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DOE OSTI2014

Search for cosmic-ray-induced gamma-ray emission in galaxy clusters

Current theories predict relativistic hadronic particle populations in clusters of galaxies in addition to the already observed relativistic leptons. In these scenarios hadronic interactions give rise to neutral pions which decay into γ rays that are potentially observable with the Large Area Telescope (LAT) on board the Fermi space telescope. We present a joint likelihood analysis searching for spatially extended γ-ray emission at the locations of 50 galaxy clusters in four years of Fermi-LAT data under the assumption of the universal cosmic-ray (CR) model proposed by Pinzke and Pfrommer. We find an excess at a significance of 2.7σ, which upon closer inspection, however, is correlated to individual excess emission toward three galaxy clusters: A400, A1367, and A3112. We discuss these cases in detail and conservatively attribute the emission to unmodeled background systems (for example, radio galaxies within the clusters).Through the combined analysis of 50 clusters, we exclude hadronic injection efficiencies in simple hadronic models above 21% and establish limits on the CR to thermal pressure ratio within the virial radius, R {sub 200}, to be below 1.25%-1.4% depending on the morphological classification. In addition, we derive new limits on the γ-ray flux from individual clusters in our sample.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

On the interaction of the PKS B1358–113 radio galaxy with the A1836 cluster

Here we present the analysis of multifrequency data gathered for the Fanaroff-Riley type-II (FR II) radio galaxy PKS B1358-113, hosted in the brightest cluster galaxy in the center of A1836. The galaxy harbors one of the most massive black holes known to date, and our analysis of the acquired optical data reveals that this black hole is only weakly active, with a mass accretion rate M-dot {sub acc}∼2×10{sup −4} M-dot {sub Edd}∼0.02 M{sub ⊙} yr{sup –1}. Based on analysis of new Chandra and XMM-Newton X-ray observations and archival radio data, and assuming the well-established model for the evolution of FR II radio galaxies, we derive the preferred range for the jet kinetic luminosity L {sub j} ∼ (1-6) × 10{sup –3} L {sub Edd} ∼ (0.5-3) × 10{sup 45} erg s{sup –1}. This is above the values implied by various scaling relations proposed for radio sources in galaxy clusters, being instead very close to the maximum jet power allowed for the given accretion rate. We also constrain the radio source lifetime as τ{sub j} ∼ 40-70 Myr, meaning the total amount of deposited jet energy E {sub tot} ∼ (2-8) × 10{sup 60} erg. We argue that approximately half of this energy goes into shock heating of the surrounding thermal gas, and the remaining 50% is deposited into the internal energy of the jet cavity. The detailed analysis of the X-ray data provides indication for the presence of a bow shock driven by the expanding radio lobes into the A1836 cluster environment. We derive the corresponding shock Mach number in the range M{sub sh}∼2--4, which is one of the highest claimed for clusters or groups of galaxies. This, together with the recently growing evidence that powerful FR II radio galaxies may not be uncommon in the centers of clusters at higher redshifts, supports the idea that jet-induced shock heating may indeed play an important role in shaping the properties of clusters, galaxy groups, and galaxies in formation. In this context, we speculate on a possible bias against detecting stronger jet-driven shocks in poorer environments, resulting from inefficient electron heating at the shock front, combined with a relatively long electron-ion temperature equilibration timescale.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Measuring galaxy cluster masses with CMB lensing using a Maximum Likelihood estimator: statistical and systematic error budgets for future experiments

We develop a Maximum Likelihood estimator (MLE) to measure the masses of galaxy clusters through the impact of gravitational lensing on the temperature and polarization anisotropies of the cosmic microwave background (CMB). We show that, at low noise levels in temperature, this optimal estimator outperforms the standard quadratic estimator by a factor of two. For polarization, we show that the Stokes Q/U maps can be used instead of the traditional E- and B-mode maps without losing information. We test and quantify the bias in the recovered lensing mass for a comprehensive list of potential systematic errors. Using realistic simulations, we examine the cluster mass uncertainties from CMB-cluster lensing as a function of an experiment’s beam size and noise level. We predict the cluster mass uncertainties will be 3 - 6% for SPT-3G, AdvACT, and Simons Array experiments with 10,000 clusters and less than 1% for the CMB-S4 experiment with a sample containing 100,000 clusters. The mass constraints from CMB polarization are very sensitive to the experimental beam size and map noise level: for a factor of three reduction in either the beam size or noise level, the lensing signal-to-noise improves by roughly a factor of two.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Constraining radio mode feedback in galaxy clusters with the cluster radio AGNs properties to z ∼ 1

