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DOE OSTI2019

Microseismic Focal Mechanisms and Implications for Changes in Stress during the 2014 Newberry EGS Stimulation

We adapt the relative polarity method from Shelly et al. (2016) to compute focal mechanisms for microearthquakes associated with the 2014 hydroshearing stimulation at the Newberry volcano geothermal site. We focus the analysis on events relocated by Aguiar and Myers (2018), who report that six event clusters predominantly comprise the 2014 sequence. Data quality allows focal mechanism analysis for four of the six event clusters. We use Hardebeck and Shearer (2002, 2003; hereafter HASH) to compute focal mechanisms based on first–motion polarities and S/P amplitude ratios. We manually determine P– and S–wave polarities for a well–recorded reference event in each cluster, then use waveform cross correlation to determine whether recordings of other events in the cluster are the same or reversed polarity at each network station. Here, most waveform polarities are consistent with the affiliated reference event, indicating similar focal mechanisms within each cluster. The deeper clusters are east–west–striking normal faults, whereas the shallower clusters, close to the top of the open–hole section of the borehole, are strike slip with east–west motion. Regional studies and prestimulation borehole breakouts find the maximum stress direction is vertical and maximum horizontal stress is approximately north–south. Fault geometry and focal mechanisms of microseismicity during the stimulation suggest that increased pressure from fluid injection predominantly caused changes in horizontal stress, consistent with predictions from numerical studies of stress change caused by fluid injection. At shallow depths, where previous studies suggest the difference between vertical and horizontal stress is lowest, injection appears to have rotated the direction of maximum stress from vertical to horizontal, resulting in strike–slip motion. At greater depth, vertical stress continued to be the dominant direction during the stimulation, but fault orientation indicates either reactivation of pre–existing fractures or rotation of the direction of maximum horizontal stress from approximately north–south to east–west.

15 GEOTHERMAL ENERGY↗

DOE OSTI2023

Proper orthogonal descriptors for efficient and accurate interatomic potentials

Here, we present the proper orthogonal descriptors for efficient and accuracy representation of the potential energy surface. The potential energy surface is represented as a many-body expansion of parametrized potentials in which the potentials are functions of atom positions and parameters. The proper orthogonal decomposition is employed to decompose the parametrized potentials into a set of proper orthogonal descriptors (PODs). Because of the rapid convergence of the proper orthogonal decomposition, relevant snapshots can be sampled exhaustively to represent the atomic neighborhood environment accurately with a small number of descriptors. The proper orthogonal descriptors are used to develop interatomic potentials by using a linear expansion of the descriptors and determining the expansion coefficients from a weighted least-squares regression against a density functional theory (DFT) training set. We present a comprehensive evaluation of the POD potentials on previously published DFT data sets comprising Li, Mo, Cu, Ni, Si, Ge, and Ta elements. The data sets represent a diverse pool of metals, transition metals, and semiconductors. The accuracy of the POD potentials are comparable to that of state-of-the-art machine learning potentials such as the spectral neighbor analysis potential (SNAP) and the atomic cluster expansion (ACE).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Synthetic galaxy clusters and observations based on Dark Energy Survey Year 3 Data

ABSTRACT We develop a novel data-driven method for generating synthetic optical observations of galaxy clusters. In cluster weak lensing, the interplay between analysis choices and systematic effects related to source galaxy selection, shape measurement, and photometric redshift estimation can be best characterized in end-to-end tests going from mock observations to recovered cluster masses. To create such test scenarios, we measure and model the photometric properties of galaxy clusters and their sky environments from the Dark Energy Survey Year 3 (DES Y3) data in two bins of cluster richness $\lambda \in [30; 45)$, $\lambda \in [45; 60)$ and three bins in cluster redshift ($z\in [0.3; 0.35)$, $z\in [0.45; 0.5)$ and $z\in [0.6; 0.65)$. Using deep-field imaging data, we extrapolate galaxy populations beyond the limiting magnitude of DES Y3 and calculate the properties of cluster member galaxies via statistical background subtraction. We construct mock galaxy clusters as random draws from a distribution function, and render mock clusters and line-of-sight catalogues into synthetic images in the same format as actual survey observations. Synthetic galaxy clusters are generated from real observational data, and thus are independent from the assumptions inherent to cosmological simulations. The recipe can be straightforwardly modified to incorporate extra information, and correct for survey incompleteness. New realizations of synthetic clusters can be created at minimal cost, which will allow future analyses to generate the large number of images needed to characterize systematic uncertainties in cluster mass measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

