Quantum Monte Carlo study of small aluminum clusters Al-n (n=2-13)

Using fixed node diffusion quantum Monte Carlo (FN-DMC) simulations and density functional theory (DFT) within the generalized gradient approximations, we calculate the total energies of the relaxed and unrelaxed neutral, cationic, and anionic aluminum clusters, Al-n (n = 1-13). From the obtained total energies, we extract the ionization potential and electron detachment energy and compare with previous theoretical and experimental results. Our results for the electronic properties from both the FN-DMC and DFT calculations are in reasonably good agreement with the available experimental data. A comparison between the FN-DMC and DFT results reveals that their differences are a few tenths of electron volt for both the ionization potential and the electron detachment energy. We also observe two distinct behaviors in the electron correlation contribution to the total energies from smaller to larger clusters, which could be assigned to the structural transition of the clusters from planar to three-dimensional occurring at n = 4 to 5.

A NEW METHOD TO QUANTIFY X-RAY SUBSTRUCTURES IN CLUSTERS OF GALAXIES

We present a new method to quantify substructures in clusters of galaxies, based on the analysis of the intensity of structures. This analysis is done in a residual image that is the result of the subtraction of a surface brightness model, obtained by fitting a two-dimensional analytical model (beta-model or Sersic profile) with elliptical symmetry, from the X-ray image. Our method is applied to 34 clusters observed by the Chandra Space Telescope that are in the redshift range z is an element of [0.02, 0.2] and have a signal-to-noise ratio (S/N) greater than 100. We present the calibration of the method and the relations between the substructure level with physical quantities, such as the mass, X-ray luminosity, temperature, and cluster redshift. We use our method to separate the clusters in two sub-samples of high-and low-substructure levels. We conclude, using Monte Carlo simulations, that the method recuperates very well the true amount of substructure for small angular core radii clusters (with respect to the whole image size) and good S/N observations. We find no evidence of correlation between the substructure level and physical properties of the clusters such as gas temperature, X-ray luminosity, and redshift; however, analysis suggest a trend between the substructure level and cluster mass. The scaling relations for the two sub-samples (high-and low-substructure level clusters) are different (they present an offset, i. e., given a fixed mass or temperature, low-substructure clusters tend to be more X-ray luminous), which is an important result for cosmological tests using the mass-luminosity relation to obtain the cluster mass function, since they rely on the assumption that clusters do not present different scaling relations according to their dynamical state.

Testing phenomenological and theoretical models of dark matter density profiles with galaxy clusters

We use the stacked gravitational lensingmass profile of four high-mass (M 1015M ) galaxy clusters around z≈0.3 from Umetsu et al. to fit density profiles of phenomenological [Navarro– Frenk–White (NFW), Einasto, S´ersic, Stadel, Baltz–Marshall–Oguri (BMO) and Hernquist] and theoretical (non-singular Isothermal Sphere, DARKexp and Kang & He) models of the dark matter distribution. We account for large-scale structure effects, including a two-halo term in the analysis.We find that the BMO model provides the best fit to the data as measured by the reduced χ2. It is followed by the Stadel profile, the generalized NFW profile with a free inner slope and by the Einasto profile. The NFW model provides the best fit if we neglect the two-halo term, in agreement with results from Umetsu et al. Among the theoretical profiles, the DARKexp model with a single form parameter has the best performance, very close to that of the BMO profile. This may indicate a connection between this theoretical model and the phenomenology of dark matter haloes, shedding light on the dynamical basis of empirical profiles which emerge from numerical simulations.

Evaluation of rhamnolipid and surfactin to reduce the adhesion and remove biofilms of individual and mixed cultures of food pathogenic bacteria