ABSTRACT We study the properties of the Sydney University Molonglo Sky Survey (SUMSS) 843 MHz radio active galactic nuclei (AGNs) population in galaxy clusters from two large catalogues created using the Dark Energy Survey (DES): ∼11 800 optically selected RM-Y3 and ∼1000 X-ray selected MARD-Y3 clusters. We show that cluster radio loud AGNs are highly concentrated around cluster centres to $z$ ∼ 1. We measure the halo occupation number for cluster radio AGNs above a threshold luminosity, finding that the number of radio AGNs per cluster increases with cluster halo mass as N ∝ M1.2 ± 0.1 (N ∝ M0.68 ± 0.34) for the RM-Y3 (MARD-Y3) sample. Together, these results indicate that radio mode feedback is favoured in more massive galaxy clusters. Using optical counterparts for these sources, we demonstrate weak redshift evolution in the host broad-band colours and the radio luminosity at fixed host galaxy stellar mass. We use the redshift evolution in radio luminosity to break the degeneracy between density and luminosity evolution scenarios in the redshift trend of the radio AGNs luminosity function (LF). The LF exhibits a redshift trend of the form (1 + $z$)γ in density and luminosity, respectively, of γD = 3.0 ± 0.4 and γP = 0.21 ± 0.15 in the RM-Y3 sample, and γD = 2.6 ± 0.7 and γP = 0.31 ± 0.15 in MARD-Y3. We discuss the physical drivers of radio mode feedback in cluster AGNs, and we use the cluster radio galaxy LF to estimate the average radio-mode feedback energy as a function of cluster mass and redshift and compare it to the core (<0.1R500) X-ray radiative losses for clusters at $z$ < 1.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

CLASH: JOINT ANALYSIS OF STRONG-LENSING, WEAK-LENSING SHEAR, AND MAGNIFICATION DATA FOR 20 GALAXY CLUSTERS

We present a comprehensive analysis of strong-lensing, weak-lensing shear and magnification data for a sample of 16 X-ray-regular and 4 high-magnification galaxy clusters at 0.19≲z≲0.69 selected from Cluster Lensing And Supernova survey with Hubble (CLASH). Our analysis combines constraints from 16-band Hubble Space Telescope observations and wide-field multi-color imaging taken primarily with Suprime-Cam on the Subaru Telescope, spanning a wide range of cluster radii (10″–16′). We reconstruct surface mass density profiles of individual clusters from a joint analysis of the full lensing constraints, and determine masses and concentrations for all of the clusters. We find the internal consistency of the ensemble mass calibration to be ≤5% ± 6% in the one-halo regime (200–2000 kpc h{sup −1}) compared to the CLASH weak-lensing-only measurements of Umetsu et al. For the X-ray-selected subsample of 16 clusters, we examine the concentration–mass (c–M) relation and its intrinsic scatter using a Bayesian regression approach. Our model yields a mean concentration of c|{sub z=0.34}=3.95±0.35 at M{sub 200c} ≃ 14 × 10{sup 14} M{sub ⊙} and an intrinsic scatter of σ(lnc{sub 200c})=0.13±0.06, which is in excellent agreement with Λ cold dark matter predictions when the CLASH selection function based on X-ray morphological regularity and the projection effects are taken into account. We also derive an ensemble-averaged surface mass density profile for the X-ray-selected subsample by stacking their individual profiles. The stacked lensing signal is detected at 33σ significance over the entire radial range ≤4000 kpc h{sup −1}, accounting for the effects of intrinsic profile variations and uncorrelated large-scale structure along the line of sight. The stacked mass profile is well described by a family of density profiles predicted for cuspy dark-matter-dominated halos in gravitational equilibrium, namely, the Navarro–Frenk–White (NFW), Einasto, and DARKexp models, whereas the single power-law, cored isothermal and Burkert density profiles are disfavored by the data. We show that cuspy halo models that include the large-scale two-halo term provide improved agreement with the data. For the NFW halo model, we measure a mean concentration of c{sub 200c}=3.79{sub −0.28}{sup +0.30} at M{sub 200c}=14.1{sub −1.0}{sup +1.0}×10{sup 14} M{sub ⊙}, demonstrating consistency between the complementary analysis methods.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The velocity distribution function of galaxy clusters as a cosmological probe