The Projected Dark and Baryonic Ellipsoidal Structure of 20 CLASH Galaxy Clusters

We reconstruct the two-dimensional (2D) matter distributions in 20 high-mass galaxy clusters selected from the CLASH survey by using the new approach of performing a joint weak gravitational lensing analysis of 2D shear and azimuthally averaged magnification measurements. This combination allows for a complete analysis of the field, effectively breaking the mass-sheet degeneracy. In a Bayesian framework, we simultaneously constrain the mass profile and morphology of each individual cluster, assuming an elliptical Navarro–Frenk–White halo characterized by the mass, concentration, projected axis ratio, and position angle (PA) of the projected major axis. We find that spherical mass estimates of the clusters from azimuthally averaged weak-lensing measurements in previous work are in excellent agreement with our results from a full 2D analysis. Combining all 20 clusters in our sample, we detect the elliptical shape of weak-lensing halos at the 5σ significance level within a scale of 2 $\mathrm{Mpc}\,{h}^{-1}$. The median projected axis ratio is 0.67 ± 0.07 at a virial mass of ${M}_{\mathrm{vir}}=(15.2\pm 2.8)\times {10}^{14}\,{M}_{\odot }$, which is in agreement with theoretical predictions from recent numerical simulations of the standard collisionless cold dark matter model. We also study misalignment statistics of the brightest cluster galaxy, X-ray, thermal Sunyaev–Zel'dovich effect, and strong-lensing morphologies with respect to the weak-lensing signal. Among the three baryonic tracers studied here, we find that the X-ray morphology is best aligned with the weak-lensing mass distribution, with a median misalignment angle of $| {\rm{\Delta }}\mathrm{PA}| =21^\circ \pm 7^\circ $. We also conduct a stacked quadrupole shear analysis of the 20 clusters assuming that the X-ray major axis is aligned with that of the projected mass distribution. In conclusion, this yields a consistent axis ratio of 0.67 ± 0.10, suggesting again a tight alignment between the intracluster gas and dark matter.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

On the merging cluster Abell 578 and its central radio galaxy 4C+67.13

Here we analyze radio, optical, and X-ray data for the peculiar cluster Abell 578. This cluster is not fully relaxed and consists of two merging sub-systems. The brightest cluster galaxy (BCG), CGPG 0719.8+6704, is a pair of interacting ellipticals with projected separation ∼10 kpc, the brighter of which hosts the radio source 4C+67.13. The Fanaroff–Riley type-II radio morphology of 4C+67.13 is unusual for central radio galaxies in local Abell clusters. Our new optical spectroscopy revealed that both nuclei of the CGPG 0719.8+6704 pair are active, albeit at low accretion rates corresponding to the Eddington ratio ∼10{sup −4} (for the estimated black hole masses of ∼3×10{sup 8} M{sub ⊙} and ∼10{sup 9} M{sub ⊙}). The gathered X-ray (Chandra) data allowed us to confirm and to quantify robustly the previously noted elongation of the gaseous atmosphere in the dominant sub-cluster, as well as a large spatial offset (∼60 kpc projected) between the position of the BCG and the cluster center inferred from the modeling of the X-ray surface brightness distribution. Detailed analysis of the brightness profiles and temperature revealed also that the cluster gas in the vicinity of 4C+67.13 is compressed (by a factor of about ∼1.4) and heated (from ≃2.0 keV up to 2.7 keV), consistent with the presence of a weak shock (Mach number ∼1.3) driven by the expanding jet cocoon. This would then require the jet kinetic power of the order of ∼10{sup 45} erg s{sup −1}, implying either a very high efficiency of the jet production for the current accretion rate, or a highly modulated jet/accretion activity in the system.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

DFSynthesizer: Dataflow-based Synthesis of Spiking Neural Networks to Neuromorphic Hardware

