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Sample records for polar clustering structure

  1. Electron-Poor Polar Intermetallics: Complex Structures, Novel Clusters, and Intriguing Bonding with Pronounced Electron Delocalization.

    Science.gov (United States)

    Lin, Qisheng; Miller, Gordon J

    2018-01-16

    complexity can be realized by small amounts of Li replacing Zn atoms in the parent binary compounds CaZn 2 , CaZn 3 , and CaZn 5 ; their phase formation and bonding schemes can be rationalized by Fermi surface-Brillouin zone interactions between nearly free-electron states. "Cation-rich", electron-poor polar intermetallics have emerged using rare earth metals as the electropositive ("cationic") component together metal/metalloid clusters that mimic the backbones of aromatic hydrocarbon molecules, which give evidence of extensive electronic delocalization and multicenter bonding. Thus, we can identify three distinct, valence electron-poor, polar intermetallic systems that have yielded unprecedented phases adopting novel structures containing complex clusters and intriguing bonding characteristics. In this Account, we summarize our recent specific progress in the developments of novel Au-rich BaAl 4 -type related structures, shown in the "gold-rich grid", lithiation-modulated Ca-Li-Zn phases stabilized by different bonding characteristics, and rare earth-rich polar intermetallics containing unprecedented hydrocarbon-like planar Co-Ge metal clusters and pronounced delocalized multicenter bonding. We will focus mainly on novel structural motifs, bonding analyses, and the role of valence electrons for phase stability.

  2. Exotic cluster structures on

    CERN Document Server

    Gekhtman, M; Vainshtein, A

    2017-01-01

    This is the second paper in the series of papers dedicated to the study of natural cluster structures in the rings of regular functions on simple complex Lie groups and Poisson-Lie structures compatible with these cluster structures. According to our main conjecture, each class in the Belavin-Drinfeld classification of Poisson-Lie structures on \\mathcal{G} corresponds to a cluster structure in \\mathcal{O}(\\mathcal{G}). The authors have shown before that this conjecture holds for any \\mathcal{G} in the case of the standard Poisson-Lie structure and for all Belavin-Drinfeld classes in SL_n, n<5. In this paper the authors establish it for the Cremmer-Gervais Poisson-Lie structure on SL_n, which is the least similar to the standard one.

  3. Structure and bonding in clusters

    International Nuclear Information System (INIS)

    Kumar, V.

    1991-10-01

    We review here the recent progress made in the understanding of the electronic and atomic structure of small clusters of s-p bonded materials using the density functional molecular dynamics technique within the local density approximation. Starting with a brief description of the method, results are presented for alkali metal clusters, clusters of divalent metals such as Mg and Be which show a transition from van der Waals or weak chemical bonding to metallic behaviour as the cluster size grows and clusters of Al, Sn and Sb. In the case of semiconductors, we discuss results for Si, Ge and GaAs clusters. Clusters of other materials such as P, C, S, and Se are also briefly discussed. From these and other available results we suggest the possibility of unique structures for the magic clusters. (author). 69 refs, 7 figs, 1 tab

  4. Electronic structure of metal clusters

    International Nuclear Information System (INIS)

    Wertheim, G.K.

    1989-01-01

    Photoemission spectra of valence electrons in metal clusters, together with threshold ionization potential measurements, provide a coherent picture of the development of the electronic structure from the isolated atom to the large metallic cluster. An insulator-metal transition occurs at an intermediate cluster size, which serves to define the boundary between small and large clusters. Although the outer electrons may be delocalized over the entire cluster, a small cluster remains insulating until the density of states near the Fermi level exceeds 1/kT. In large clusters, with increasing cluster size, the band structure approaches that of the bulk metal. However, the bands remain significantly narrowed even in a 1000-atom cluster, giving an indication of the importance of long-range order. The core-electron binding-energy shifts of supported metal clusters depend on changes in the band structure in the initial state, as well as on various final-state effects, including changes in core hole screening and the coulomb energy of the final-state charge. For cluster supported on amorphous carbon, this macroscopic coulomb shift is often dominant, as evidenced by the parallel shifts of the core-electron binding energy and the Fermi edge. Auger data confirm that final-state effects dominate in cluster of Sn and some other metals. Surface atom core-level shifts provide a valuable guide to the contributions of initial-state changes in band structure to cluster core-electron binding energy shifts, especially for Au and Pt. The available data indicate that the shift observed in supported, metallic clusters arise largely from the charge left on the cluster by photoemission. As the metal-insulator transition is approached from above, metallic screening is suppressed and the shift is determined by the local environment. (orig.)

  5. Cluster analysis of track structure

    International Nuclear Information System (INIS)

    Michalik, V.

    1991-01-01

    One of the possibilities of classifying track structures is application of conventional partition techniques of analysis of multidimensional data to the track structure. Using these cluster algorithms this paper attempts to find characteristics of radiation reflecting the spatial distribution of ionizations in the primary particle track. An absolute frequency distribution of clusters of ionizations giving the mean number of clusters produced by radiation per unit of deposited energy can serve as this characteristic. General computation techniques used as well as methods of calculations of distributions of clusters for different radiations are discussed. 8 refs.; 5 figs

  6. Determination of atomic cluster structure with cluster fusion algorithm

    DEFF Research Database (Denmark)

    Obolensky, Oleg I.; Solov'yov, Ilia; Solov'yov, Andrey V.

    2005-01-01

    We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters.......We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters....

  7. Cluster structure in Cf nuclei

    International Nuclear Information System (INIS)

    Singh, Shailesh K.; Biswal, S.K.; Bhuyan, M.; Patra, S.K.; Gupta, R.K.

    2014-01-01

    Due to the availability of advance experimental facilities, it is possible to probe the nuclei upto their nucleon level very precisely and analyzed the internal structure which will help us to resolve some mysterious problem of the decay of nuclei. Recently, the relativistic nuclear collision, confirmed the α cluster type structure in the 12 C which is the mile stone for the cluster structure in nuclei. The clustering phenomena in light and intermediate elements in nuclear chart is very interesting. There is a lot of work done by our group in the clustering behaviour of the nuclei. In this paper, the various prospectus of clustering in the isotopes of Cf nucleus including fission state is discussed. Here, 242 Cf isotope for the analysis, which is experimentally known is taken. The relativistic mean field model with well established NL3 parameter set is taken. For getting the exact ground state configuration of the isotopes, the calculation for minimizing the potential energy surface is performed by constraint method. The clustering structure of other Cf isotopes is discussed

  8. Cluster structure of light nuclei

    Science.gov (United States)

    Iachello, Francesco

    2018-02-01

    Matter and charge densities of kα structures with k=2 (8Be), k=3 (12C) and k=4 (16O) calculated within the framework of the algebraic cluster model (ACM) are briefly reviewed and explicitly displayed. Their parameters are determined from a comparison with electron scattering data.