We present a new approach for quantifying the abundance of galaxy clusters and constraining cosmological parameters using dynamical measurements. In the standard method, galaxy line-of-sight velocities, v, or velocity dispersions are used to infer cluster masses, M, to quantify the halo mass function (HMF), dn(M)/dlog(M), which is strongly affected by mass measurement errors. In our new method, the probability distributions of velocities for each cluster in the sample are summed to create a new statistic called the velocity distribution function (VDF), dn(v)/dv. The VDF can be measured more directly and precisely than the HMF and can be robustly predicted with cosmological simulations that capture the dynamics of subhalos or galaxies. We apply these two methods to realistic (ideal) mock cluster catalogs with (without) interlopers and forecast the bias and constraints on the matter density parameter Ω{sub m} and the amplitude of matter fluctuations σ{sub 8} in flat ΛCDM cosmologies. For an example observation of 200 massive clusters, the VDF with (without) interloping galaxies constrains the parameter combination σ{sub 8} Ω{sub m}{sup 0.29(0.29)}=0.589±0.014 (0.584±0.011) and shows only minor bias. However, the HMF with interlopers is biased to low Ω{sub m} and high σ{sub 8} and the fiducial model lies well outside of the forecast constraints, prior to accounting for Eddington bias. When the VDF is combined with constraints from the cosmic microwave background, the degeneracy between cosmological parameters can be significantly reduced. Upcoming spectroscopic surveys that probe larger volumes and fainter magnitudes will provide clusters for applying the VDF as a cosmological probe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The Halo Boundary of Galaxy Clusters in the SDSS

Analytical models and simulations predict a rapid decline in the halo density profile associated with the transition from the “infalling” regime outside the halo to the “collapsed” regime within the halo. Using data from SDSS, we explore evidence for such a feature in the density profiles of galaxy clusters using several different approaches. We first estimate the steepening of the outer galaxy density profile around clusters, finding evidence for truncation of the halo profile. Next, we measure the galaxy density profile around clusters using two sets of galaxies selected on color. We find evidence of an abrupt change in galaxy colors that coincides with the location of the steepening of the density profile. Since galaxies that have completed orbits within the cluster are more likely to be quenched of star formation and thus appear redder, this abrupt change in galaxy color can be associated with the transition from single-stream to multi-stream regimes. We also use a standard model comparison approach to measure evidence for a “splashback”-like feature, but find that this approach is very sensitive to modeling assumptions. Finally, we perform measurements using an independent cluster catalog to test for potential systematic errors associated with cluster selection. We identify several avenues for future work: improved understanding of the small-scale galaxy profile, lensing measurements, identification of proxies for the halo accretion rate, and other tests. With upcoming data from the DES, KiDS, and HSC surveys, we can expect significant improvements in the study of halo boundaries.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Structure and magnetic properties of Co-W clusters produced by inert gas condensation

In this article, inert-gas condensation was used to synthesize Co-W clusters. The formation, structure, and magnetic properties of the clusters were investigated. Sub-10-nm clusters were obtained, and the structures and average sizes were strongly dependent on sputtering power. At low sputtering powers, the clusters were predominantly amorphous, while, at high sputtering power, the clusters were crystalline. X ray diffraction and transmission electron microscopy revealed clusters with hcp structure at high sputtering power. The magnetic properties were dependent on the sputtering power and temperature, with the highest coercivity of 810 Oe at 10 K for high sputtering power.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Oxygen transport in off-stoichiometric uranium dioxide mediated by defect clustering dynamics

