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DOE OSTI2017

Understanding lattice defects to influence ferromagnetic order of ZnO nanoparticles by Ni, Cu, Ce ions

Future spintronics technologies based on diluted magnetic semiconductors (DMS) will rely heavily on a sound understanding of the microscopic origins of ferromagnetism in such materials. It remains unclear, however, whether the ferromagnetism in DMS is intrinsic - a precondition for spintronics - or due to dopant clustering. For this, we include a simultaneous doping from transition metal (Ni, Cu) and rare earth (Ce) ions in ZnO nanoparticles that increase the antiferromagnetic ordering to achieve high-T{sub c} ferromagnetism. Rietveld refinement of XRD patterns indicate that the dopant ions in ZnO had a wurtzite structure and the dopants, Ni{sup 2+}, Cu{sup 2+}, Ce{sup 3+} ions, are highly influenced the lattice constants to induce lattice defects. The Ni, Cu, Ce ions in ZnO have nanoparticles formation than nanorods was observed in pure sample. FTIR involve some organic groups to induce lattice defects and the metal-oxygen bonding of Zn, Ni, Cu, Ce and O atoms to confirm wurtzite structure. Raman analysis evaluates the crystalline quality, structural disorder and defects in ZnO lattice with doping. Photoluminescence spectra have strong near-band-edge emission and visible emission bands responsible for defects due to oxygen vacancies. The energy band gap is calculated using Tauc relation. Room temperature ferromagnetism has been described due to bound magnetic polarons formation with Ni{sup 2+}, Cu{sup 2+}, Ce{sup 3+} ions in ZnO via oxygen vacancies. The zero field and field cooling SQUID measurement confirm the strength of antiferromagnetism in ZnO. The field cooling magnetization is studied by Curie-Weiss law that include antiferromagnetic interactions up to low temperature. The XPS spectra have involve +3/+4 oxidation states of Ce ions to influence the observed ferromagnetism. - Graphical abstract: The lattice defects/vacancies attributed by Ni and Ce ions in the wurtzite ZnO structure are responsible in high T{sub c} -ferromagnetism due to long-range magnetic interactions with cluster and spin-glass type growth. - Highlights: • Lattice defects/vacancies attributed high T{sub c} –ferromagnetism. • Transition metal and rare earth ions deform the wurtzite ZnO lattice to induce defects. • Oxygen vacancies are more favorable than Zn with Ni, Cu, Ce into ZnO. • Defects assisted long-range ferromagnetism of doped ZnO include cluster and spin-glass growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Synchronous parallel spatially resolved stochastic cluster dynamics

In this work, a spatially resolved stochastic cluster dynamics (SRSCD) model for radiation damage accumulation in metals is implemented using a synchronous parallel kinetic Monte Carlo algorithm. The parallel algorithm is shown to significantly increase the size of representative volumes achievable in SRSCD simulations of radiation damage accumulation. Additionally, weak scaling performance of the method is tested in two cases: (1) an idealized case of Frenkel pair diffusion and annihilation, and (2) a characteristic example problem including defect cluster formation and growth in α-Fe. For the latter case, weak scaling is tested using both Frenkel pair and displacement cascade damage. To improve scaling of simulations with cascade damage, an explicit cascade implantation scheme is developed for cases in which fast-moving defects are created in displacement cascades. For the first time, simulation of radiation damage accumulation in nanopolycrystals can be achieved with a three dimensional rendition of the microstructure, allowing demonstration of the effect of grain size on defect accumulation in Frenkel pair-irradiated α-Fe.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: a view from first-principles calculations

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showing superior catalytic performance. One of the main challenges in producing these small cluster catalysts is their low binding strength with the support, which causes these small clusters to sinter into larger nanoparticles. We have used first-principles simulations to study small Pt n ( n : 1,2,3) clusters on indium oxide, tin doped indium oxide, and hydroxylated tin doped indium oxide. We report that the Pt n cluster is stabilized in the presence of tin and that this is especially the case for Pt single atoms on the hydroxylated indium tin oxide support, which are anchored to the support via the hydroxyl group. On this support, the Pt single atoms become more stable than Pt 2 and Pt 3 clusters, hence decreasing sintering. These findings provide a promising way to design single-atom catalysts on electrically conducting supports for electrocatalytic applications and to better understand how functional groups on supports can increase the adhesion of cluster catalysts.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Review of the highlights of X-ray studies of liquid metal surfaces