Spiking Neural Networks (SNNs) are an emerging computation model that uses event-driven activation and bio-inspired learning algorithms. SNN-based machine learning programs are typically executed on tile-based neuromorphic hardware platforms, where each tile consists of a computation unit called a crossbar, which maps neurons and synapses of the program. However, synthesizing such programs on an off-the-shelf neuromorphic hardware is challenging. This is because of the inherent resource and latency limitations of the hardware, which impact both model performance, e.g., accuracy, and hardware performance, e.g., throughput. We propose DFSynthesizer, an end-to-end framework for synthesizing SNN-based machine learning programs to neuromorphic hardware. The proposed framework works in four steps. First, it analyzes a machine learning program and generates SNN workload using representative data. Second, it partitions the SNN workload and generates clusters that fit on crossbars of the target neuromorphic hardware. Third, it exploits the rich semantics of the Synchronous Dataflow Graph (SDFG) to represent a clustered SNN program, allowing for performance analysis in terms of key hardware constraints such as number of crossbars, dimension of each crossbar, buffer space on tiles, and tile communication bandwidth. Finally, it uses a novel scheduling algorithm to execute clusters on crossbars of the hardware, guaranteeing hardware performance. We evaluate DFSynthesizer with 10 commonly used machine learning programs. Our results demonstrate that DFSynthesizer provides a much tighter performance guarantee compared to current mapping approaches.

Computer Science↗

NASA NTRS1980

Carbon Fibers Conductivity Studies

In an attempt to understand the process of electrical conduction in polyacrylonitrile (PAN)-based carbon fibers, calculations were carried out on cluster models of the fiber consisting of carbon, nitrogen, and hydrogen atoms using the modified intermediate neglect of differential overlap (MINDO) molecular orbital (MO) method. The models were developed based on the assumption that PAN carbon fibers obtained with heat treatment temperatures (HTT) below 1000 C retain nitrogen in a graphite-like lattice. For clusters modeling an edge nitrogen site, analysis of the occupied MO's indicated an electron distribution similar to that of graphite. A similar analysis for the somewhat less stable interior nitrogen site revealed a partially localized II electron distribution around the nitrogen atom. The differences in bonding trends and structural stability between edge and interior nitrogen clusters led to a two-step process proposed for nitrogen evolution with increasing HTT.

Yang, C. Y.↗

DOE OSTI2022

X-ray absorption spectroscopy insights on the structure anisotropy and charge transfer in Chevrel Phase chalcogenides

Here, the electronic structure and local coordination of binary (Mo 6 T 8 ) and ternary Chevrel Phases (M x Mo 6 T 8 ) are investigated for a range of metal intercalant and chalcogen compositions. We evaluate differences in the Mo L 3 -edge and K-edge X-ray absorption near edge structure across the suite of chalcogenides M x Mo 6 T 8 (M = Cu, Ni, x = 1–2, T = S, Se, Te), quantifying the effect of compositional and structural modification on electronic structure. Furthermore, we highlight the expansion, contraction, and anisotropy of Mo 6 clusters within these Chevrel Phase frameworks through extended X-ray absorption fine structure analysis. Our results show that metal-to-cluster charge transfer upon intercalation is dominated by the chalcogen acceptors, evidenced by significant changes in their respective X-ray absorption spectra in comparison to relatively unaffected Mo cations. These results explain the effects of metal intercalation on the electronic and local structure of Chevrel Phases across various chalcogen compositions, and aid in rationalizing electron distribution within the structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

PROBING THE EXTREME REALM OF ACTIVE GALACTIC NUCLEUS FEEDBACK IN THE MASSIVE GALAXY CLUSTER, RX J1532.9+3021

We present a detailed Chandra, XMM-Newton, Very Large Array (VLA) and Hubble Space Telescope analysis of one of the strongest cool core clusters known, RX J1532.9+3021 (z = 0.3613). Using new, deep 90 ks Chandra observations, we confirm the presence of a western X-ray cavity or bubble, and report on a newly discovered eastern X-ray cavity. The total mechanical power associated with these active galactic nucleus (AGN) driven outflows is (22 ± 9) × 10{sup 44} erg s{sup –1}, and is sufficient to offset the cooling, indicating that AGN feedback still provides a viable solution to the cooling flow problem even in the strongest cool core clusters. Based on the distribution of the optical filaments, as well as a jet-like structure seen in the 325 MHz VLA radio map, we suggest that the cluster harbors older outflows along the north to south direction. The jet of the central AGN is therefore either precessing or sloshing-induced motions have caused the outflows to change directions. There are also hints of an X-ray depression to the north aligned with the 325 MHz jet-like structure, which might represent the highest redshift ghost cavity discovered to date. We further find evidence of a cold front (r ≈ 65 kpc) that coincides with the outermost edge of the western X-ray cavity and the edge of the radio mini-halo. The common location of the cold front with the edge of the radio mini-halo supports the idea that the latter originates from electrons being reaccelerated due to sloshing-induced turbulence. Alternatively, its coexistence with the edge of the X-ray cavity may be due to cool gas being dragged out by the outburst. We confirm that the central AGN is highly sub-Eddington and conclude that a >10{sup 10} M{sub ☉} or a rapidly spinning black hole is favored to explain both the radiative-inefficiency of the AGN and the powerful X-ray cavities.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1979

