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At least 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Cluster Model of Lateral Graphene-Like Heterostructure: Estimates of Charge Transfer

A simple cluster model is proposed to describe zigzag and armchair contacts of graphene to a hexagonal two-dimensional binary compound adsorbed on a metal substrate. A graphene–boron nitride heterostructure (HS) is studied in detail. Analytical expressions are obtained for the local densities of states and the occupation numbers of contact atoms. The charge transfer for quasi-free HSs is analyzed. The energy of binding of a HS to a metal substrate is estimated.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods

Electronic structure calculations can provide unique insight into metal–organic framework (MOF) reactivity and defect formation. Such calculations can be broadly categorized as utilizing either periodic or cluster models, each with their respective advantages and disadvantages. In the present study, we demonstrate how multiscale methods can leverage the advantages of both approaches to enable high levels of accuracy and computational efficiency in studies of MOF reactivity. Using defect formation in a zeolitic imidazolate framework (ZIF) as a prototypical example, we benchmark a quantum mechanics/molecular mechanics (QM/MM) scheme that enables highly efficient cluster-based calculations on MOFs. We demonstrate the importance of correctly accounting for the influence of both dative bond cleavage in the QM cluster and long-range mechanical coupling to the bulk to achieving accurate QM/MM studies of MOFs. We subsequently leverage these cluster models in a QM/QM scheme that goes beyond standard DFT to yield “gold-standard” correlated wave function results on MOFs at modest computational cost. Crucially, we find several cases in which the incorporation of these correlated corrections yields qualitatively important corrections over conventional DFT values.

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

THE SWIFT UVOT STARS SURVEY. II. RR LYRAE STARS IN M3 AND M15

We present the first results of a near-ultraviolet (NUV) survey of RR Lyrae stars from the Ultraviolet Optical Telescope (UVOT) on board the Swift Gamma-ray Burst Mission. It is well-established that RR Lyrae stars have large amplitudes in the far- and near-ultraviolet. We have used UVOT’s unique wide-field NUV imaging capability to perform the first systematic NUV survey of variable stars in the Galactic globular clusters M3 and M15. We identify 280 variable stars, comprised of 275 RR Lyrae, 2 anomalous Cepheids, 1 classical Cepheid, 1 SX Phoenicis star, and 1 possible long-period or irregular variable. Only two of these are new discoveries. We compare our results to previous investigations and find excellent agreement in the periods with significantly larger amplitudes in the NUV. We map out, for the first time, an NUV Bailey diagram from globular clusters, showing the usual loci for fundamental mode RRab and first overtone RRc pulsators. We show the unique sensitivity of NUV photometry to both the temperatures and the surface gravities of RR Lyrae stars. Finally, we show evidence of an NUV period–metallicity–luminosity relationship. Future investigations will further examine the dependence of NUV pulsation parameters on metallicity and Oosterhoff classification.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

TIME-SERIES BVI PHOTOMETRY FOR THE GLOBULAR CLUSTER NGC 6981 {sup ,} {sup ,}

We present new BVI photometry of the globular cluster NGC 6981, based mostly on ground-based CCD archival images. We present a new color-magnitude diagram (CMD) that reaches almost four magnitudes below the turn-off level. We performed new derivations of metallicity and morphological parameters of the evolved sequences, in good agreement with the results of previous authors, and obtain a value of [Fe/H] ≅ –1.50 in the new UVES scale. We also identify the cluster's blue straggler population. Comparing the radial distribution of these stars with the red giant branch population, we find that the blue stragglers are more centrally concentrated, as found in previous studies of blue stragglers in globular clusters. Taking advantage of the large field of view covered by our study, we analyzed the surface density profile of the cluster, and find extratidal main sequence stars out to r ≈ 14.'1, or about twice the tidal radius. We speculate that the presence of these stars may be due to tidal disruption in the course of NGC 6981's orbit, in which case tidal tails associated with the cluster may exist. We also take a fresh look at the variable stars in the cluster, recovering all previously known variables, including three SX Phoenicis stars. We also add three previously unknown RR Lyrae (one c-type and two ab-type) to the total census. Finally, comparing our CMD with unpublished data for M3 (NGC 5272), a cluster with a similar metallicity and horizontal branch morphology, we found that both objects are essentially coeval.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1976