Oxygen transport is central to many properties of oxides such as stoichiometric changes, phase transformation, and ionic conductivity. In this paper, we report a mechanism for oxygen transport in uranium dioxide (UO{sub 2}) in which the kinetics is mediated by defect clustering dynamics. In particular, the kinetic Monte Carlo method has been used to investigate the kinetics of oxygen transport in UO{sub 2} under the condition of creation and annihilation of oxygen vacancies and interstitials as well as oxygen interstitial clustering, with variable off-stoichiometry and temperature conditions. It is found that in hypo-stoichiometric UO{sub 2−x}, oxygen transport is well described by the vacancy diffusion mechanism while in hyper-stoichiometric UO{sub 2+x}, oxygen interstitial cluster diffusion contributes significantly to oxygen transport kinetics, particularly at high temperatures and high off-stoichiometry levels. It is also found that di-interstitial clusters and single interstitials play dominant roles in oxygen diffusion while other larger clusters have negligible contributions. However, the formation, coalescence, and dissociation of these larger clusters indirectly affects the overall oxygen diffusion due to their interactions with mono and di-interstitials, thus providing an explanation of the experimental observation of saturation or even drop of oxygen diffusivity at high off-stoichiometry.

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

OPEN CLUSTERS AS PROBES OF THE GALACTIC MAGNETIC FIELD. I. CLUSTER PROPERTIES

Stars in open clusters are powerful probes of the intervening Galactic magnetic field via background starlight polarimetry because they provide constraints on the magnetic field distances. We use 2MASS photometric data for a sample of 31 clusters in the outer Galaxy for which near-IR polarimetric data were obtained to determine the cluster distances, ages, and reddenings via fitting theoretical isochrones to cluster color–magnitude diagrams. The fitting approach uses an objective χ{sup 2} minimization technique to derive the cluster properties and their uncertainties. We found the ages, distances, and reddenings for 24 of the clusters, and the distances and reddenings for 6 additional clusters that were either sparse or faint in the near-IR. The derived ranges of log(age), distance, and E(B−V) were 7.25–9.63, ∼670–6160 pc, and 0.02–1.46 mag, respectively. The distance uncertainties ranged from ∼8% to 20%. The derived parameters were compared to previous studies, and most cluster parameters agree within our uncertainties. To test the accuracy of the fitting technique, synthetic clusters with 50, 100, or 200 cluster members and a wide range of ages were fit. These tests recovered the input parameters within their uncertainties for more than 90% of the individual synthetic cluster parameters. These results indicate that the fitting technique likely provides reliable estimates of cluster properties. The distances derived will be used in an upcoming study of the Galactic magnetic field in the outer Galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

EVOLUTION AND DISTRIBUTION OF MAGNETIC FIELDS FROM ACTIVE GALACTIC NUCLEI IN GALAXY CLUSTERS. II. THE EFFECTS OF CLUSTER SIZE AND DYNAMICAL STATE

Theory and simulations suggest that magnetic fields from radio jets and lobes powered by their central super massive black holes can be an important source of magnetic fields in the galaxy clusters. This is Paper II in a series of studies where we present self-consistent high-resolution adaptive mesh refinement cosmological magnetohydrodynamic simulations that simultaneously follow the formation of a galaxy cluster and evolution of magnetic fields ejected by an active galactic nucleus. We studied 12 different galaxy clusters with virial masses ranging from 1 x 10{sup 14} to 2 x 10{sup 15} M{sub sun}. In this work, we examine the effects of the mass and merger history on the final magnetic properties. We find that the evolution of magnetic fields is qualitatively similar to those of previous studies. In most clusters, the injected magnetic fields can be transported throughout the cluster and be further amplified by the intracluster medium (ICM) turbulence during the cluster formation process with hierarchical mergers, while the amplification history and the magnetic field distribution depend on the cluster formation and magnetism history. This can be very different for different clusters. The total magnetic energies in these clusters are between 4 x 10{sup 57} and 10{sup 61} erg, which is mainly decided by the cluster mass, scaling approximately with the square of the total mass. Dynamically older relaxed clusters usually have more magnetic fields in their ICM. The dynamically very young clusters may be magnetized weakly since there is not enough time for magnetic fields to be amplified.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