  9. Simulation of circularly polarized luminescence spectra using coupled cluster theory

    Energy Technology Data Exchange (ETDEWEB)

    McAlexander, Harley R.; Crawford, T. Daniel, E-mail: crawdad@vt.edu [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States)

    2015-04-21

    We report the first computations of circularly polarized luminescence (CPL) rotatory strengths at the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) level of theory. Using a test set of eight chiral ketones, we compare both dipole and rotatory strengths for absorption (electronic circular dichroism) and emission to the results from time-dependent density-functional theory (TD-DFT) and available experimental data for both valence and Rydberg transitions. For two of the compounds, we obtained optimized geometries of the lowest several excited states using both EOM-CCSD and TD-DFT and determined that structures and EOM-CCSD transition properties obtained with each structure were sufficiently similar that TD-DFT optimizations were acceptable for the remaining test cases. Agreement between EOM-CCSD and the Becke three-parameter exchange function and Lee-Yang-Parr correlation functional (B3LYP) corrected using the Coulomb attenuating method (CAM-B3LYP) is typically good for most of the transitions, though agreement with the uncorrected B3LYP functional is significantly worse for all reported properties. The choice of length vs. velocity representation of the electric dipole operator has little impact on the EOM-CCSD transition strengths for nearly all of the states we examined. For a pair of closely related β, γ-enones, (1R)-7-methylenebicyclo[2.2.1]heptan-2-one and (1S)-2-methylenebicyclo[2.2.1]heptan-7-one, we find that EOM-CCSD and CAM-B3LYP agree with the energetic ordering of the two possible excited-state conformations, resulting in good agreement with experimental rotatory strengths in both absorption and emission, whereas B3LYP yields a qualitatively incorrect result for the CPL signal of (1S)-2-methylenebicyclo[2.2.1]heptan-7-one. Finally, we predict that one of the compounds considered here, trans-bicyclo[3.3.0]octane-3,7-dione, is unique in that it exhibits an achiral ground state and a chiral first excited state, leading to a strong CPL

  10. Fine structure of cluster decays

    International Nuclear Information System (INIS)

    Dumitrescu, O.

    1993-07-01

    Within the one level R-matrix approach the hindrance factors of the radioactive decays in which are emitted α and 14 C - nuclei are calculated. The generalization to radioactive decays in which are emitted heavier clusters such as e.g. 20 O, 24 Ne, 25 Ne, 28 Mg. 30 Mg, 32 Si and 34 Si is straightforward. The interior wave functions are supposed to be given by the shell model with effective residual interactions (e.g. the large scale shell model code-OXBASH - in the Michigan State University version for nearly spherical nuclei or by the enlarged superfluid model - ESM - recently proposed for deformed nuclei). The exterior wave functions are calculated from a cluster - nucleus double - folding model potential obtained with the M3Y interaction. As examples of the cluster decay fine structure we analyzed the particular cases of α - decay of 241 Am and 14 C -decay of 233 Ra. Good agreement with the experimental data is obtained. (author). 78 refs, 2 figs, 6 tabs

  11. Classifying spaces of degenerating polarized Hodge structures

    CERN Document Server

    Kato, Kazuya

    2009-01-01

    In 1970, Phillip Griffiths envisioned that points at infinity could be added to the classifying space D of polarized Hodge structures. In this book, Kazuya Kato and Sampei Usui realize this dream by creating a logarithmic Hodge theory. They use the logarithmic structures begun by Fontaine-Illusie to revive nilpotent orbits as a logarithmic Hodge structure. The book focuses on two principal topics. First, Kato and Usui construct the fine moduli space of polarized logarithmic Hodge structures with additional structures. Even for a Hermitian symmetric domain D, the present theory is a refinem

  12. Beam broadening of polar molecules and clusters in deflection experiments.

    Science.gov (United States)

    Bulthuis, J; Kresin, V V

    2012-01-07

    A beam of rotating dipolar particles (molecules or clusters) will broaden when passed through an electric or magnetic field gradient region. This broadening, which is a common experimental observable, can be expressed in terms of the variance of the distribution of the resulting polarization orientation (the direction cosine). Here, the broadening for symmetric-top and linear rotors is discussed. These two types of rotors have qualitatively different low-field orientation distribution functions, but behave similarly in a strong field. While analytical expressions for the polarization variance can be derived from first-order perturbation theory, for experimental guidance it is important to identify the applicability and limitations of these expressions, and the general dependence of the broadening on the experimental parameters. For this purpose, the analytical results are compared with the full diagonalization of the rotational Stark-effect matrices. Conveniently for experimental estimations, it is found that for symmetric tops, the dependence of the broadening parameter on the rotational constant, the axial ratio, and the field strength remains similar to the analytical expression even outside of the perturbative regime. Also, it is observed that the shape envelope, the centroid, and the width of the orientation distribution function for a symmetric top are quite insensitive to the value of its rotational constant (except at low rotational temperatures).

  13. Cluster observations of ion dispersion discontinuities in the polar cusp

    Science.gov (United States)

    Escoubet, C. P.; Berchem, J.; Pitout, F.; Richard, R. L.; Trattner, K. J.; Grison, B.; Taylor, M. G.; Masson, A.; Dunlop, M. W.; Dandouras, I. S.; Reme, H.; Fazakerley, A. N.

    2009-12-01

    The reconnection between the interplanetary magnetic field (IMF) and the Earth’s magnetic field is taking place at the magnetopause on magnetic field lines threading through the polar cusp. When the IMF is southward, reconnection occurs near the subsolar point, which is magnetically connected to the equatorward boundary of the polar cusp. Subsequently the ions injected through the reconnection point precipitate in the cusp and are dispersed poleward. If reconnection is continuous and operates at constant rate, the ion dispersion is smooth and continuous. On the other hand if the reconnection rate varies, we expect interruption in the dispersion forming energy steps or staircase. Similarly, multiple entries near the magnetopause could also produce steps at low or mid-altitude when a spacecraft is crossing subsequently the field lines originating from these multiple sources. In addition, motion of the magnetopause induced by solar wind pressure changes or erosion due to reconnection can also induce a motion of the polar cusp and a disruption of the ions dispersion observed by a spacecraft. Cluster with four spacecraft following each other in the mid-altitude cusp can be used to distinguish between these “temporal” and “spatial” effects. We will present a cusp crossing with two spacecraft, separated by around two minutes. The two spacecraft observed a very similar dispersion with a step in energy in its centre and two other dispersions poleward. We will show that the steps could be temporal (assuming that the time between two reconnection bursts corresponds to the time delay between the two spacecraft) but it would be a fortuitous coincidence. On the other hand the steps and the two poleward dispersions could be explained by spatial effects if we take into account the motion of the open-closed boundary between the two spacecraft crossings.