The relation of metal composition to rock type for clasts in Apollo 16 soils

The moderately magnetic fractions of soils from a bright ray of South Ray Crater and from the continuous ejecta of North Ray Crater are described. The clasts in these fractions are classified as agglutinate, ANT melt rocks, glassy melt rocks, and ANT hornfels/breccia. Determinations are made of the Ni-Co and P contents of single-phase metal grains in the clasts. It is found that most of these grains have compositions in the meteoritic range and that the compositions tend to cluster at about 6% Ni. A significant amount of Fe-rich metal is also detected in some clasts along with a clear P-enrichment in metal from one soil sample. Meteoritic contamination of lunar metal having compositions in or close to the meteoritic range is considered. A model involving nine separate factors is proposed as an explanation of the observed metal compositions.

Hewins, R. H.↗
DOE OSTI2017

The Factory and the Beehive. III. PTFEB132.707+19.810, A Low-mass Eclipsing Binary in Praesepe Observed by PTF and K2

Theoretical models of stars constitute the fundamental bedrock upon which much of astrophysics is built, but large swaths of model parameter space remain uncalibrated by observations. The best calibrators are eclipsing binaries in clusters, allowing measurement of masses, radii, luminosities, and temperatures for stars of known metallicity and age. We present the discovery and detailed characterization of PTFEB132.707+19.810, a P = 6.0 day eclipsing binary in the Praesepe cluster (τ ∼ 600–800 Myr; [Fe/H] = 0.14 ± 0.04). The system contains two late-type stars (SpT{sub P} = M3.5 ± 0.2; SpT{sub S} = M4.3 ± 0.7) with precise masses (M{sub p}=0.3953±0.0020 M {sub ⊙}; M{sub s}=0.2098 ±0.0014 M {sub ⊙}) and radii (R{sub p}=0.363±0.008 R {sub ⊙}; R{sub s}=0.272±0.012 R {sub ⊙}). Neither star meets the predictions of stellar evolutionary models. The primary has the expected radius but is cooler and less luminous, while the secondary has the expected luminosity but is cooler and substantially larger (by 20%). The system is not tidally locked or circularized. Exploiting a fortuitous 4:5 commensurability between P {sub orb} and P{sub rot,prim}, we demonstrate that fitting errors from the unknown spot configuration only change the inferred radii by ≲1%–2%. We also analyze subsets of data to test the robustness of radius measurements; the radius sum is more robust to systematic errors and preferable for model comparisons. We also test plausible changes in limb darkening and find corresponding uncertainties of ∼1%. Finally, we validate our pipeline using extant data for GU Boo, finding that our independent results match previous radii to within the mutual uncertainties (2%–3%). We therefore suggest that the substantial discrepancies are astrophysical; since they are larger than those for old field stars, they may be tied to the intermediate age of PTFEB132.707+19.810.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2012

A New Method to Constrain Supernova Fractions Using X-ray Observations of Clusters of Galaxies

Supernova (SN) explosions enrich the intracluster medium (ICM) both by creating and dispersing metals. We introduce a method to measure the number of SNe and relative contribution of Type Ia supernovae (SNe Ia) and core-collapse supernovae (SNe cc) by directly fitting X-ray spectral observations. The method has been implemented as an XSPEC model called snapec. snapec utilizes a single-temperature thermal plasma code (apec) to model the spectral emission based on metal abundances calculated using the latest SN yields from SN Ia and SN cc explosion models. This approach provides a self-consistent single set of uncertainties on the total number of SN explosions and relative fraction of SN types in the ICM over the cluster lifetime by directly allowing these parameters to be determined by SN yields provided by simulations. We apply our approach to XMM-Newton European Photon Imaging Camera (EPIC), Reflection Grating Spectrometer (RGS), and 200 ks simulated Astro-H observations of a cooling flow cluster, A3112.We find that various sets of SN yields present in the literature produce an acceptable fit to the EPIC and RGS spectra of A3112. We infer that 30.3% plus or minus 5.4% to 37.1% plus or minus 7.1% of the total SN explosions are SNe Ia, and the total number of SN explosions required to create the observed metals is in the range of (1.06 plus or minus 0.34) x 10(exp 9), to (1.28 plus or minus 0.43) x 10(exp 9), fromsnapec fits to RGS spectra. These values may be compared to the enrichment expected based on well-established empirically measured SN rates per star formed. The proportions of SNe Ia and SNe cc inferred to have enriched the ICM in the inner 52 kiloparsecs of A3112 is consistent with these specific rates, if one applies a correction for the metals locked up in stars. At the same time, the inferred level of SN enrichment corresponds to a star-to-gas mass ratio that is several times greater than the 10% estimated globally for clusters in the A3112 mass range.