PHAT stellar cluster survey. II. Andromeda Project cluster catalog

We construct a stellar cluster catalog for the Panchromatic Hubble Andromeda Treasury (PHAT) survey using image classifications collected from the Andromeda Project citizen science website. We identify 2753 clusters and 2270 background galaxies within ∼0.5 deg{sup 2} of PHAT imaging searched, or ∼400 kpc{sup 2} in deprojected area at the distance of the Andromeda Galaxy (M31). These identifications result from 1.82 million classifications of ∼20,000 individual images (totaling ∼7 gigapixels) by tens of thousands of volunteers. We show that our crowd-sourced approach, which collects >80 classifications per image, provides a robust, repeatable method of cluster identification. The high spatial resolution Hubble Space Telescope images resolve individual stars in each cluster and are instrumental in the factor of ∼6 increase in the number of clusters known within the survey footprint. We measure integrated photometry in six filter passbands, ranging from the near-UV to the near-IR. PHAT clusters span a range of ∼8 magnitudes in F475W (g-band) luminosity, equivalent to ∼4 decades in cluster mass. We perform catalog completeness analysis using >3000 synthetic cluster simulations to determine robust detection limits and demonstrate that the catalog is 50% complete down to ∼500 M{sub ⊙} for ages <100 Myr. We include catalogs of clusters, background galaxies, remaining unselected candidates, and synthetic cluster simulations, making all information publicly available to the community. The catalog published here serves as the definitive base data product for PHAT cluster science, providing a census of star clusters in an L{sup ⋆} spiral galaxy with unmatched sensitivity and quality.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Search FOR extended gamma-ray emission from the Virgo galaxy cluster with Fermi-LAT

Galaxy clusters are one of the prime sites to search for dark matter (DM) annihilation signals. Depending on the substructure of the DM halo of a galaxy cluster and the cross sections for DM annihilation channels, these signals might be detectable by the latest generation of γ-ray telescopes. Here we use three years of Fermi-Large Area Telescope data, which are the most suitable for searching for very extended emission in the vicinity of the nearby Virgo galaxy cluster. Our analysis reveals statistically significant extended emission which can be well characterized by a uniformly emitting disk profile with a radius of 3° that moreover is offset from the cluster center. We demonstrate that the significance of this extended emission strongly depends on the adopted interstellar emission model (IEM) and is most likely an artifact of our incomplete description of the IEM in this region. We also search for and find new point source candidates in the region. We then derive conservative upper limits on the velocity-averaged DM pair annihilation cross section from Virgo. We take into account the potential γ-ray flux enhancement due to DM sub-halos and its complex morphology as a merging cluster. For DM annihilating into b b-bar , assuming a conservative sub-halo model setup, we find limits that are between 1 and 1.5 orders of magnitude above the expectation from the thermal cross section for m{sub DM} ≲ 100 GeV. In a more optimistic scenario, we exclude 〈σv〉∼3×10{sup −26} cm{sup 3} s{sup −1} for m{sub DM} ≲ 40 GeV for the same channel. Finally, we derive upper limits on the γ-ray-flux produced by hadronic cosmic-ray interactions in the inter cluster medium. We find that the volume-averaged cosmic-ray-to-thermal pressure ratio is less than ∼6%.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Detection of spatial clustering in the 1000 richest SDSS DR8 redMaPPer clusters with nearest neighbor distributions