X-ray studies of the interface between liquid metals and their coexisting vapor are reviewed. After a brief discussion of the few elemental liquid metals for which the surface Debye-Waller effect is sufficiently weak to allow measurement, this paper will go on to discuss the various types of surface phenomena that have been observed for liquid metal alloys. These include surface adsorption, surface freezing, surface aggregation of nm size atomic clusters, and surface chemistry that leads to new 3D crystalline phases.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Triangulum II. Not Especially Dense After All

Among the Milky Way satellites discovered in the past three years, Triangulum II has presented the most difficulty in revealing its dynamical status. Kirby et al. identified it as the most dark-matter-dominated galaxy known, with a mass-to-light ratio within the half-light radius of 3600{sub −2100}{sup +3500} M{sub ⊙} L{sub ⊙}{sup −1}. On the other hand, Martin et al. measured an outer velocity dispersion that is 3.5 ± 2.1 times larger than the central velocity dispersion, suggesting that the system might not be in equilibrium. From new multi-epoch Keck/DEIMOS measurements of 13 member stars in Triangulum II, we constrain the velocity dispersion to be σ{sub v}<3.4 km s{sup −1} (90% C.L.). Our previous measurement of σ{sub v}, based on six stars, was inflated by the presence of a binary star with variable radial velocity. We find no evidence that the velocity dispersion increases with radius. The stars display a wide range of metallicities, indicating that Triangulum II retained supernova ejecta and therefore possesses, or once possessed, a massive dark matter halo. However, the detection of a metallicity dispersion hinges on the membership of the two most metal-rich stars. The stellar mass is lower than galaxies of similar mean stellar metallicity, which might indicate that Triangulum II is either a star cluster or a tidally stripped dwarf galaxy. Detailed abundances of one star show heavily depressed neutron-capture abundances, similar to stars in most other ultra-faint dwarf galaxies but unlike stars in globular clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Conceptual Advances from Werner Complexes to Metal–Organic Frameworks

Alfred Werner's work on the geometric aspects of how ligands bind to metal ions at the end of the 19th century has given rise, in the molecular realm, to organometallic, bioinorganic, and cluster chemistries. By stitching together organic and inorganic units into crystalline porous metal-organic frameworks (MOFs), the connectivity, spatial arrangement, and geometry of those molecular complexes can now be fixed in space and become directly addressable. The fact that MOFs are porous provides additional space within which molecules can further be transformed and their chemistry controlled. Finally, an aspect not available in molecular chemistry but a direct consequence of Werner's analysis of coordination complexes is the ability to have multivariable functionality in MOFs to bring about a continuum of chemical environments, within the repeating order of the framework, from which a substrate can sample and be transformed in ways not possible in molecular complex chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Stellar LOCI. III. Photometric metallicities for half million FGK stars of Stripe 82

We develop a method to estimate photometric metallicities by simultaneously fitting the dereddened colors u−g, g−r, r−i, and i−z from the SDSS with those predicted by the metallicity-dependent stellar loci. The method is tested with a spectroscopic sample of main-sequence stars in Stripe 82 selected from the SDSS DR9 and three open clusters. With 1% photometry, the method is capable of delivering photometric metallicities precise to about 0.05, 0.12, and 0.18 dex at metallicities of 0.0, −1.0, and −2.0, respectively, comparable to the precision achievable with low-resolution spectroscopy at a signal-to-noise ratio of 10. We apply this method to the re-calibrated Stripe 82 catalog and derive metallicities for about 0.5 million stars of colors 0.3<g−i<1.6 mag and distances between 0.3 and 18 kpc. Potential systematics in the metallicities thus derived, due to the contamination of giants and binaries, are investigated. Photometric distances are also calculated. About 91%, 72%, and 53% of the sample stars are brighter than r = 20.5, 19.5, and 18.5 mag, respectively. The median metallicity errors are around 0.19, 0.16, 0.11, and 0.085 dex for the whole sample, and for stars brighter than r = 20.5, 19.5, and 18.5 mag, respectively. The median distance errors are 8.8%, 8.4%, 7.7%, and 7.3% for the aforementioned four groups of stars, respectively. The data are publicly available. Potential applications of the data in studies of the distribution, (sub) structure, and chemistry of the Galactic stellar populations, are briefly discussed. The results will be presented in future papers.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Metal mixtures in urban and rural populations in the US: The Multi-Ethnic Study of Atherosclerosis and the Strong Heart Study

