II region oxygen abundances based on the empirical calibration of Edmunds & Pagel (1984). These observations show: (1) The stripped, low luminosity Virgo spirals (N4689, N4571) truly have abundances characteristic of much more luminous field spirals; (2) Virgo spirals which show no evidence of stripping (N4651, N4713) have abundances comparable to field galaxies; and (3) Evidence for transition galaxies (e.g., N4254, N4321), with marginally stripped disks and marginal abundance enhancements. The new observations presented here confirm the validity of the oxygen over-abundances in the stripped Virgo spirals. Shields et al. (1991) discussed two different mechanisms for producing the higher abundances in the disks of stripped galaxies in Virgo. The first is the supression of infall of near-primordial material, the second is the suppression of radial inflow of metal-poor gas. Distinguishing between the two cases will require more observations of the Virgo cluster spirals and a better understanding of which parameters determine the variation of abundance with radius in field spirals (cf., Garnett & Shields 1987).

Skillman, E. D.↗

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