Bonding of nitrogen atoms on Cu/001/ surfaces - A cluster approach

A study of the chemisorption of nitrogen atoms on a copper surface has been performed, based on an analysis of the electronic structure of the Cu5N cluster obtained from self-consistent-field X-alpha scattered-wave calculations. Calculations show that the chemisorption of nitrogen on Cu(001) surfaces induces peaks below and above the Cu d-band region in the total density of states curve. The bonding orbitals formed between the N 2p and the Cu valence orbitals are generally found near the bottom of the Cu d-band region, while the antibonding orbitals formed between the N 2p and Cu orbitals are found to lie above the Cu d-band region. These hybridized orbitals involving the N 2p orbital gave a satisfactory interpretation of the adsorbate-induced structure reported in N/Cu(001) ultraviolet photoemission studies.

Yu, H. L.↗

DOE OSTI2020

Tomographic galaxy clustering with the Subaru Hyper Suprime-Cam first year public data release

We analyze the clustering of galaxies in the first public data release of the HSC Subaru Strategic Program. Despite the relatively small footprints of the observed fields, the data are an excellent proxy for the deep photometric datasets that will be acquired by LSST, and are therefore an ideal test bed for the analysis methods being implemented by the LSST DESC. We select a magnitude limited sample with i<24.5 and analyze it in four redshift bins covering 0.15≲z≲1.5. We carry out a Fourier-space analysis of the two-point clustering of this sample, including all auto- and cross-correlations. We demonstrate the use of map-level deprojection methods to account for fluctuations in the galaxy number density caused by observational systematics. Through an HOD analysis, we place constraints on the characteristic halo masses of this sample, finding a good fit up to scales k max = 1Mpc –1 , including both auto- and cross-correlations. Our results show monotonically decreasing average halo masses, which can be interpreted in terms of the drop-out of red galaxies at high redshifts for a flux-limited sample. In terms of photometric redshift systematics, we show that additional care is needed in order to marginalize over uncertainties in the redshift distribution in galaxy clustering, and that these uncertainties can be constrained by including cross-correlations. We are able to make a ~3σ detection of lensing magnification in the HSC data. Our results are stable to variations in σ 8 and Ω c and we find constraints that agree well with measurements from Planck and low-redshift probes. Lastly, we use our pipeline to study the clustering of galaxies as a function of limiting flux, and provide a simple fitting function for the linear galaxy bias for magnitude limited samples as a function of limiting magnitude and redshift.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Tomographic Galaxy Clustering with the Subaru Hyper Suprime-Cam First Year Public Data Release

We analyze the clustering of galaxies in the first public data release of the HSC Subaru Strategic Program. Despite the relatively small footprints of the observed fields, the data are an excellent proxy for the deep photometric datasets that will be acquired by LSST, and are therefore an ideal test bed for the analysis methods being implemented by the LSST DESC. We select a magnitude limited sample with $i<24.5$ and analyze it in four redshift bins covering $0.15\lesssim z \lesssim1.5$. We carry out a Fourier-space analysis of the two-point clustering of this sample, including all auto- and cross-correlations. We demonstrate the use of map-level deprojection methods to account for fluctuations in the galaxy number density caused by observational systematics. Through an HOD analysis, we place constraints on the characteristic halo masses of this sample, finding a good fit up to scales $k_{\rm max}=1\,{\rm Mpc}^{-1}$, including both auto- and cross-correlations. Our results show monotonically decreasing average halo masses, which can be interpreted in terms of the drop-out of red galaxies at high redshifts for a flux-limited sample. In terms of photometric redshift systematics, we show that additional care is needed in order to marginalize over uncertainties in the redshift distribution in galaxy clustering, and that these uncertainties can be constrained by including cross-correlations. We are able to make a $\sim3\sigma$ detection of lensing magnification in the HSC data. Our results are stable to variations in $\sigma_8$ and $\Omega_c$ and we find constraints that agree well with measurements from Planck and low-redshift probes. Finally, we use our pipeline to study the clustering of galaxies as a function of limiting flux, and provide a simple fitting function for the linear galaxy bias for magnitude limited samples as a function of limiting magnitude and redshift. [abridged]