  14. The atomic structure of polar and non-polar InGaN quantum wells and the green gap problem

    Energy Technology Data Exchange (ETDEWEB)

    Humphreys, C.J., E-mail: colin.humphreys@msm.cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Griffiths, J.T., E-mail: jg641@cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Tang, F., E-mail: ft274@cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Oehler, F., E-mail: fabrice.oehler@lpn.cnrs.fr [CNRS/C2N, Paris Sud University, Route de Nozay, 91460 Marcoussis (France); Findlay, S.D., E-mail: scott.findlay@monash.edu [School of Physics and Astronomy, Monash University, Victoria 3800 (Australia); Zheng, C., E-mail: changlin.zheng@monash.edu [Monash Centre for Electron Microscopy, Monash University, Victoria 3800 (Australia); Etheridge, J., E-mail: joanne.etheridge@mcem.monash.edu [Department of Materials Science and Engineering, Monash University, Victoria 3800 (Australia); Martin, T.L., E-mail: tomas.martin@materials.ox.ac.uk [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Bagot, P.A.J., E-mail: paul.bagot@materials.ox.ac.uk [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Moody, M.P., E-mail: michael.moody@materials.ox.ac.uk [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Sutherland, D., E-mail: danny.sutherland@manchester.ac.uk [School of Physics and Astronomy, Photon Science Institute, University of Manchester, Manchester M13 9PL (United Kingdom); Dawson, P., E-mail: philip.dawson@manchester.ac.uk [School of Physics and Astronomy, Photon Science Institute, University of Manchester, Manchester M13 9PL (United Kingdom); Schulz, S., E-mail: stefan.schulz@tyndall.ie [Tyndall National Institute, Lee Maltings Complex, Dyke Parade, Cork (Ireland); and others

    2017-05-15

    Highlights: • We have studied the atomic structure of polar and non-polar InGaN quantum wells. • The non-polar (11-20) InGaN quantum wells contain indium-rich clusters, unlike the polar (0001) quantum wells. • The electrons and holes in the quantum wells are localised by different mechanisms. - Abstract: We have used high resolution transmission electron microscopy (HRTEM), aberration-corrected quantitative scanning transmission electron microscopy (Q-STEM), atom probe tomography (APT) and X-ray diffraction (XRD) to study the atomic structure of (0001) polar and (11-20) non-polar InGaN quantum wells (QWs). This paper provides an overview of the results. Polar (0001) InGaN in QWs is a random alloy, with In replacing Ga randomly. The InGaN QWs have atomic height interface steps, resulting in QW width fluctuations. The electrons are localised at the top QW interface by the built-in electric field and the well-width fluctuations, with a localisation energy of typically 20 meV. The holes are localised near the bottom QW interface, by indium fluctuations in the random alloy, with a localisation energy of typically 60 meV. On the other hand, the non-polar (11-20) InGaN QWs contain nanometre-scale indium-rich clusters which we suggest localise the carriers and produce longer wavelength (lower energy) emission than from random alloy non-polar InGaN QWs of the same average composition. The reason for the indium-rich clusters in non-polar (11-20) InGaN QWs is not yet clear, but may be connected to the lower QW growth temperature for the (11-20) InGaN QWs compared to the (0001) polar InGaN QWs.

  15. Theoretical analysis of polarized structure functions

    International Nuclear Information System (INIS)

    Altarelli, G.; ); Ball, R.D.; Forte, S.; Ridolfi, G.

    1998-01-01

    We review the analysis of polarized structure function data using perturbative QCD and NLO We use the most recent experimental data to obtain updated results for polarized parton distributions, first moments and the strong coupling. We also discuss several theoretical issues involving in this analysis and in the interpretation of its results. Finally, we compare our results with other similar analyses in the recent literature. (author)

  16. Theoretical Analysis of Polarized Structure Functions

    CERN Document Server

    Altarelli, Guido; Forte, Stefano; Ridolfi, G

    1998-01-01

    We review the analysis of polarized structure function data using perturbative QCD at next-to-leading order. We use the most recent experimental data to obtain updated results for polarized parton distributions, first moments and the strong coupling. We also discuss several theoretical issues involved in this analysis and in the interpretation of its results. Finally, we compare our results with other similar analyses in the recent literature.

  17. Structure and clusters of light unstable nuclei

    International Nuclear Information System (INIS)

    En'yo, Yoshiko

    2010-01-01

    As it is known, cluster structures are often observed in light nuclei. In the recent evolution of unstable nuclear research (on nuclei having unbalanced number of neutron and proton) further new types of clusters are coming to be revealed. In this report, structures of light unstable nuclei and some of the theoretical models to describe them are reviewed. The following topics are picked up. 1. Cluster structure and theoretical models, 2. Cluster structure of unstable nuclei (low excited state). 3. Cluster structure of neutron excess beryllium isotopes. 4. Cluster gas like state in C isotope. 5. Dineutron structure of He isotopes. Numbers of strange nuclear structures of light nuclei are illustrated. Antisymmetrized molecular dynamics (AMD) is the recently developed theoretical framework which has been successfully used in heavy ion reactions and nuclear structure studies. Successful application of AMD to the isotopes of Be, B and C are illustrated. (S. Funahashi)

  18. Cluster structures in light nuclei

    International Nuclear Information System (INIS)

    Horiuchi, H.

    2000-01-01

    Complete text of publication follows. Clustering in neutron-rich nuclei is discussed. To understand the novel features (1,2,3) of the clustering in neutron-rich nuclei, the basic features of the clustering in stable nuclei (4) are briefly reviewed. In neutron-rich nuclei, the requirement of the stability of clusters is questioned and the threshold rule is no more obeyed. Examples of clustering in Be and B isotopes (4,5) are discussed in some detail. Possible existence of novel type of clustering near neutron dripline is suggested (1). (author)

  19. Spectral simulations of polar diatomic molecules immersed in He clusters: application to the ICl (X) molecule

    International Nuclear Information System (INIS)

    Villarreal, P; Lara-Castells, M P de; Prosmiti, R; Delgado-Barrio, G; Lopez-Duran, D; Gianturco, F A; Jellinek, J

    2007-01-01

    A recently developed quantum-chemistry-like methodology to study molecules solvated in atomic clusters is applied to the ICl (iodine chloride) polar diatomic molecule immersed in clusters of He atoms. The atoms of the solvent clusters are treated as the 'electrons' and the solvated molecule as a structured 'nucleus' of the combined solvent-solute system. The helium-helium and helium-dopant interactions are represented by parametrized two-body and ab initio three-body potentials, respectively. The ground-state wavefunctions are used to compute the infrared (IR) spectra of the solvated molecule. In agreement with the experimental observations, the computed spectra exhibit considerable differences depending on whether the solvent cluster is comprised of bosonic ( 4 He) or fermionic ( 3 He) atoms. The source of these differences is attributed to the different spin-statistics of the solvent clusters. The bosonic versus fermionic nature of the solvent is reflected in the IR absorption selection rules. Only P and R branches with single state transitions appear in the spectrum when the molecule is solvated in a bosonic cluster. On the other hand, when the solvent represents a fermionic environment, quasi-degenerate multiplets of spin states contribute to each branch and, in addition, the Q-branch becomes also allowed. Combined, these two factors explain the more congested nature of the spectrum in the fermionic case

  20. Polar cap ion beams during periods of northward IMF: Cluster statistical results

    Directory of Open Access Journals (Sweden)