Observations↗
DOE OSTI2014

THE ACS SURVEY OF GLOBULAR CLUSTERS. XIII. PHOTOMETRIC CALIBRATION IN COMPARISON WITH STETSON STANDARDS

In this study we compare the photometric data of 34 Milky Way globular clusters, observed within the Advanced Camera for Surveys (ACS) Treasury Program (PI: A. Sarajedini) with the corresponding ground-based data, provided by the Photometric Standard Field Catalogs of Stetson. We focus on the transformation between the Hubble Space Telescope/ACS F606W to V-band and F814W to I-band only. The goal is to assess the validity of the filter transformation equations by Sirianni et al. with respect to their dependence on metallicity, horizontal branch morphology, mass, and integrated (V – I) color of the various globular clusters. The transformation equations as recommended by Sirianni et al. are based on synthetic photometry, were mostly tested on NGC 2419, and may introduce additional uncertainties when applied to different stellar populations. Such a dependence is expected due to the fact that the transformation equations are based on the observations of only one globular cluster, i.e., NGC 2419. Surprisingly, the correlation between offset and metallicity is found to be weak, with a low level significance. The correlation between offset and horizontal branch structure, as well as total cluster mass is still weaker. Based on the available data we do not find the photometric offset to be linked to multiple stellar populations, e.g., as found in NGC 0288, NGC 1851, and NGC 5139. The results of this study show that there are small systematic offsets between the transformed ACS- and observed ground-based photometry, and that these are only weakly correlated, if at all, with various cluster parameters and their underlying stellar populations. As a result, investigators wishing to transform globular cluster photometry from the Sirianni et al. ground-based V, I system onto the Stetson system simply need to add –0.040 (±0.012) to the V magnitudes and –0.047 (±0.011) to the I magnitudes. This in turn means that the transformed ACS V – I colors match the ground-based values from Stetson to within ∼0.01 mag.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Defect and Linker Effects on the Binding of Organophosphorous Compounds in UiO-66 and Rare-Earth MOFs

The adsorption of chemical warfare agents and their simulants by Zr (UiO-66) and rare-earth (Y, UiO-66-DOBDC analog)-based metal–organic frameworks (MOFs) is explored here using density functional theory. In particular, we investigate the role of linker functional group (OH, H) and metal atom identity on the binding energies of organophosphorous compounds. Commonly used cluster approximations for MOF secondary building units and various optimization constraints are compared with three-dimensional periodic results. An in-depth scan of potential binding sites and orientations reveals little effect due to metal identity, whereas the effect of linker functionalization depends on the substrate. This finding strongly suggests that full linkers and functional groups should be included in cluster models. Importantly, defect sites show considerably improved binding of organophosphorous compounds as compared to ideal clusters. Favorable binding is also demonstrated at two additional adsorption sites, ZrOH and μ 3 -OH, that likely play a role in the initial adsorption process. Finally, the results presented here portray the importance of including full three-dimensional pore structures in the adsorption process of organophosphorous compounds in MOFs; a critical first step in the degradation of these harmful chemicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Combined $\mathrm{APOGEE}$-$\mathrm{GALAH}$ stellar catalogues using the Cannon

APOGEE and GALAH are two high resolution multi-object spectroscopic surveys that provide fundamental stellar parameters and multiple elemental abundance estimates for about half a million stars in the Milky Way. Both surveys observe in different wavelength regimes and use different data reduction pipelines leading to significant offsets and trends in stellar parameters and abundances for the common stars observed in both surveys. Such systematic differences/offsets in stellar parameters and abundances make it difficult to effectively utilize them to investigate Galactic abundance trends in spite of the unique advantage provided by their complementary sky coverage and different Milky Way components they observe. Hence, we use the Cannon data-driven method selecting a training set of 4418 common stars observed by both surveys. This enables the construction of two catalogues, one with the APOGEE-scaled and the other with the GALAH-scaled stellar parameters. Using repeat observations in APOGEE and GALAH, we find high precision in metallicity (~0.02–0.4 dex) and alpha abundances (~0.02–0.03 dex) for spectra with good signal-to-noise ratio (SNR >; 80 for APOGEE and SNR > 40 for GALAH). We use open and globular clusters to validate our parameter estimates and find small scatter in metallicity (0.06 dex) and alpha abundances (0.03 dex) in APOGEE-scaled case. The final catalogues have been cross-matched with the Gaia EDR3 catalogue to enable their use to carry out detailed chemo-dynamic studies of the Milky Way from perspectives of APOGEE and GALAH.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Adding the s-Process Element Cerium to the APOGEE Survey: Identification and Characterization of Ce ii Lines in the H-band Spectral Window