Biofilms represent a great concern for food industry, since they can be a source of persistent contamination leading to food spoilage and to the transmission of diseases. To avoid the adhesion of bacteria and the formation of biofilms, an alternative is the pre-conditioning of surfaces using biosurfactants, microbial compounds that can modify the physicochemical properties of surfaces changing bacterial interactions and consequently adhesion. Different concentrations of the biosurfactants, surfactin from Bacillus subtilis and rhamnolipids from Pseudomonas aeruginosa, were evaluated to reduce the adhesion and to disrupt biofilms of food-borne pathogenic bacteria. Individual cultures and mixed cultures of Staphylococcus aureus, Listeria monocytogenes and Salmonella Enteritidis were studied using polystyrene as the model surface. The pre-conditioning with surfactin 0.25% reduced by 42.0% the adhesion of L monocytogenes and S. Enteritidis, whereas the treatment using rhamnolipids 1.0% reduced by 57.8% adhesion of L monocytogenes and by 67.8% adhesion of S. aureus to polystyrene.Biosurfactants were less effective to avoid adhesion of mixed cultures of the bacteria when compared with individual cultures. After 2 h contact with surfactin at 0.1% concentration, the pre-formed biofilms of S. aureus were reduced by 63.7%, L. monocytogenesby 95.9%, S. Enteritidis by 35.5% and the mixed culture biofilm by 58.5%. The rhamnolipids at 0.25% concentration removed 58.5% the biofilm of S. aureus, 26.5% of L monocytogenes, 23.0% of S. Enteritidis and 24.0% the mixed culture after 2 h contact. In general, the increase in concentration of biosurfactants and in the time of contact decreased biofilm removal percentage. These results suggest that surfactin and rhamnolipids can be explored to control the attachment and to disrupt biofilms of individual and mixed cultures of the food-borne pathogens. (C) 2011 Elsevier Ltd. All rights reserved.

Bayesian analysis of weak gravitational lensing and Sunyaev-Zel'dovich data for six galaxy clusters

We present an analysis of observations made with the Arcminute Microkelvin Imager (AMI) and the CanadaFranceHawaii Telescope (CFHT) of six galaxy clusters in a redshift range of 0.160.41. The cluster gas is modelled using the SunyaevZeldovich (SZ) data provided by AMI, while the total mass is modelled using the lensing data from the CFHT. In this paper, we (i) find very good agreement between SZ measurements (assuming large-scale virialization and a gas-fraction prior) and lensing measurements of the total cluster masses out to r200; (ii) perform the first multiple-component weak-lensing analysis of A115; (iii) confirm the unusual separation between the gas and mass components in A1914 and (iv) jointly analyse the SZ and lensing data for the relaxed cluster A611, confirming our use of a simulation-derived masstemperature relation for parametrizing measurements of the SZ effect.

KRONBERGER 49: A NEW LOW-MASS GLOBULAR CLUSTER OR AN UNPRECEDENTED BULGE WINDOW?

We employ optical and near-infrared photometry to study the stars in the direction of the star cluster candidate Kronberger 49. The optical color-magnitude diagrams (V, I, and Gunn z photometry obtained with the Galileo Telescope) are tight and present evidence of a main-sequence turnoff. We may be dealing with a low-mass, metal-rich globular cluster located in the bulge at a distance from the Sun of d(circle dot) = 8 +/- 1 kpc. Alternatively, it may be a dust hole through which we are sampling the bulge stellar population affected by a very low amount of differential reddening.

CNO and F abundances in the globular cluster M22 (NGC 6656)

Context. Recent studies have confirmed the long standing suspicion that M 22 shares a metallicity spread and complex chemical enrichment history similar to that observed in omega Cen. M 22 is among the most massive Galactic globular clusters and its color-magnitude diagram and chemical abundances reveal the existence of sub-populations. Aims. To further constrain the chemical diversity of M 22, necessary to interpret its nucleosynthetic history, we seek to measure relative abundance ratios of key elements (carbon, nitrogen, oxygen, and fluorine) best studied, or only available, using high-resolution spectra at infrared wavelengths. Methods. High-resolution (R = 50 000) and high S/N infrared spectra were acquired of nine red giant stars with Phoenix at the Gemini-South telescope. Chemical abundances were calculated through a standard 1D local thermodynamic equilibrium analysis using Kurucz model atmospheres. Results. We derive [Fe/H] = -1.87 to -1.44, confirming at infrared wavelengths that M 22 does present a [Fe/H] spread. We also find large C and N abundance spreads, which confirm previous results in the literature but based on a smaller sample. Our results show a spread in A(C+N+O) of similar to 0.7 dex. Similar to mono-metallic globular clusters, M 22 presents a strong [Na/Fe]-[O/Fe] anticorrelation as derived from Na and CO lines in the K band. For the first time we recover F abundances in M 22 and find that it exhibits a 0.6 dex variation. We find tentative evidence for a flatter A(F)-A(O) relation compared to higher metallicity globular clusters. Conclusions. Our study confirms and expands upon the chemical diversity seen in this complex stellar system. All elements studied to date show large abundance spreads which require contributions from both massive and low mass stars.