Background: Natural and anthropogenic sources of metal exposure differ for urban and rural residents. We searched to identify patterns of metal mixtures which could suggest common environmental sources and/or metabolic pathways of different urinary metals, and compared metal-mixtures in two population-based studies from urban/sub-urban and rural/town areas in the US: the Multi-Ethnic Study of Atherosclerosis (MESA) and the Strong Heart Study (SHS). Methods: We studied a random sample of 308 White, Black, Chinese-American, and Hispanic participants in MESA (2000–2002) and 277 American Indian participants in SHS (1998–2003). We used principal component analysis (PCA), cluster analysis (CA), and linear discriminant analysis (LDA) to evaluate nine urinary metals (antimony [Sb], arsenic [As], cadmium [Cd], lead [Pb], molybdenum [Mo], selenium [Se], tungsten [W], uranium [U] and zinc [Zn]). For arsenic, we used the sum of inorganic and methylated species (∑As). Results: All nine urinary metals were higher in SHS compared to MESA participants. PCA and CA revealed the same patterns in SHS, suggesting 4 distinct principal components (PC) or clusters (∑As-U-W, Pb-Sb, Cd-Zn, Mo-Se). In MESA, CA showed 2 large clusters (∑As-Mo-Sb-U-W, Cd-Pb-Se-Zn), while PCA showed 4 PCs (Sb-U-W, Pb-Se-Zn, Cd-Mo, ∑As). LDA indicated that ∑As, U, W, and Zn were the most discriminant variables distinguishing MESA and SHS participants. Conclusions: In SHS, the ∑As-U-W cluster and PC might reflect groundwater contamination in rural areas, and the Cd-Zn cluster and PC could reflect common sources from meat products or metabolic interactions. Among the metals assayed, ∑As, U, W and Zn differed the most between MESA and SHS, possibly reflecting disproportionate exposure from drinking water and perhaps food in rural Native communities compared to urban communities around the US. - Highlights: • We identified and compared environmental sources of urinary metals in MESA and SHS. • ∑As-U-W in SHS may reflect groundwater contamination in rural areas. • Cd-Zn in SHS may reflect common sources from meat products or metabolic interaction. • ∑As, U, W, and Zn differed the most between MESA and SHS participants.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Activating Bi p- orbitals in Dispersed Clusters of Amorphous BiO x for Electrocatalytic Nitrogen Reduction

Catalytic strategies based on main group metals are significantly less advanced than those of transition metal catalysis, leaving untapped areas of potentially fruitful research. Here, in this study, we demonstrate an effective approach for the modulation of Bi 6p energy levels during the construction of atomically dispersed clusters of amorphous BiO x . Bi oxidation state is proposed to strongly affects the nitrogen fixation activity, with the half-occupied p z orbitals of the Bi 2+ ions being highly efficient toward electron injection into the inert N 2 molecule. With sufficient catalytic sites to adsorb and activate N 2 , the bonding between N 2 and catalyst is able to be in situ identified. The catalyst shows an outstanding Faraday efficiency (≈30 %) and high yield (≈113 μg h -1 mg -1 cat ) in NH 3 production, outperforming most of the existing catalysts in aqueous solution. These results lay the basis for developing the potential of p-block elements for catalysis of multi-electron reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