ABSTRACT Distances to the k-nearest-neighbor (kNN) data points from volume-filling query points are a sensitive probe of spatial clustering. Here, we present the first application of kNN summary statistics to observational clustering measurement, using the 1000 richest redMaPPer clusters (0.1 ≤ z ≤ 0.3) from the SDSS DR8 catalog. A clustering signal is defined as a difference in the cumulative distribution functions (CDFs) of kNN distances from fixed query points to the observed clusters versus a set of unclustered random points. We find that the k = 1, 2-NN CDFs of redMaPPer deviate significantly from the randoms’ across scales of 35 to 155 Mpc, which is a robust signature of clustering. In addition to kNN, we also measure the two-point correlation function for the same set of redMaPPer clusters versus random points, which shows a noisier and less significant clustering signal within the same radial scales. Quantitatively, the χ2 distribution for both the kNN-CDFs and the two-point correlation function measured on the randoms peak at χ2 ∼ 50 (null hypothesis), whereas the kNN-CDFs (χ2 ∼ 300, p = 1.54 × 10−36) pick up a much more significant clustering signal than the two-point function (χ2 ∼ 100, p = 1.16 × 10−6) when measured on redMaPPer. Finally, the measured 3NN and 4NN CDFs deviate from the predicted k = 3, 4-NN CDFs assuming an ideal Gaussian field, indicating a non-Gaussian clustering signal for redMaPPer clusters, although its origin might not be cosmological due to observational systematics. Therefore, kNN serves as a more sensitive probe of clustering complementary to the two point correlation function, providing a novel approach for constraining cosmology and galaxy–halo connection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

CROSS-CORRELATING THE γ -RAY SKY WITH CATALOGS OF GALAXY CLUSTERS

In this article, we report the detection of a cross-correlation signal between Fermi Large Area Telescope diffuse γ-ray maps and catalogs of clusters. In our analysis, we considered three different catalogs: WHL12, redMaPPer, and PlanckSZ. They all show a positive correlation with different amplitudes, related to the average mass of the objects in each catalog, which also sets the catalog bias. The signal detection is confirmed by the results of a stacking analysis. The cross-correlation signal extends to rather large angular scales, around 1°, that correspond, at the typical redshift of the clusters in these catalogs, to a few to tens of megaparsecs, i.e., the typical scale-length of the large-scale structures in the universe. Most likely this signal is contributed by the cumulative emission from active galactic nuclei (AGNs) associated with the filamentary structures that converge toward the high peaks of the matter density field in which galaxy clusters reside. In addition, our analysis reveals the presence of a second component, more compact in size and compatible with a point-like emission from within individual clusters. At present, we cannot distinguish between the two most likely interpretations for such a signal, i.e., whether it is produced by AGNs inside clusters or if it is a diffuse γ-ray emission from the intracluster medium. Lastly, we argue that this latter, intriguing, hypothesis might be tested by applying this technique to a low-redshift large-mass cluster sample.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

NuSTAR observations of the bullet cluster: constraints on inverse Compton emission

The search for diffuse non-thermal inverse Compton (IC) emission from galaxy clusters at hard X-ray energies has been undertaken with many instruments, with most detections being either of low significance or controversial. Because all prior telescopes sensitive at E > 10 keV do not focus light and have degree-scale fields of view, their backgrounds are both high and difficult to characterize. The associated uncertainties result in lower sensitivity to IC emission and a greater chance of false detection. In this work, we present 266 ks NuSTAR observations of the Bullet cluster, which is detected in the energy range 3-30 keV. NuSTAR's unprecedented hard X-ray focusing capability largely eliminates confusion between diffuse IC and point sources; however, at the highest energies, the background still dominates and must be well understood. To this end, we have developed a complete background model constructed of physically inspired components constrained by extragalactic survey field observations, the specific parameters of which are derived locally from data in non-source regions of target observations. Applying the background model to the Bullet cluster data, we find that the spectrum is well—but not perfectly—described as an isothermal plasma with kT = 14.2 ± 0.2 keV. To slightly improve the fit, a second temperature component is added, which appears to account for lower temperature emission from the cool core, pushing the primary component to kT ∼ 15.3 keV. We see no convincing need to invoke an IC component to describe the spectrum of the Bullet cluster, and instead argue that it is dominated at all energies by emission from purely thermal gas. The conservatively derived 90% upper limit on the IC flux of 1.1 × 10{sup –12} erg s{sup –1} cm{sup –2} (50-100 keV), implying a lower limit on B ≳ 0.2 μG, is barely consistent with detected fluxes previously reported. In addition to discussing the possible origin of this discrepancy, we remark on the potential implications of this analysis for the prospects for detecting IC in galaxy clusters in the future.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Probing the Structures and Electronic Properties of Dual-Phosphorus-Doped Gold Cluster Anions (AunP-2, n = 1–8): A Density functional Theory Investigation