    R. Maggiolo

    2011-05-01

    Full Text Available Above the polar caps and during prolonged periods of northward IMF, the Cluster satellites detect upward accelerated ion beams with energies up to a few keV. They are associated with converging electric field structures indicating that the acceleration is caused by a quasi-static field-aligned electric field that can extend to altitudes higher than 7 RE (Maggiolo et al., 2006; Teste et al., 2007. Using the AMDA science analysis service provided by the Centre de Données de la Physique des Plasmas, we have been able to extract about 200 events of accelerated upgoing ion beams above the polar caps from the Cluster database. Most of these observations are taken at altitudes lower than 7 RE and in the Northern Hemisphere. We investigate the statistical properties of these ion beams. We analyze their geometry, the properties of the plasma populations and of the electric field inside and around the beams, as well as their dependence on solar wind and IMF conditions. We show that ~40 % of the ion beams are collocated with a relatively hot and isotropic plasma population. The density and temperature of the isotropic population are highly variable but suggest that this plasma originates from the plasma sheet. The ion beam properties do not change significantly when the isotropic, hot background population is present. Furthermore, during one single polar cap crossing by Cluster it is possible to detect upgoing ion beams both with and without an accompanying isotropic component. The analysis of the variation of the IMF BZ component prior to the detection of the beams indicates that the delay between a northward/southward turning of IMF and the appearance/disappearance of the beams is respectively ~2 h and 20 min. The observed electrodynamic characteristics of high altitude polar cap ion beams suggest that they are closely connected to polar cap auroral arcs. We discuss the implications of these Cluster observations above the polar cap on the magnetospheric

  1. Polarized DIS Structure Functions from Neural Networks

    International Nuclear Information System (INIS)

    Del Debbio, L.; Guffanti, A.; Piccione, A.

    2007-01-01

    We present a parametrization of polarized Deep-Inelastic-Scattering (DIS) structure functions based on Neural Networks. The parametrization provides a bias-free determination of the probability measure in the space of structure functions, which retains information on experimental errors and correlations. As an example we discuss the application of this method to the study of the structure function g 1 p (x,Q 2 )

  2. Rearrangement of cluster structure during fission processes

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Obolensky, Oleg I.; Solov'yov, Andrey V.

    2004-01-01

    Results of molecular dynamics simulations of fission reactions $Na_10^2+ -->Na_7^++ Na_3^+ and Na_18^2+--> 2Na_9^+ are presented. The dependence of the fission barriers on the isomer structure of the parent cluster is analysed. It is demonstrated that the energy necessary for removing homothetic...... groups of atoms from the parent cluster is largely independent of the isomer form of the parent cluster. The importance of rearrangement of the cluster structure during the fission process is elucidated. This rearrangement may include transition to another isomer state of the parent cluster before actual...

  3. Reconstruction of CMB temperature anisotropies with primordial CMB induced polarization in galaxy clusters

    Science.gov (United States)

    Liu, Guo-Chin; Ichiki, Kiyotomo; Tashiro, Hiroyuki; Sugiyama, Naoshi

    2016-07-01

    Scattering of cosmic microwave background (CMB) radiation in galaxy clusters induces polarization signals determined by the quadrupole anisotropy in the photon distribution at the location of clusters. This `remote quadrupole' derived from the measurements of the induced polarization in galaxy clusters provides an opportunity to reconstruct local CMB temperature anisotropies. In this Letter, we develop an algorithm of the reconstruction through the estimation of the underlying primordial gravitational potential, which is the origin of the CMB temperature and polarization fluctuations and CMB induced polarization in galaxy clusters. We found a nice reconstruction for the quadrupole and octopole components of the CMB temperature anisotropies with the assistance of the CMB induced polarization signals. The reconstruction can be an important consistency test on the puzzles of CMB anomalies, especially for the low-quadrupole and axis-of-evil problems reported in Wilkinson Microwave Anisotropy Probe and Planck data.

  4. Alpha condensates and nonlocalized cluster structures

    International Nuclear Information System (INIS)

    Funaki, Yasuro

    2014-01-01

    We discuss a container structure for non-gaslike cluster states, in which single Tohsaki-Horiuchi-Schuck-ROpke (THSR) wave functions are shown to be almost 100% equivalent to the full solutions of the corresponding RGM/GCM equations, for the inversion doublet band states in 20 Ne, α-linear-chain states, and α + α + A cluster states in 9 Λ Be. The recognition of the fact that the THSR wave function describes well not only gaslike cluster states but also non-gaslike cluster states is a recent remarkable development of nuclear cluster physics. This fact tells us that the cluster structure is composed of cluster-mean-field motion under the constraint of inter-cluster Pauli repulsion, in which we call the cluster-mean-field potential the container. We demonstrate that the evolution of the cluster structure of a nucleus is governed by the size parameter of the cluster-mean-field potential (container), for 16 O nucleus

  5. Cases of Lightweight Structures for Polar Areas

    DEFF Research Database (Denmark)

    Pedreros, Jessica Fernandoy; Christ, Julian; Shepherd, Paul

    2017-01-01

    The paper focuses on what the authors call ‘Polar Lightweight Structures’. The first part presents a collection of lightweight structures (LWS) designed and built for Antarctic conditions, with the aim of demonstrating the diversity of approaches attempted by designers. The second part of the paper...... presents two studies where different computational methods were applied for the design of generic LWS based on the local conditions of two particular Polar locations; namely, the Arctic region and Glacier Union in the Antarctic plateau. Both studies were conducted independently with the aim...

  6. Clustering methods for the optimization of atomic cluster structure

    Science.gov (United States)

    Bagattini, Francesco; Schoen, Fabio; Tigli, Luca

    2018-04-01

    In this paper, we propose a revised global optimization method and apply it to large scale cluster conformation problems. In the 1990s, the so-called clustering methods were considered among the most efficient general purpose global optimization techniques; however, their usage has quickly declined in recent years, mainly due to the inherent difficulties of clustering approaches in large dimensional spaces. Inspired from the machine learning literature, we redesigned clustering methods in order to deal with molecular structures in a reduced feature space. Our aim is to show that by suitably choosing a good set of geometrical features coupled with a very efficient descent method, an effective optimization tool is obtained which is capable of finding, with a very high success rate, all known putative optima for medium size clusters without any prior information, both for Lennard-Jones and Morse potentials. The main result is that, beyond being a reliable approach, the proposed method, based on the idea of starting a computationally expensive deep local search only when it seems worth doing so, is capable of saving a huge amount of searches with respect to an analogous algorithm which does not employ a clustering phase. In this paper, we are not claiming the superiority of the proposed method compared to specific, refined, state-of-the-art procedures, but rather indicating a quite straightforward way to save local searches by means of a clustering scheme working in a reduced variable space, which might prove useful when included in many modern methods.

  7. The Polar Cusp Observed by Cluster Under Constant Imf-Bz Southward

    Science.gov (United States)

    Escoubet, C. P.; Berchem, J.; Pitout, F.; Trattner, K. J.; Richard, R. L.; Taylor, M. G.; Soucek, J.; Grison, B.; Laakso, H. E.; Masson, A.; Dunlop, M. W.; Dandouras, I. S.; Reme, H.; Fazakerley, A. N.; Daly, P. W.