HORIZONTAL BRANCH MORPHOLOGY AND MULTIPLE STELLAR POPULATIONS IN THE ANOMALOUS GLOBULAR CLUSTER M 22

M 22 is an anomalous globular cluster that hosts two groups of stars with different metallicity and s-element abundance. The star-to-star light-element variations in both groups, with the presence of individual Na-O and C-N anticorrelations, demonstrates that this Milky Way satellite has experienced a complex star formation history. We have analyzed FLAMES/UVES spectra for seven stars covering a small color interval on the reddest horizontal branch (HB) portion of this cluster and investigated possible relations between the chemical composition of a star and its location along the HB. Our chemical abundance analysis takes into account effects introduced by deviations from the local thermodynamic equilibrium (NLTE effects), which are significant for the measured spectral lines in the atmospheric parameters range spanned by our stars. We find that all the analyzed stars are barium-poor and sodium-poor, thus supporting the idea that the position of a star along the HB is strictly related to the chemical composition, and that the HB morphology is influenced by the presence of different stellar populations.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1981

Dissipational galaxy formation - Confrontation with observations

An exploration is presented of the hypothesis that a protogalaxy consists of an aggregate of interacting gas clouds which undergo mergers with neighboring systems, as envisaged by both the hierarchical clustering and fragmentation schemes of galaxy formation. Both gaseous dissipation and violet relaxation play fundamental roles in this galaxy formation model, in order to account for such diverse structural and dynamical properties of spheroidal galaxies as velocity anisotropy and metallicity gradients. Protogalaxy mergers during the initial stages of galaxy clustering can account for the observed spatial distribution of spiral, S0, and elliptical galaxies, and galaxy formation can occur slowly and at late epochs, since the time scale for disk formation is less than about 10 to the 10th years.

Silk, J.↗

DOE OSTI2020

SPISEA: A Python-based Simple Stellar Population Synthesis Code for Star Clusters

We present Stellar Population Interface for Stellar Evolution and Atmospheres (SPISEA), an open-source Python package that simulates simple stellar populations. The strength of SPISEA is its modular interface which offers the user control of 13 input properties including (but not limited to) the initial mass function, stellar multiplicity, extinction law, and the metallicity-dependent stellar evolution and atmosphere model grids used. The user also has control over the initial–final mass relation in order to produce compact stellar remnants (black holes, neutron stars, and white dwarfs). We demonstrate several outputs produced by the code, including color–magnitude diagrams, HR-diagrams, luminosity functions, and mass functions. SPISEA is object-oriented and extensible, and we welcome contributions from the community. The code and documentation are available on GitHub (https://github.com/astropy/SPISEA) and ReadtheDocs (https://spisea.readthedocs.io/en/latest/), respectively.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2006

On Iron Enrichment, Star Formation, and Type Ia Supernovae in Galaxy Clusters

The nature of star formation and Type Ia supernovae (SNIa) in galaxies in the field and in rich galaxy clusters are contrasted by juxtaposing the buildup of heavy metals in the universe inferred from observed star formation and supernovae rate histories with data on the evolution of Fe abundances in the intracluster medium (ICM). Models for the chemical evolution of Fe in these environments are constructed, subject to observational constraints, for this purpose. While models with a mean delay for SNIa of 3 Gyr and standard initial mass function (IMF) are fully consistent with observations in the field, cluster Fe enrichment immediately tracked a rapid, top-heavy phase of star formation - although transport of Fe into the ICM may have been more prolonged and star formation likely continued beyond redshift 1. The means of this prompt enrichment consisted of SNII yielding greater than or equal to 0.1 solar mass per explosion (if the SNIa rate normalization is scaled down from its value in the field according to the relative number of candidate progenitor stars in the 3 - 8 solar mass range) and/or SNIa with short delay times originating during the rapid star formation epoch. Star formation is greater than 3 times more efficient in rich clusters than in the field, mitigating the overcooling problem in numerical cluster simulations. Both the fraction of baryons cycled through stars, and the fraction of the total present-day stellar mass in the form of stellar remnants, are substantially greater in clusters than in the field.