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1989

NETRA: A parallel architecture for integrated vision systems 2: Algorithms and performance evaluation

In part 1 architecture of NETRA is presented. A performance evaluation of NETRA using several common vision algorithms is also presented. Performance of algorithms when they are mapped on one cluster is described. It is shown that SIMD, MIMD, and systolic algorithms can be easily mapped onto processor clusters, and almost linear speedups are possible. For some algorithms, analytical performance results are compared with implementation performance results. It is observed that the analysis is very accurate. Performance analysis of parallel algorithms when mapped across clusters is presented. Mappings across clusters illustrate the importance and use of shared as well as distributed memory in achieving high performance. The parameters for evaluation are derived from the characteristics of the parallel algorithms, and these parameters are used to evaluate the alternative communication strategies in NETRA. Furthermore, the effect of communication interference from other processors in the system on the execution of an algorithm is studied. Using the analysis, performance of many algorithms with different characteristics is presented. It is observed that if communication speeds are matched with the computation speeds, good speedups are possible when algorithms are mapped across clusters.

Choudhary, Alok N.↗

DOE OSTI2015

THE ENTIRE VIRIAL RADIUS OF THE FOSSIL CLUSTER RX J1159+5531. I. GAS PROPERTIES

Previous analysis of the fossil-group/cluster RX J1159+5531 with X-ray observations from a central Chandra pointing and an offset-north Suzaku pointing indicate a radial intracluster medium (ICM) entropy profile at the virial radius (R{sub vir}) consistent with predictions from gravity-only cosmological simulations, in contrast to other cool-core clusters. To examine the generality of these results, we present three new Suzaku observations that, in conjunction with the north pointing, provide complete azimuthal coverage out to R{sub vir}. With two new Chandra ACIS-I observations overlapping the north Suzaku pointing, we have resolved ≳50% of the cosmic X-ray background there. We present radial profiles of the ICM density, temperature, entropy, and pressure obtained for each of the four directions. We measure only modest azimuthal scatter in the ICM properties at R{sub 200} between the Suzaku pointings: 7.6% in temperature and 8.6% in density, while the systematic errors can be significant. The temperature scatter, in particular, is lower than that studied at R{sub 200} for a small number of other clusters observed with Suzaku. These azimuthal measurements verify that RX J1159+5531 is a regular, highly relaxed system. The well-behaved entropy profiles we have measured for RX J1159+5531 disfavor the weakening of the accretion shock as an explanation of the entropy flattening found in other cool-core clusters but is consistent with other explanations such as gas clumping, electron-ion non-equilibrium, non-thermal pressure support, and cosmic-ray acceleration. Finally, we mention that the large-scale galaxy density distribution of RX J1159+5531 seems to have little impact on its gas properties near R{sub vir}.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

A METHOD TO SEARCH FOR BULK MOTIONS IN THE ICM WITH CHANDRA CCD SPECTRA: APPLICATION TO THE BULLET CLUSTER

We propose a strategy to search for bulk motions in the intracluster medium (ICM) of merging clusters based on Chandra CCD data. Our goal is to derive robust measurements of the average redshift of projected ICM regions obtained from the centroid of the K{sub α} line emission. We thoroughly explore the effect of the unknown temperature structure along the line of sight to accurately evaluate the systematic uncertainties on the ICM redshift. We apply our method to the “Bullet cluster” (1E 0657-56). We directly identify 23 independent regions on the basis of the surface brightness contours, and measure the redshift of the ICM averaged along the line of sight in each. We find that the redshift distribution across these regions is marginally inconsistent with the null hypothesis of a constant redshift or no bulk motion in the ICM, at a confidence level of about 2σ. We tentatively identify the regions most likely affected by bulk motions and find a maximum velocity gradient of about (46 ± 13) km s{sup −1} kpc{sup −1} along the line of sight on a scale of ∼260 kpc along the path of the “bullet.” We interpret this as the possible signature of a significant mass of ICM pushed away along a direction perpendicular to the merging. This preliminary result is promising for a systematic search for bulk motions in bright, moderate-redshift clusters based on spatially resolved spectral analysis of Chandra CCD data.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2012