    2011-12-01

    The Earth's magnetic field is influenced by the interplanetary magnetic field (IMF), specially at the magnetopause where both magnetic fields enter in direct contact and magnetic reconnection can be initiated. In the polar regions, the polar cusp that extends from the magnetopause down to the ionosphere is also directly influenced. The reconnection not only allow ions and electrons from the solar wind to enter the polar cusp but also give an impulse to the magnetic field lines threading the polar cusp through the reconnection electric field. A dispersion in energy of the ions is subsequently produced by the motion of field lines and the time-of-flight effect on down-going ions. If reconnection is continuous and operates at constant rate, the ion dispersion is smooth and continuous. On the other hand if the reconnection rate varies, we expect interruption in the dispersion forming energy steps or staircase. Similarly, multiple entries near the magnetopause could also produce steps at low or mid-altitude when a spacecraft is crossing subsequently the field lines originating from these multiple sources. Cluster with four spacecraft following each other in the mid-altitude cusp can be used to distinguish between these "temporal" and "spatial" effects. We will show two Cluster cusp crossings where the spacecraft were separated by a few minutes. The energy dispersions observed in the first crossing were the same during the few minutes that separated the spacecraft. In the second crossing, two ion dispersions were observed on the first spacecraft and only one of the following spacecraft, about 10 min later. The detailed analysis indicates that these steps result from spatial structures.

  8. Magnetic field and electric currents in the vicinity of polar cusps as inferred from Polar and Cluster data

    Directory of Open Access Journals (Sweden)

    N. A. Tsyganenko

    2009-04-01

    Full Text Available A detailed statistical study of the magnetic structure of the dayside polar cusps is presented, based on multi-year sets of magnetometer data of Polar and Cluster spacecraft, taken in 1996–2006 and 2001–2007, respectively. Thanks to the dense data coverage in both Northern and Southern Hemispheres, the analysis spanned nearly the entire length of the cusps, from low altitudes to the cusp "throat" and the magnetosheath. Subsets of data falling inside the polar cusp "funnels" were selected with the help of TS05 and IGRF magnetic field models, taking into account the dipole tilt and the solar wind/IMF conditions. The selection funnels were shifted within ±10° of SM latitude around the model cusp location, and linear regression parameters were calculated for each sliding subset, further divided into 10 bins of distance in the range 2≤R≤12 RE, with the following results. (1 Diamagnetic depression, caused by the penetrated magnetosheath plasma, becomes first visible at R~4–5 RE, rapidly deepens with growing R, peaks at R~6–9 RE, and then partially subsides and widens in latitude at the cusp's outer end. (2 The depression peak is systematically shifted poleward (by ~2° of the footpoint latitude with respect to the model cusp field line, passing through the min{|B|} point at the magnetopause. (3 At all radial distances, clear and distinct peaks of the correlation between the local By and By(IMF and of the corresponding proportionality coefficient are observed. A remarkably regular variation of that coefficient with R quantitatively confirms the field-aligned geometry of the cusp currents associated with the IMF By, found in earlier observations.

  9. Structure of small rare earth clusters

    International Nuclear Information System (INIS)

    Rayane, D.; Benamar, A.; Tribollet, B.; Broyer, M.; Melinon, P.

    1991-01-01

    Rare earth clusters are produced by the inert gas condensation technique. The observed size distribution shows large peaks at n=13, 19, 23, 26, 29, 32, 34, 37, 39, 45, .... The beginning of this sequence (up to 34) has been already observed in argon clusters and recently by our group in barium clusters; this sequence may be interpreted in terms of icosahedral structures corresponding to the addition of caps on a core icosahedron of 13 atoms. (orig.)

  10. Geometric structure of percolation clusters.

    Science.gov (United States)

    Xu, Xiao; Wang, Junfeng; Zhou, Zongzheng; Garoni, Timothy M; Deng, Youjin

    2014-01-01

    We investigate the geometric properties of percolation clusters by studying square-lattice bond percolation on the torus. We show that the density of bridges and nonbridges both tend to 1/4 for large system sizes. Using Monte Carlo simulations, we study the probability that a given edge is not a bridge but has both its loop arcs in the same loop and find that it is governed by the two-arm exponent. We then classify bridges into two types: branches and junctions. A bridge is a branch iff at least one of the two clusters produced by its deletion is a tree. Starting from a percolation configuration and deleting the branches results in a leaf-free configuration, whereas, deleting all bridges produces a bridge-free configuration. Although branches account for ≈43% of all occupied bonds, we find that the fractal dimensions of the cluster size and hull length of leaf-free configurations are consistent with those for standard percolation configurations. By contrast, we find that the fractal dimensions of the cluster size and hull length of bridge-free configurations are given by the backbone and external perimeter dimensions, respectively. We estimate the backbone fractal dimension to be 1.643 36(10).

  11. Structural stability of nano-sized clusters

    NARCIS (Netherlands)

    De Hosson, JTM; Palasantzas, G; Vystavel, T; Koch, S; Ovidko,; Pande, CS; Krishnamoorti, R; Lavernia, E; Skandan, G

    2004-01-01

    This contribution presents challenges to control the microstructure in nano-structured materials via a relatively new approach, i.e. using a so-called nanocluster source. An important aspect is that the cluster size distribution is monodisperse and that the kinetic energy of the clusters during

  12. The Large Scale Structure: Polarization Aspects R. F. Pizzo

    Indian Academy of Sciences (India)

    ized radio sources in galaxy clusters and at their outskirts, emphasizing the crucial information provided by the polarized signal on the origin and evolution ..... Evrard, A. E., Gioia, I. M. 2002, in Astrophysics and Space Science Library, Vol. 272,.

  13. Cu cluster shell structure at elevated temperatures

    DEFF Research Database (Denmark)

    Christensen, Ole Bøssing; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet

    1991-01-01

    Equilibrium structures of small (3–29)-atom Cu clusters are determined by simulated annealing, and finite-temperature ensembles are simulated by Monte Carlo techniques using the effective-medium theory for the energy calculation. Clusters with 8, 18, and 20 atoms are found to be particularly stable....... The equilibrium geometrical structures are determined and found to be determined by a Jahn-Teller distortion, which is found to affect the geometry also at high temperatures. The ‘‘magic’’ clusters retain their large stability even at elevated temperatures....

  14. Clustering aspects in nuclear structure functions

    International Nuclear Information System (INIS)

    Hirai, M.; Saito, K.; Watanabe, T.; Kumano, S.

    2011-01-01

    For understanding an anomalous nuclear effect experimentally observed for the beryllium-9 nucleus at the Thomas Jefferson National Accelerator Facility, clustering aspects are studied in structure functions of deep inelastic lepton-nucleus scattering by using momentum distributions calculated in antisymmetrized (or fermionic) molecular dynamics (AMD) and also in a simple shell model for comparison. According to AMD, the 9 Be nucleus consists of two α-like clusters with a surrounding neutron. The clustering produces high-momentum components in nuclear wave functions, which affects nuclear modifications of the structure functions. We investigated whether clustering features could appear in the structure function F 2 of 9 Be along with studies for other light nuclei. We found that nuclear modifications of F 2 are similar in both AMD and shell models within our simple convolution description although there are slight differences in 9 Be. It indicates that the anomalous 9 Be result should be explained by a different mechanism from the nuclear binding and Fermi motion. If nuclear-modification slopes d(F 2 A /F 2 D )/dx are shown by the maximum local densities, the 9 Be anomaly can be explained by the AMD picture, namely by the clustering structure, whereas it certainly cannot be described in the simple shell model. This fact suggests that the large nuclear modification in 9 Be should be explained by large densities in the clusters. For example, internal nucleon structure could be modified in the high-density clusters. The clustering aspect of nuclear structure functions is an unexplored topic which is interesting for future investigations.