Nine Ce ii lines have been identified and characterized within the spectral window observed by the Apache Point Observatory Galactic Evolution Experiment (APOGEE) survey (between λ1.51 and 1.69 μm). At solar metallicities, cerium is an element that is produced predominantly as a result of the slow capture of neutrons (the s-process) during asymptotic giant branch stellar evolution. The Ce ii lines were identified using a combination of a high-resolution (R=λ/δλ=100,000) Fourier Transform Spectrometer (FTS) spectrum of α Boo and an APOGEE spectrum (R = 22,400) of a metal-poor, but s-process enriched, red giant (2M16011638-1201525). Laboratory oscillator strengths are not available for these lines. Astrophysical gf-values were derived using α Boo as a standard star, with the absolute cerium abundance in α Boo set by using optical Ce ii lines that have precise published laboratory gf-values. The near-infrared Ce ii lines identified here are also analyzed, as consistency checks, in a small number of bright red giants using archival FTS spectra, as well as a small sample of APOGEE red giants, including two members of the open cluster NGC 6819, two field stars, and seven metal-poor N- and Al-rich stars. The conclusion is that this set of Ce ii lines can be detected and analyzed in a large fraction of the APOGEE red giant sample and will be useful for probing chemical evolution of the s-process products in various populations of the Milky Way.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Transcriptional regulation, metal binding properties and structure of Pden1597, an unusual zinc transport protein from Paracoccus denitrificans

Here, ATP-binding cassette (ABC) transporters of the cluster 9 family are ubiquitous among bacteria and essential for acquiring Zn 2+ and Mn 2+ from the environment or, in the case of pathogens, from the host. These rely on a substrate-binding protein (SBP) to coordinate the relevant metal with high affinity and specificity and subsequently release it to a membrane permease for translocation into the cytoplasm. Although a number of cluster 9 SBP structures have been determined, the structural attributes conferring Zn 2+ or Mn 2+ specificity remain ambiguous. Here we describe the gene expression profile, in vitro metal binding properties, and crystal structure of a new cluster 9 SBP from Paracoccus denitrificans we have called AztC. Although all of our results strongly indicate Zn 2+ over Mn 2+ specificity, the Zn 2+ ion is coordinated by a conserved Asp residue only observed to date as a metal ligand in Mn 2+ -specific SBPs. The unusual sequence properties of this protein are shared among close homologues, including members from the human pathogens Klebsiella pneumonia and Enterobacter aerogenes , and would seem to suggest a subclass of Zn 2+ -specific transporters among the cluster 9 family. In any case, the unusual coordination environment of AztC expands the already considerable range of those available to Zn 2+ -specific SBPs and highlights the presence of a His-rich loop as the most reliable indicator of Zn 2+ specificity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Interpreting the Operando X-ray Absorption Near-Edge Structure of Supported Cu and CuPd Clusters in Conditions of Oxidative Dehydrogenation of Propane: Dynamic Changes in Composition and Size

Supported subnano-cluster catalysts are highly dynamic, developing true active sites only under the pressures and temperatures of reaction conditions. Operando X-ray absorption near-edge structure (XANES) spectroscopy can track changes in the oxidation state and the local environment of cluster atoms, providing insight into the development of these active sites. While bulk metal, oxide, and hydroxide standards are often used for fitting experimental XANES spectra to obtain average oxidation states, we recently showed that computed cluster standards of relevant compositions are a more suitable basis, producing more accurate fits. Here, we theoretically interpret the operando XANES of supported Cu 3 Pd and Cu 4 clusters during temperature-programmed reaction (TPRx) of oxidative dehydrogenation of propane. We use an expanded basis set including both globally optimized computed clusters and bulk standards. Not only can we track reversible composition/oxidation state change with temperature, but also the irreversible growth of the bulk fraction upon heating, which we attribute to cluster sintering. This has important implications for the mechanism of the catalyzed reaction and the nature of the available active sites. Here, we propose that operando XANES provides most significant insight into the nature of supported cluster catalysts in reaction conditions when interpreted using mixed computed cluster and bulk standards.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