FINDING FOSSIL GROUPS: OPTICAL IDENTIFICATION AND X-RAY CONFIRMATION

We report the discovery of 12 new fossil groups (FGs) of galaxies, systems dominated by a single giant elliptical galaxy and cluster-scale gravitational potential, but lacking the population of bright galaxies typically seen in galaxy clusters. These FGs, selected from the maxBCG optical cluster catalog, were detected in snapshot observations with the Chandra X-ray Observatory. We detail the highly successful selection method, with an 80% success rate in identifying 12 FGs from our target sample of 15 candidates. For 11 of the systems, we determine the X-ray luminosity, temperature, and hydrostatic mass, which do not deviate significantly from expectations for normal systems, spanning a range typical of rich groups and poor clusters of galaxies. A small number of detected FGs are morphologically irregular, possibly due to past mergers, interaction of the intra-group medium with a central active galactic nucleus (AGN), or superposition of multiple massive halos. Two-thirds of the X-ray-detected FGs exhibit X-ray emission associated with the central brightest cluster galaxy (BCG), although we are unable to distinguish between AGN and extended thermal galaxy emission using the current data. This sample representing a large increase in the number of known FGs, will be invaluable for future planned observations to determine FG temperature, gas density, metal abundance, and mass distributions, and to compare to normal (non-fossil) systems. Finally, the presence of a population of galaxy-poor systems may bias mass function determinations that measure richness from galaxy counts. When used to constrain power spectrum normalization and Omega(m), these biased mass functions may in turn bias these results.

Probing the cosmic distance-duality relation with the Sunyaev-Zel'dovich effect, X-ray observations and supernovae Ia

Context. The angular diameter distances toward galaxy clusters can be determined with measurements of Sunyaev-Zel'dovich effect and X-ray surface brightness combined with the validity of the distance-duality relation, D-L(z)(1 + z)(2)/D-A(z) = 1, where D-L(z) and D-A(z) are, respectively, the luminosity and angular diameter distances. This combination enables us to probe galaxy cluster physics or even to test the validity of the distance-duality relation itself. Aims. We explore these possibilities based on two different, but complementary approaches. Firstly, in order to constrain the possible galaxy cluster morphologies, the validity of the distance-duality relation (DD relation) is assumed in the Lambda CDM framework (WMAP7). Secondly, by adopting a cosmological-model-independent test, we directly confront the angular diameters from galaxy clusters with two supernovae Ia (SNe Ia) subsamples (carefully chosen to coincide with the cluster positions). The influence of the different SNe Ia light-curve fitters in the previous analysis are also discussed. Methods. We assumed that eta is a function of the redshift parametrized by two different relations: eta(z) = 1 +eta(0)z, and eta(z) = 1 + eta(0)z/(1 + z), where eta(0) is a constant parameter quantifying the possible departure from the strict validity of the DD relation. In order to determine the probability density function (PDF) of eta(0), we considered the angular diameter distances from galaxy clusters recently studied by two different groups by assuming elliptical and spherical isothermal beta models and spherical non-isothermal beta model. The strict validity of the DD relation will occur only if the maximum value of eta(0) PDF is centered on eta(0) = 0. Results. For both approaches we find that the elliptical beta model agrees with the distance-duality relation, whereas the non-isothermal spherical description is, in the best scenario, only marginally compatible. We find that the two-light curve fitters (SALT2 and MLCS2K2) present a statistically significant conflict, and a joint analysis involving the different approaches suggests that clusters are endowed with an elliptical geometry as previously assumed. Conclusions. The statistical analysis presented here provides new evidence that the true geometry of clusters is elliptical. In principle, it is remarkable that a local property such as the geometry of galaxy clusters might be constrained by a global argument like the one provided by the cosmological distance-duality relation.

Segue 3: the youngest globular cluster in the outer halo

Deep Galileo (Telescopio Nazionale Galileo) B, V and I images of Segue 3, reaching V ∼ 25, reveal that it is the youngest globular cluster known so far in the Galaxy. A young age of 3.2 Gyr is found, differently from a previous estimate of 12 Gyr. It also appears to be moderately metal rich with [Fe/H] ∼ −0.8, rather than [Fe/H] ∼ −1.7, as previously suggested by Fadely et al. A main difference in the age derivation relative to Fadely et al. comes from the consideration of subgiant branch stars in the isochrone fitting. A deduced distance of d⊙ = 29.1 kpc is compatible with the outer halo location of other low luminosity globular clusters.

Stopping power and depth dose profile of H+ and He+ ion beams in hydroxyapatite thin films.