Loewenstein, Michael↗

DOE OSTI2015

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs

Borophene: Boron in two dimensions Although bulk allotropes of carbon and boron differ greatly, small clusters of these elements show remarkable similarities. Boron analogs of two-dimensional carbon allotropes such as graphene have been predicted. Now Mannix et al. report the formation of two-dimensional boron by depositing the elemental boron onto a silver surface under ultrahigh-vacuum conditions (see the Perspective by Sachdev). The graphene-like structure was buckled, weakly bonded to the substrate, and metallic. Science , this issue p. 1513 ; see also p. 1468

Mannix, Andrew J.↗

DOE OSTI2026

The Kinematically Hot, Extremely Metal-Poor C-19 Stellar Stream in DESI DR2

Stellar streams are the result of a host galaxy's gravitational potential tidally disrupting satellite dwarf galaxies and globular clusters (GCs), causing them to grow leading and trailing tidal tails. The C-19 stellar stream is an extremely metal-poor stellar population, showing chemical abundance patterns characteristic of a globular cluster. However, its large velocity dispersion is difficult to reconcile with a conventional, purely baryonic, disrupting-GC progenitor. Current techniques for stream characterization are primarily applied to Gaia DR3, relying heavily on proper motion measurements. Using the Dark Energy Spectroscopic Instrument (DESI), which provides radial velocities and metallicites for over 10 million stars reaching significantly fainter magnitudes than comparable surveys, we employ a mixture model approach to jointly characterize stream populations in proper motions, radial velocities, and metallicities against a Milky Way halo background. By applying this framework to the C-19 stellar stream, we identify a total of 47 spectroscopically confirmed member stars, of which 41 are newly identified and only 6 were previously reported in the literature. In this work, we measure a velocity dispersion of $7.8^{+1.5}_{-1.3}$ km s$^{-1}$ and a mean metallicity of [Fe/H] = $-3.36^{+0.12}_{-0.10}$. We further identify a novel 'spur' feature within the stream. We conclude that our measurements are in line with previous works identifying C-19 as a 'hot', metal-poor stream. In forthcoming work, we will apply this approach to many more streams in the DESI footprint, enabling population-level comparisons with predictions from simulations.

Mohammed, Nasser [Toronto U.] (ORCID:0009000812240↗

DOE OSTI2026

The Kinematically Hot, Extremely Metal-Poor C-19 Stellar Stream in DESI DR2

Mohammed, Nasser [Toronto U.] (ORCID:0009000812240↗

DOE OSTI2020

Encoding Multilayer Complexity in Anti‐Counterfeiting Heterometallic MOF‐Based Optical Tags

Abstract Optical tags provide a way to quickly and unambiguously identify valuable assets. Current tag fluorophore options lack the tunability to allow combined methods of encoding in a single material. Herein we report a design strategy to encode multilayer complexity in a family of heterometallic rare‐earth metal–organic frameworks based on highly connected nonanuclear clusters. To impart both intricacy and security, a synergistic approach was implemented resulting in both overt (visible) and covert (near‐infrared, NIR) properties, with concomitant multi‐emissive spectra and tunable luminescence lifetimes. Tag authentication is validated with a variety of orthogonal detection methodologies. Importantly, the effect induced by subtle compositional changes on intermetallic energy transfer, and thus on the resulting photophysical properties, is demonstrated. This strategy can be widely implemented to create a large library of highly complex, difficult‐to‐counterfeit optical tags.

Deneff, Jacob I.↗

DOE OSTI2020

Encoding Multilayer Complexity in Anti-Counterfeiting Heterometallic MOF-based Optical Tags

Optical tags provide a way to quickly and unambiguously identify valuable assets. Current tag fluorophore options lack the tunability to allow combined methods of encoding in a single material. Here we report a design strategy to encode multilayer complexity in a family of heterometallic rare-earth metal-organic frameworks based on highly connected nonanuclear clusters. To impart both intricacy and security, a synergistic approach was implemented resulting in both overt (visible) and covert (near infrared, NIR) properties, with concomitant multi-emissive spectra and tunable luminescence lifetimes. Tag authentication is validated with a variety of orthogonal detection methodologies. Importantly, the effect induced by subtle compositional changes on intermetallic energy transfer, and thus on the resulting photophysical properties, is demonstrated. This strategy can be widely implemented to create a large library of highly complex, difficult to counterfeit optical tags.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