  15. Web document clustering using hyperlink structures

    Energy Technology Data Exchange (ETDEWEB)

    He, Xiaofeng; Zha, Hongyuan; Ding, Chris H.Q; Simon, Horst D.

    2001-05-07

    With the exponential growth of information on the World Wide Web there is great demand for developing efficient and effective methods for organizing and retrieving the information available. Document clustering plays an important role in information retrieval and taxonomy management for the World Wide Web and remains an interesting and challenging problem in the field of web computing. In this paper we consider document clustering methods exploring textual information hyperlink structure and co-citation relations. In particular we apply the normalized cut clustering method developed in computer vision to the task of hyperdocument clustering. We also explore some theoretical connections of the normalized-cut method to K-means method. We then experiment with normalized-cut method in the context of clustering query result sets for web search engines.

  16. The atomic structure of transition metal clusters

    International Nuclear Information System (INIS)

    Riley, S.J.

    1995-01-01

    Chemical reactions are used to probe the atomic (geometrical) structure of isolated clusters of transition metal atoms. The number of adsorbate molecules that saturate a cluster, and/or the binding energy of molecules to cluster surfaces, are determined as a function of cluster size. Systematics in these properties often make it possible to propose geometrical structures consistent with the experimental observations. We will describe how studies of the reactions of cobalt and nickel clusters with ammonia, water, and nitrogen provide important and otherwise unavailable structural information. Specifically, small (less than 20 atoms) clusters of cobalt and nickel atoms adopt entirely different structures, the former having packing characteristic of the bulk and the latter having pentagonal symmetry. These observations provide important input for model potentials that attempt to describe the local properties of transition metals. In particular, they point out the importance of a proper treatment of d-orbital binding in these systems, since cobalt and nickel differ so little in their d-orbital occupancy

  17. Structure prediction of AlnOm clusters

    International Nuclear Information System (INIS)

    Smok, P

    2011-01-01

    Genetic algorithm simulations, using Buckingham potential to represent the anion-anion and cation-anion short-range interactions, were performed in order to predict the equilibrium positions of the Al and O ions in Al n O m clusters. In order to find the equilibrium structures of compounds a self-organizing genetic algorithm were constructed. The calculation were carried out for several clusters Al n O m , with different numbers of aluminium and oxygen atoms.

  18. Polarization Characterization of a Multi-Moded Feed Structure

    Data.gov (United States)

    National Aeronautics and Space Administration — The Polarization Characterization of a Multi-Moded Feed Structure projects characterize the polarization response of a multi-moded feed horn as an innovative...

  19. Cluster structures influenced by interaction with a surface.

    Science.gov (United States)

    Witt, Christopher; Dieterich, Johannes M; Hartke, Bernd

    2018-05-30

    Clusters on surfaces are vitally important for nanotechnological applications. Clearly, cluster-surface interactions heavily influence the preferred cluster structures, compared to clusters in vacuum. Nevertheless, systematic explorations and an in-depth understanding of these interactions and how they determine the cluster structures are still lacking. Here we present an extension of our well-established non-deterministic global optimization package OGOLEM from isolated clusters to clusters on surfaces. Applying this approach to intentionally simple Lennard-Jones test systems, we produce a first systematic exploration that relates changes in cluster-surface interactions to resulting changes in adsorbed cluster structures.

  20. A density-dependent switch drives stochastic clustering and polarization of signaling molecules.

    Directory of Open Access Journals (Sweden)

    Alexandra Jilkine

    2011-11-01

    Full Text Available Positive feedback plays a key role in the ability of signaling molecules to form highly localized clusters in the membrane or cytosol of cells. Such clustering can occur in the absence of localizing mechanisms such as pre-existing spatial cues, diffusional barriers, or molecular cross-linking. What prevents positive feedback from amplifying inevitable biological noise when an un-clustered "off" state is desired? And, what limits the spread of clusters when an "on" state is desired? Here, we show that a minimal positive feedback circuit provides the general principle for both suppressing and amplifying noise: below a critical density of signaling molecules, clustering switches off; above this threshold, highly localized clusters are recurrently generated. Clustering occurs only in the stochastic regime, suggesting that finite sizes of molecular populations cannot be ignored in signal transduction networks. The emergence of a dominant cluster for finite numbers of molecules is partly a phenomenon of random sampling, analogous to the fixation or loss of neutral mutations in finite populations. We refer to our model as the "neutral drift polarity model." Regulating the density of signaling molecules provides a simple mechanism for a positive feedback circuit to robustly switch between clustered and un-clustered states. The intrinsic ability of positive feedback both to create and suppress clustering is a general mechanism that could operate within diverse biological networks to create dynamic spatial organization.

  1. Computed structure of small benzene clusters

    NARCIS (Netherlands)

    van de Waal, B.W.

    1986-01-01

    The structures of small benzene clusters (C6H6)n, n = 2–7, have been calculated employing potential-energy minimization with respect to molecular translational and rotational coordinates, using exp-6-1 non-bonded atom-atom potential functions. The influence of the adopted point-charge model is

  2. Construction Cluster Volume I [Wood Structural Framing].

    Science.gov (United States)

    Pennsylvania State Dept. of Justice, Harrisburg. Bureau of Correction.

    The document is the first of a series, to be integrated with a G.E.D. program, containing instructional materials at the basic skills level for the construction cluster. It focuses on wood structural framing and contains 20 units: (1) occupational information; (2) blueprint reading; (3) using leveling instruments and laying out building lines; (4)…

  3. Structural properties of small rhodium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    2015-04-24

    We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

  4. Spin polarized tunnelling investigation of nanometre Co clusters by means of a Ni bulk tip

    International Nuclear Information System (INIS)

    Rastei, M V; Bucher, J P

    2006-01-01

    A massive Ni tip is used in spin polarized scanning tunnelling microscopy (SP STM) to explore the magnetization state of nanometre Co clusters, self-organized on the Au(111) surface. Constant current STM images taken at 4.6 K show a bimodal distribution of the cluster heights, accounting for the spin polarization of the STM junction. The spin polarization of the tunnel junction as a function of the bias voltage is found to depend on the local density of states of the sample examined. Changing the vacuum barrier parameters by bringing the tip closer to the surface leads to a reduction in the tunnelling magnetoresistance that may be attributed to spin flip effects. (letter to the editor)

  5. Star Cluster Structure from Hierarchical Star Formation

    Science.gov (United States)

    Grudic, Michael; Hopkins, Philip; Murray, Norman; Lamberts, Astrid; Guszejnov, David; Schmitz, Denise; Boylan-Kolchin, Michael

    2018-01-01

    Young massive star clusters (YMCs) spanning 104-108 M⊙ in mass generally have similar radial surface density profiles, with an outer power-law index typically between -2 and -3. This similarity suggests that they are shaped by scale-free physics at formation. Recent multi-physics MHD simulations of YMC formation have also produced populations of YMCs with this type of surface density profile, allowing us to narrow down the physics necessary to form a YMC with properties as observed. We show that the shallow density profiles of YMCs are a natural result of phase-space mixing that occurs as they assemble from the clumpy, hierarchically-clustered configuration imprinted by the star formation process. We develop physical intuition for this process via analytic arguments and collisionless N-body experiments, elucidating the connection between star formation physics and star cluster structure. This has implications for the early-time structure and evolution of proto-globular clusters, and prospects for simulating their formation in the FIRE cosmological zoom-in simulations.