Hadron therapy is a promising technique to treat deep-seated tumors. For an accurate treatment planning, the energy deposition in the soft and hard human tissue must be well known. Water has been usually employed as a phantom of soft tissues, but other biomaterials, such as hydroxyapatite (HAp), used as bone substitute, are also relevant as a phantom for hard tissues. The stopping power of HAp for H+ and He+ beams has been studied experimentally and theoretically. The measurements have been done using the Rutherford backscattering technique in an energy range of 450-2000 keV for H+ and of 400-5000 keV for He+ projectiles. The theoretical calculations are based in the dielectric formulation together with the MELF-GOS (Mermin Energy-Loss Function – Generalized Oscillator Strengths) method [1] to describe the target excitation spectrum. A quite good agreement between the experimental data and the theoretical results has been found. The depth dose profile of H+ and He+ ion beams in HAp has been simulated by the SEICS (Simulation of Energetic Ions and Clusters through Solids) code [2], which incorporates the electronic stopping force due to the energy loss by collisions with the target electrons, including fluctuations due to the energy-loss straggling, the multiple elastic scattering with the target nuclei, with their corresponding nuclear energy loss, and the dynamical charge-exchange processes in the projectile charge state. The energy deposition by H+ and He+ as a function of the depth are compared, at several projectile energies, for HAp and liquid water, showing important differences.

The globular cluster kinematics and galaxy dark matter content of NGC 3923

This paper presents further results from our spectroscopic study of the globular cluster (GC) system of the group elliptical NGC 3923. From observations made with the GMOS instrument on the Gemini South Telescope, an additional 50 GC and ultra-compact dwarf (UCD) candidates have been spectroscopically confirmed as members of the NGC 3923 system. When the recessional velocities of these GCs are combined with the 29 GC velocities reported previously, a total sample of 79 GC/UCD velocities is produced. This sample extends to over 6 arcmin (>6 R-e similar to 30 kpc) from the centre of NGC 3923 and is used to study the dynamics of the GC system and the dark matter content of NGC 3923. It is found that the GC system of NGC 3923 displays no appreciable rotation, and that the projected velocity dispersion is constant with radius within the uncertainties. The velocity dispersion profiles of the integrated light and GC system of NGC 3923 are indistinguishable over the region in which they overlap. We find some evidence that the diffuse light and GCs of NGC 3923 have radially biased orbits within similar to 130 arcsec. The application of axisymmetric orbit-based models to the GC and integrated light velocity dispersion profiles demonstrates that a significant increase in the mass-to-light ratio (from M/L-V = 8 to 26) at large galactocentric radii is required to explain this observation. We therefore confirm the presence of a dark matter halo in NGC 3923. We find that dark matter comprises 17.5(-4.5)(+7.3) per cent of the mass within 1 R-e, 41.2(-10.6)(+18.2) per cent within 2 R-e and 75.6(-16.8)(+15.4) per cent within the radius of our last kinematic tracer at 6.9 R-e. The total dynamical mass within this radius is found to be 1.5(-0.25)(+0.4) x 10(12) M-circle dot. In common with other studies of large ellipticals, we find that our derived dynamical mass profile is consistently higher than that derived by X-ray observations, by a factor of around 2.

Hybrid density functional study of small Rh-n (n=2-15) clusters

The physical properties of small rhodium clusters, Rh-n, have been in debate due to the shortcomings of density functional theory (DFT). To help in the solution of those problems, we obtained a set of putative lowest energy structures for small Rh-n (n = 2-15) clusters employing hybrid-DFT and the generalized gradient approximation (GGA). For n = 2-6, both hybrid and GGA functionals yield similar ground-state structures (compact), however, hybrid favors compact structures for n = 7-15, while GGA favors open structures based on simple cubic motifs. Thus, experimental results are crucial to indicate the correct ground-state structures, however, we found that a unique set of structures (compact or open) is unable to explain all available experimental data. For example, the GGA structures (open) yield total magnetic moments in excellent agreement with experimental data, while hybrid structures (compact) have larger magnetic moments compared with experiments due to the increased localization of the 4d states. Thus, we would conclude that GGA provides a better description of the Rh-n clusters, however, a recent experimental-theoretical study [ Harding et al., J. Chem. Phys. 133, 214304 (2010)] found that only compact structures are able to explain experimental vibrational data, while open structures cannot. Therefore, it indicates that the study of Rh-n clusters is a challenging problem and further experimental studies are required to help in the solution of this conundrum, as well as a better description of the exchange and correlation effects on the Rh n clusters using theoretical methods such as the quantum Monte Carlo method.