BSE versus StarTrack: Implementations of new wind, remnant-formation, and natal-kick schemes in NBODY7 and their astrophysical consequences

As a result of their formation via massive single and binary stellar evolution, the masses of stellar-remnant black holes (BH) are subjects of great interest in this era of gravitational-wave detection from binary black hole (BBH) and binary neutron star merger events. In this work, we present new developments in the stellar-remnant formation and related schemes of the current N-body evolution program NBODY7. We demonstrate that the newly implemented stellar-wind and remnant-formation schemes in the stellar-evolutionary sector or BSE of the NBODY7 code, such as the “rapid” and the “delayed” supernova (SN) schemes along with an implementation of pulsational-pair-instability and pair-instability supernova (PPSN/PSN), now produce neutron star (NS) and BH masses that agree nearly perfectly, over large ranges of zero-age-main-sequence (ZAMS) mass and metallicity, with those from the widely recognised StarTrack population-synthesis program. We also demonstrate the new, recipe-based implementations of various widely debated mechanisms of natal kicks on NSs and BHs, such as “convection-asymmetry-driven”, “collapse-asymmetry-driven”, and “neutrino-emission-driven” kicks, in addition to a fully consistent implementation of the standard, fallback-dependent, momentum-conserving natal kick. All the above newly implemented schemes are also shared with the standalone versions of SSE and BSE. Furthermore, all these demonstrations are performed with both the updated standalone BSE and the updated NBODY7/BSE. When convolved with stellar and primordial-binary populations as observed in young massive clusters, such remnant-formation and natal-kick mechanisms crucially determine the accumulated number, mass, and mass distribution of the BHs retained in young massive, open, and globular clusters (GCs); these BHs would eventually become available for long-term dynamical processing. Among other conclusions, we find that although the newer, delayed SN remnant formation model gives birth to the largest number (mass) of BHs, the older remnant-formation schemes cause the largest number (mass) of BHs to survive in clusters, when incorporating SN material fallback onto the BHs. The SN material fallback also causes the convection-asymmetry-driven SN kick to effectively retain similar numbers and masses of BHs in clusters as for the standard, momentum-conserving kick. The collapse-asymmetry-driven SN kick would cause nearly all BHs to be retained in clusters irrespective of their mass, remnant-formation model, and metallicity, whereas the inference of a large population of BHs in GCs would potentially rule out the neutrino-driven SN kick mechanism. Pre-SN mergers of massive primordial binaries would potentially cause BH masses to deviate from the theoretical, single-star ZAMS to mass-remnant mass relation unless a substantial of the total merging stellar mass of up to ≈40% is lost during a merger process. In particular, such mergers, at low metallicities, have the potential to produce low-spinning BHs within the PSN mass gap that can be retained in a stellar cluster and be available for subsequent dynamical interactions. As recent studies indicate, the new remnant-formation modelling reassures us that young massive and open clusters would potentially contribute to the dynamical BBH merger detection rate to a similar extent as their more massive GC counterparts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

CHROMOSPHERIC MODELS AND THE OXYGEN ABUNDANCE IN GIANT STARS

Realistic stellar atmospheric models of two typical metal-poor giant stars in Omega Centauri, which include a chromosphere (CHR), influence the formation of optical lines of O i: the forbidden lines (λ6300, λ6363) and the infrared triplet (λλ7771−7775). One-dimensional semi-empirical non-local thermodynamic equilibrium (LTE) models are constructed based on observed Balmer lines. A full non-LTE formulation is applied for evaluating the line strengths of O i, including photoionization by the Lyman continuum and photoexcitation by Lyα and Lyβ. Chromospheric models (CHR) yield forbidden oxygen transitions that are stronger than those in radiative/convective equilibrium (RCE) models. The triplet oxygen lines from high levels also appear stronger than those produced in an RCE model. The inferred oxygen abundance from realistic CHR models for these two stars is decreased by factors of ∼3 as compared to values derived from RCE models. A lower oxygen abundance suggests that intermediate-mass AGB stars contribute to the observed abundance pattern in globular clusters. A change in the oxygen abundance of metal-poor field giants could affect models of deep mixing episodes on the red giant branch. Changes in the oxygen abundance can impact other abundance determinations that are critical to astrophysics, including chemical tagging techniques and galactic chemical evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