  6. Density structures inside the plasmasphere: Cluster observations

    DEFF Research Database (Denmark)

    Darrouzet, F.; Decreau, P.M.E.; De Keyser, J.

    2004-01-01

    The electron density profiles derived from the EFW and WHISPER instruments on board the four Cluster spacecraft reveal density structures inside the plasmasphere and at its outer boundary, the plasmapause. We have conducted a statistical study to characterize these density structures. We focus...... on the plasmasphere crossing on I I April 2002, during which Cluster observed several density irregularities inside the plasmasphere, as well as a plasmaspheric plume. We derive the density gradient vectors from simultaneous density measurements by the four spacecraft. We also determine the normal velocity...... of the boundaries of the plume and of the irregularities from the time delays between those boundaries in the four individual density profiles, assuming they are planar. These new observations yield novel insights about the occurrence of density irregularities, their geometry and their dynamics. These in...

  7. Structural motifs of pre-nucleation clusters.

    Science.gov (United States)

    Zhang, Y; Türkmen, I R; Wassermann, B; Erko, A; Rühl, E

    2013-10-07

    Structural motifs of pre-nucleation clusters prepared in single, optically levitated supersaturated aqueous aerosol microparticles containing CaBr2 as a model system are reported. Cluster formation is identified by means of X-ray absorption in the Br K-edge regime. The salt concentration beyond the saturation point is varied by controlling the humidity in the ambient atmosphere surrounding the 15-30 μm microdroplets. This leads to the formation of metastable supersaturated liquid particles. Distinct spectral shifts in near-edge spectra as a function of salt concentration are observed, in which the energy position of the Br K-edge is red-shifted by up to 7.1 ± 0.4 eV if the dilute solution is compared to the solid. The K-edge positions of supersaturated solutions are found between these limits. The changes in electronic structure are rationalized in terms of the formation of pre-nucleation clusters. This assumption is verified by spectral simulations using first-principle density functional theory and molecular dynamics calculations, in which structural motifs are considered, explaining the experimental results. These consist of solvated CaBr2 moieties, rather than building blocks forming calcium bromide hexahydrates, the crystal system that is formed by drying aqueous CaBr2 solutions.

  8. Unraveling the atomic structure of ultrafine iron clusters

    KAUST Repository

    Wang, Hongtao; Li, Kun; Yao, Yingbang; Wang, Qingxiao; Cheng, Yingchun; Schwingenschlö gl, Udo; Zhang, Xixiang; Yang, Wei

    2012-01-01

    Unraveling the atomic structures of ultrafine iron clusters is critical to understanding their size-dependent catalytic effects and electronic properties. Here, we describe the stable close-packed structure of ultrafine Fe clusters for the first

  9. Alpha cluster structure in 16O

    International Nuclear Information System (INIS)

    Dias Rodrigueres, M.R.; Borello-Lewin, T.; Miyake, H.; Duarte, J.L.M.; Lima Rodrigues, C.; De Souza, M.A.; Horodynski-Matsushigue, L.B.; Neto de Faria, P.; Cappuzzello, F.; Nicolosi, D.; Bondi, M.; Carbone, D.; Tropea, S.; Cavallaro, M.; Cunsolo, A.; Agodi, C.; De Napoli, M.; Foti, A.; Ukita, G.M.

    2014-01-01

    The main purpose of the present work is the investigation of the α-cluster phenomenon in 16 O. The 12 C( 6 Li,d) 16 O reaction was measured at a bombarding energy of 25.5 MeV employing the Sao Paulo Pelletron-Enge-Spectrograph facility and the nuclear emulsion detection technique. Resonant states around 4α threshold were measured and an energy resolution of 15 keV has allowed us to define states that were previously unresolved. The angular distributions of the absolute cross sections were determined in a range of 4-40 degrees in the center of mass system. The upper limit for the resonance widths was obtained, indicating that the α cluster structure information in this region should be revised. (authors)

  10. Alpha Cluster Structure in 16O

    Science.gov (United States)

    Dias Rodrigues, Márcia Regina; Borello-Lewin, Thereza; Miyake, Hideaki; Cappuzzello, Francesco; Cavallaro, Manuela; Duarte, José Luciano Miranda; Lima Rodrigues, Cleber; de Souza, Marco Antonio; Horodynski-Matsushigue, Brighitta; Cunsolo, Angelo; Foti, Antonio; Mitsuo Ukita, Gilberto; Neto de Faria, Pedro; Agodi, Clementina; De Napoli, Marzio; Nicolosi, Dario; Bondì, Dario; Carbone, Diana; Tropea, Stefania

    2014-03-01

    The main purpose of the present work is the investigation of the α-cluster phenomenon in 16O. The 12C(6Li,d)16O reaction was measured at a bombarding energy of 25.5 MeV employing the São Paulo Pelletron-Enge-Spectrograph facility and the nuclear emulsion detection technique. Resonant states around 4α threshold were measured and an energy resolution of 15 keV allows to define states previously unresolved. The angular distributions of the absolute cross sections were determined in a range of 4-40 degree in the center of mass system. The upper limit for the resonance widths was obtained, indicating that the a cluster structure information in this region should be revised.

  11. Modified genetic algorithms to model cluster structures in medium-size silicon clusters

    International Nuclear Information System (INIS)

    Bazterra, Victor E.; Ona, Ofelia; Caputo, Maria C.; Ferraro, Marta B.; Fuentealba, Patricio; Facelli, Julio C.

    2004-01-01

    This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of medium size silicon clusters. In this work the GA uses a semiempirical energy function to find the best cluster structures, which are further optimized using density-functional theory. For small clusters our results agree well with previously reported structures, but for larger ones different structures appear. This is the case of Si 36 where we report a different structure, with significant lower energy than those previously found using limited search approaches on common structural motifs. This demonstrates the need for global optimization schemes when searching for stable structures of medium-size silicon clusters

  12. Gene co-expression analysis identifies gene clusters associated with isotropic and polarized growth in Aspergillus fumigatus conidia.

    Science.gov (United States)

    Baltussen, Tim J H; Coolen, Jordy P M; Zoll, Jan; Verweij, Paul E; Melchers, Willem J G

    2018-04-26

    Aspergillus fumigatus is a saprophytic fungus that extensively produces conidia. These microscopic asexually reproductive structures are small enough to reach the lungs. Germination of conidia followed by hyphal growth inside human lungs is a key step in the establishment of infection in immunocompromised patients. RNA-Seq was used to analyze the transcriptome of dormant and germinating A. fumigatus conidia. Construction of a gene co-expression network revealed four gene clusters (modules) correlated with a growth phase (dormant, isotropic growth, polarized growth). Transcripts levels of genes encoding for secondary metabolites were high in dormant conidia. During isotropic growth, transcript levels of genes involved in cell wall modifications increased. Two modules encoding for growth and cell cycle/DNA processing were associated with polarized growth. In addition, the co-expression network was used to identify highly connected intermodular hub genes. These genes may have a pivotal role in the respective module and could therefore be compelling therapeutic targets. Generally, cell wall remodeling is an important process during isotropic and polarized growth, characterized by an increase of transcripts coding for hyphal growth and cell cycle/DNA processing when polarized growth is initiated. Copyright © 2018 The Authors. Published by Elsevier Inc. All rights reserved.