A Homonuclear Rotational Echo Double-Resonance Method for Measuring Site-Resolved Distance Distributions in I=1/2 Spin Pairs, Clusters, and Multispin Systems

Deutsche Forschungsgemeinschaft [SFB 858]

Carlosbarbosaite, ideally (UO2)(2)Nb2O6(OH)(2)center dot 2H(2)O, a new hydrated uranyl niobate mineral with tunnels from Jaguaracu, Minas Gerais, Brazil: description and crystal structure

Carlosbarbosaite, ideally (UO2)(2)Nb2O6(OH)(2)center dot 2H(2)O, is a new mineral which occurs as a late cavity filling in albite in the Jaguaracu pegmatite, Jaguaracu municipality, Minas Gerais, Brazil. The name honours Carlos do Prado Barbosa (1917-2003). Carlosbarbosaite forms long flattened lath-like crystals with a very simple orthorhombic morphology. The crystals are elongated along [001] and flattened on (100); they are up to 120 mu m long and 2-5 mu m thick. The colour is cream to pale yellow, the streak yellowish white and the lustre vitreous. The mineral is transparent (as individual crystals) to translucent (massive). It is not fluorescent under either long-wave or short-wave ultraviolet radiation. Carlosbarbosaite is biaxial(+) with alpha = 1.760(5), beta = 1.775(5), gamma = 1.795(5), 2V(meas) = 70(1)degrees, 2V(calc) = 83 degrees. The orientation is X parallel to a, Y parallel to b, Z parallel to c. Pleochroism is weak, in yellowish green shades, which are most intense in the Z direction. Two samples were analysed. For sample I, the composition is: UO3 54.52, CaO 2.07, Ce2O3 0.33, Nd2O3 0.49, Nb2O5 14.11, Ta2O5 15.25, TiO2 2.20, SiO2 2.14, Fe2O3 1.08, Al2O3 0.73, H2O (calc.) 11.49, total 104.41 wt.%; the empirical formula is (square 0.68Ca0.28Nd0.02Ce0.02)(Sigma=1.00)[U-1.44 square O-0.56(2.88)(H2O)(1.12)](Nb0.80Ta0.52Si0.27Ti0.21Al0.11Fe0.10)(Sigma=2.01) O-4.72(OH)(3.20)(H2O)(2.08). For sample 2, the composition is: UO3 41.83, CaO 2.10, Ce2O3 0.31, Nd2O3 1.12, Nb2O5 14.64, Ta2O5 16.34, TiO2 0.95, SiO2 3.55, Fe2O3 0.89, Al2O3 0.71, H2O (calc.) 14.99, total 97.43 wt.%; the empirical formula is (square 0.67Ca0.27Nd0.05Ce0.01)(Sigma=1.00)[U-1.04 square O-0.96(2.08)(H2O)(1.92)] (Nb0.79Ta0.53Si0.42Ti0.08Al0.10Fe0.08)(Sigma=2.00)O-4.00(OH)(3.96)(H2O)(2.04). The ideal endmember formula is (UO2)(2)Nb2O6(OH)(2)center dot 2H(2)O. Calculated densities are 4.713 g cm(-3) (sample 1) and 4.172 g cm(-3) (sample 2). Infrared spectra show that both (OH) and H2O are present. The strongest eight X-ray powder-diffraction lines [listed as d in angstrom(I)(hkl)] are: 8.405(8)(110), 7.081(10)(200), 4.201(9)(220), 3.333(6)(202), 3.053(8)(022), 2.931(7)(420), 2.803(6)(222) and 2.589(5)(040,402). The crystal structure was solved using single-crystal X-ray diffraction (R = 0.037) which gave the following data: orthorhombic, Cmem, a = 14.150(6), b = 10.395(4), c = 7.529(3) angstrom, V = 1107(1) angstrom(3), Z = 4. The crystal structure contains a single U site with an appreciable deficiency in electron scattering, which is populated by U atoms and vacancies. The U site is surrounded by seven 0 atoms in a pentagonal bipyramidal arrangemet. The Nb site is coordinated by four 0 atoms and two OH groups in an octahedral arrangement. The half-occupied tunnel Ca site is coordinated by four 0 atoms and four H2O groups. Octahedrally coordinated Nb polyhedra share edges and comers to form Nb2O6(OH)(2) double chains, and edge-sharing pentagonal bipyramidal U polyhedra form UO5 chains. The Nb2O6(OH)(2) and UO5 chains share edges to form an open U-Nb-phi framework with tunnels along [001] that contain Ca(H2O)(4) clusters. Carlosbarbosaite is closely related to a family of synthetic U-Nb-O framework tunnel structures, it differs in that is has an (OH)-bearing framework and Ca(H2O)(4) tunnel occupant. The structure of carlosbarbosaite resembles that of holfertite.