The Outer Limits of Galaxy Clusters: Observations to the Virial Radius with Suzaku, XMM,and Chandra

The outskirts of galaxy clusters, near the virial radius, remain relatively unexplored territory and yet are vital to our understanding of cluster growth, structure, and mass. In this presentation, we show the first results from a program to constrain the sate of the outer intra-cluster medium (ICM) in a large sample of galaxy clusters, exploiting the strengths of three complementary X-ray observatories: Suzaku (low, stable background), XMM-Newton (high sensitivity),and Chandra (good spatial resolution). By carefully combining observations from the cluster core to beyond r200, we are able to identify and reduce systematic uncertainties that would impede our spatial and spectral analysis using a single telescope. Our sample comprises nine clusters at z is approximately 0.1-0.2 fully covered in azimuth to beyond r200, and our analysis indicates that the ICM is not in hydrostatic equilibrium in the cluster outskirts, where we see clear azimuthal variations in temperature and surface brightness. In one of the clusters, we are able to measure the diffuse X-ray emission well beyond r200, and we find that the entropy profile and the gas fraction are consistent with expectations from theory and numerical simulations. These results stand in contrast to recent studies which point to gas clumping in the outskirts; the extent to which differences of cluster environment or instrumental effects factor in this difference remains unclear. From a broader perspective, this project will produce a sizeable fiducial data set for detailed comparison with high-resolution numerical simulations.

Miller, Eric D.↗

DOE OSTI2019

Optical follow-up study of 32 high-redshift galaxy cluster candidates from Planck with the William Herschel Telescope

Abstract The Planck satellite has detected cluster candidates via the Sunyaev Zel’dovich (SZ) effect, but the optical follow-up required to confirm these candidates is still incomplete, especially at high redshifts and for SZ detections at low significance. In this work, we present our analysis of optical observations obtained for 32 Planck cluster candidates using ACAM on the 4.2-m William Herschel Telescope. These cluster candidates were pre-selected using SDSS, WISE, and Pan-STARRS images to likely represent distant clusters at redshifts z ≳ 0.7. We obtain photometric redshift and richness estimates for all of the cluster candidates from a red-sequence analysis of r-, i-, and z-band imaging data. In addition, long-slit observations allow us to measure the redshifts of a subset of the clusters spectroscopically. The optical richness is often lower than expected from the inferred SZ mass when compared to scaling relations previously calibrated at low redshifts. This likely indicates the impact of Eddington bias and projection effects or noise-induced detections, especially at low-SZ significance. Thus, optical follow-up not only provides redshift measurements, but also an important independent verification method. We find that 18 (7) of the candidates at redshifts z > 0.5 (z > 0.8) are at least half as rich as expected from scaling relations, thereby clearly confirming these candidates as massive clusters. While the complex selection function of our sample due to our pre-selection hampers its use for cosmological studies, we do provide a validation of massive high-redshift clusters particularly suitable for further astrophysical investigations.

Zohren, Hannah↗

DOE OSTI2018

Electronic and Magnetic Properties of Os-Doped Rhodium Clusters: a Theoretical Study

The stability and electronic and magnetic properties of Rh{sub n}Os (n= 2–12) clusters in their most stable configurations were systematically studied by using density functional theory (DFT) at M06L/aug-cc-pVDZ level. Calculation of the second-order difference of energies and fragmentation energies exhibited that Rh{sub 3}Os, Rh{sub 5}Os, Rh{sub 7}Os, and Rh{sub 9}Os clusters are more stable than any other clusters. The calculated HOMO-LUMO energy gaps of the Rh{sub n}Os clusters are found to be in the range of 0.018 to 0.299 eV, implying that the metallic behavior can appear in these clusters. Accordingly, the Rh{sub n}Os clusters can be employed as heterogeneous nanocatalysts in many chemical reactions. The local Fukui function (f{sub k}{sup −}) has also been calculated, and the obtained results reveal that the highest f{sub k}{sup −} values are predicted for the Rh atoms. Therefore, the Rh atoms in the clusters are considered the most reactive sites that undergo reactions with electrophilic reagents. The analysis of the magnetic properties of the Rh{sub n}Os clusters shows that the total magnetic moment per atom of these clusters varies from 0.67 to 1.75 µ{sub B}/atom. And, the PDOS analysis reveals that the d orbitals play a crucial role for the magnetism of the Rh{sub n}Os clusters, and the contribution of the s and p orbitals is small.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