The geometries of gold clusters doped with two phosphorus atoms, (AunP-2, n = 1–8) were investigated using density functional theory (DFT) methods. Various two-dimensional (2D) and three-dimensional (3D) structures of the doped clusters were studied. The results indicate that the structures of dual-phosphorus-doped gold clusters exhibit large differences from those of pure gold clusters with small cluster sizes. In our study, as for Au6P-2, two cis–trans isomers were found. The global minimum of Au8P-2 presents a similar configuration to that of Au-20, a pyramid-shaped unit, and the potential novel optical and catalytic properties of this structure warrant further attention. The higher stability of AunP-2 clusters relative to Au-n+2 (n = 1–8) clusters was verified based on various energy parameters, and the results indicate that the phosphorus atom can improve the stabilities of the gold clusters. We then explored the evolutionary path of (n = 1–8) clusters. We found that AunP-2 clusters exhibit the 2D–3D structural transition at n = 6, which is much clearer and faster than that of pure gold clusters and single-phosphorus-doped clusters. The electronic properties of AunP-2 (n = 1–8) were then investigated. The photoelectron spectra provide additional fundamental information on the structures and molecular orbitals shed light on the evolution of AunP-2 (n = 1–8). Natural bond orbital (NBO) described the charge distribution in stabilizing structures and revealed the strong relativistic effects of the gold atoms.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2025

Characterizing the surface compositions of supported bimetallic PtSn clusters: Effects of cluster-support interactions and surface adsorbates

PtSn bimetallic clusters on TiO2(110) and highly oriented pyrolytic graphite (HOPG) surfaces have been characterized by scanning tunneling microscopy, low energy ion scattering (LEIS), Xray photoelectron spectroscopy, and temperature programmed desorption (TPD); density functional theory (DFT) calculations have also been performed to better understand adsorption of CO and D2 on the PtSn surfaces. On TiO2 at coverages of 2 ML of Pt and 2 ML of Sn, exclusively bimetallic clusters are formed for both orders of deposition because clusters of the first metal completely cover the surface such that all atoms of the second metal are incorporated into the existing clusters. In contrast, on HOPG, the high mobility and weak cluster-support interactions on HOPG result in much larger 2 ML monometallic clusters (~30 Å high) that do not completely cover the surface, and deposition of the second metal produces larger clusters as well as smaller ones. Despite the difference in cluster morphologies for the different orders of deposition and supports, the LEIS experiments demonstrate that in all cases, the PtSn clusters are rich in Sn at the surface, as expected based on the lower surface free energy for Sn compared to Pt. Furthermore, the +0.2 eV shift in the Sn(3d5/2) binding energy observed on all surfaces in the presence of Pt is consistent with PtSn alloy formation. Deposition of 2 ML of Sn on TiO2 produces two-dimensional clusters with oxidation of Sn and reduction of titania at the clustersupport interface, but addition of Pt to the Sn clusters causes Sn to diffuse away from this interface, leaving Sn in the metallic state. TPD experiments on 2 ML Pt/TiO2 with increasing coverages of Sn show that the number of adsorption sites for D2 sharply decreases to nearly zero at 0.5 ML, while CO adsorption decreases to zero only at much higher Sn coverages of 2 ML. DFT studies for Sn modified Pt surfaces and bulk structures demonstrate that for CO adsorption at low Sn coverages (<0.25 ML), the strong Pt-CO interactions induce diffusion of Pt to the cluster surface and the formation of a bulk Pt3Sn alloy, whereas D2 adsorption does not lead to interactions with the Pt surface that are strong enough to induce alloy formation. A single Sn adatom prevents D2 adsorption on four neighboring Pt atoms via site-blocking and the donation of electron density to Pt.

Li, Fangliang↗