THE ORIGIN OF THE SPURIOUS IRON SPREAD IN THE GLOBULAR CLUSTER NGC 3201

NGC 3201 is a globular cluster suspected to have an intrinsic spread in the iron content. We re-analyzed a sample of 21 cluster stars observed with UVES-FLAMES at the Very Large Telescope and for which Simmerer et al. found a 0.4 dex wide [Fe/H] distribution with a metal-poor tail. We confirmed that when spectroscopic gravities are adopted, the derived [Fe/H] distribution spans ∼0.4 dex. On the other hand, when photometric gravities are used, the metallicity distribution from Fe I lines remains large, while that derived from Fe II lines is narrow and compatible with no iron spread. We demonstrate that the metal-poor component claimed by Simmerer et al. is composed by asymptotic giant branch stars that could be affected by non-local thermodynamical equilibrium effects driven by iron overionization. This leads to a decrease of the Fe I abundance, while leaving the Fe II abundance unaltered. A similar finding has been already found in asymptotic giant branch stars of the globular clusters M5 and 47 Tucanae. We conclude that NGC 3201 is a normal cluster, with no evidence of intrinsic iron spread.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The SAGES Legacy Unifying Globulars and Galaxies survey (SLUGGS): sample definition, methods, and initial results

We introduce and provide the scientific motivation for a wide-field photometric and spectroscopic chemodynamical survey of nearby early-type galaxies (ETGs) and their globular cluster (GC) systems. The SAGES Legacy Unifying Globulars and GalaxieS (SLUGGS) survey is being carried out primarily with Subaru/Suprime-Cam and Keck/DEIMOS. The former provides deep gri imaging over a 900 arcmin{sup 2} field-of-view to characterize GC and host galaxy colors and spatial distributions, and to identify spectroscopic targets. The NIR Ca II triplet provides GC line-of-sight velocities and metallicities out to typically ∼8 R {sub e}, and to ∼15 R {sub e} in some cases. New techniques to extract integrated stellar kinematics and metallicities to large radii (∼2-3 R {sub e}) are used in concert with GC data to create two-dimensional (2D) velocity and metallicity maps for comparison with simulations of galaxy formation. The advantages of SLUGGS compared with other, complementary, 2D-chemodynamical surveys are its superior velocity resolution, radial extent, and multiple halo tracers. We describe the sample of 25 nearby ETGs, the selection criteria for galaxies and GCs, the observing strategies, the data reduction techniques, and modeling methods. The survey observations are nearly complete and more than 30 papers have so far been published using SLUGGS data. Here we summarize some initial results, including signatures of two-phase galaxy assembly, evidence for GC metallicity bimodality, and a novel framework for the formation of extended star clusters and ultracompact dwarfs. An integrated overview of current chemodynamical constraints on GC systems points to separate, in situ formation modes at high redshifts for metal-poor and metal-rich GCs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A Theoretical Benchmark of the Geometric and Optical Properties for 3d Transition Metal Nanoclusters via Density Functional Theory

Understanding structure–property relationships in atomically precise metal nanoclusters is vital in finding selective and tunable catalysts. Here, in this study, density functional theory (DFT) was used to benchmark seven exchange correlation functionals at different basis sets for 17 atomically precise nanoclusters against experimentally determined geometries, band gaps, and optical gaps. The set contains both monometallic and bimetallic clusters that possess at least two types of 3d transition metals (specifically, Cu, Ni, Fe, or Co). The benchmark highlights that PBE0 is a good functional to use regardless of the basis set, and Minnesota functionals do well with respect to specific metals. Further, while long-range corrected functionals overestimate band and optical gaps, they model absorption features better than the other considered functionals. The study additionally looks at the photoinduced hydrogen evolution reaction (HER) and the CO 2 reduction mechanism on nanoclusters reported from the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