  13. Ground-state structures of Hafnium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)

    2015-04-24

    Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.

  14. TIME-RESOLVED SPECTROSCOPY OF THE POLAR EU CANCRI IN THE OPEN CLUSTER MESSIER 67

    International Nuclear Information System (INIS)

    Williams, Kurtis A.; Howell, Steve B.; Liebert, James; Smith, Paul S.; Bellini, Andrea; Rubin, Kate H. R.; Bolte, Michael

    2013-01-01

    We present time-resolved spectroscopic and polarimetric observations of the AM Her system EU Cnc. EU Cnc is located near the core of the old open cluster Messier 67; new proper motion measurements indicate that EU Cnc is indeed a member of the star cluster, and this system therefore is useful to constrain the formation and evolution of magnetic cataclysmic variables. The spectra exhibit two-component emission features with independent radial velocity variations as well as time-variable cyclotron emission indicating a magnetic field strength of 41 MG. The period of the radial velocity and cyclotron hump variations are consistent with the previously known photometric period, and the spectroscopic flux variations are consistent in amplitude with previous photometric amplitude measurements. The secondary star is also detected in the spectrum. We also present polarimetric imaging measurements of EU Cnc that show a clear detection of polarization, and the degree of polarization drops below our detection threshold at phases when the cyclotron emission features are fading or not evident. The combined data are all consistent with the interpretation that EU Cnc is a low-state polar in the cluster Messier 67. The mass function of the system gives an estimate of the accretor mass of M WD ≥ 0.68 M ☉ with M WD ≈ 0.83 M ☉ for an average inclination. We are thus able to place a lower limit on the progenitor mass of the accreting white dwarf of ≥1.43 M ☉ .

  15. Inferring hierarchical clustering structures by deterministic annealing

    International Nuclear Information System (INIS)

    Hofmann, T.; Buhmann, J.M.

    1996-01-01

    The unsupervised detection of hierarchical structures is a major topic in unsupervised learning and one of the key questions in data analysis and representation. We propose a novel algorithm for the problem of learning decision trees for data clustering and related problems. In contrast to many other methods based on successive tree growing and pruning, we propose an objective function for tree evaluation and we derive a non-greedy technique for tree growing. Applying the principles of maximum entropy and minimum cross entropy, a deterministic annealing algorithm is derived in a meanfield approximation. This technique allows us to canonically superimpose tree structures and to fit parameters to averaged or open-quote fuzzified close-quote trees

  16. K-nearest uphill clustering in the protein structure space

    KAUST Repository

    Cui, Xuefeng

    2016-08-26

    The protein structure classification problem, which is to assign a protein structure to a cluster of similar proteins, is one of the most fundamental problems in the construction and application of the protein structure space. Early manually curated protein structure classifications (e.g., SCOP and CATH) are very successful, but recently suffer the slow updating problem because of the increased throughput of newly solved protein structures. Thus, fully automatic methods to cluster proteins in the protein structure space have been designed and developed. In this study, we observed that the SCOP superfamilies are highly consistent with clustering trees representing hierarchical clustering procedures, but the tree cutting is very challenging and becomes the bottleneck of clustering accuracy. To overcome this challenge, we proposed a novel density-based K-nearest uphill clustering method that effectively eliminates noisy pairwise protein structure similarities and identifies density peaks as cluster centers. Specifically, the density peaks are identified based on K-nearest uphills (i.e., proteins with higher densities) and K-nearest neighbors. To our knowledge, this is the first attempt to apply and develop density-based clustering methods in the protein structure space. Our results show that our density-based clustering method outperforms the state-of-the-art clustering methods previously applied to the problem. Moreover, we observed that computational methods and human experts could produce highly similar clusters at high precision values, while computational methods also suggest to split some large superfamilies into smaller clusters. © 2016 Elsevier B.V.

  17. Enhanced polarization of (11–22) semi-polar InGaN nanorod array structure

    Energy Technology Data Exchange (ETDEWEB)

    Athanasiou, M.; Smith, R. M.; Hou, Y.; Zhang, Y.; Gong, Y.; Wang, T., E-mail: t.wang@sheffield.ac.uk [Department of Electronic and Electrical Engineering, University of Sheffield, Mappin Street, Sheffield S1 3JD (United Kingdom)

    2015-10-05

    By means of a cost effective nanosphere lithography technique, an InGaN/GaN multiple quantum well structure grown on (11–22) semipolar GaN has been fabricated into two dimensional nanorod arrays which form a photonic crystal (PhC) structure. Such a PhC structure demonstrates not only significantly increased emission intensity, but also an enhanced polarization ratio of the emission. This is due to an effective inhibition of the emission in slab modes and then redistribution to the vertical direction, thus minimizing the light scattering processes that lead to randomizing of the optical polarization. The PhC structure is designed based on a standard finite-difference-time-domain simulation, and then optically confirmed by detailed time-resolved photoluminescence measurements. The results presented pave the way for the fabrication of semipolar InGaN/GaN based emitters with both high efficiency and highly polarized emission.

  18. Enhanced polarization of (11–22) semi-polar InGaN nanorod array structure

    International Nuclear Information System (INIS)

    Athanasiou, M.; Smith, R. M.; Hou, Y.; Zhang, Y.; Gong, Y.; Wang, T.

    2015-01-01

    By means of a cost effective nanosphere lithography technique, an InGaN/GaN multiple quantum well structure grown on (11–22) semipolar GaN has been fabricated into two dimensional nanorod arrays which form a photonic crystal (PhC) structure. Such a PhC structure demonstrates not only significantly increased emission intensity, but also an enhanced polarization ratio of the emission. This is due to an effective inhibition of the emission in slab modes and then redistribution to the vertical direction, thus minimizing the light scattering processes that lead to randomizing of the optical polarization. The PhC structure is designed based on a standard finite-difference-time-domain simulation, and then optically confirmed by detailed time-resolved photoluminescence measurements. The results presented pave the way for the fabrication of semipolar InGaN/GaN based emitters with both high efficiency and highly polarized emission

  19. Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters: Ab initio study

    International Nuclear Information System (INIS)

    Bezi Javan, Masoud

    2015-01-01

    Highlights: • Electronic and magnetic properties of small Zr n Pd m (n + m ⩽ 5) have been investigated. • Binding energies of the Zr n clusters are significantly higher than Pd n clusters. • Binding energy of the Pd n clusters increase with substituting one or more Zr atom. • HOMO–LUMO gap of the Zr n Pd m clusters increase in comparison with pure states. - Abstract: Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters, Zr n Pd m (n + m ⩽ 5), have been investigated using density functional theory with considering generalized gradient approximation and PBE functional. We have determined the ground state conformations of the bimetallic zirconium–palladium clusters by substitution of Zr and Pd atoms in the optimized lowest energy structures of pure zirconium and palladium clusters. Results reveal that binding energies of the pure Zr n clusters are significantly higher than Pd n clusters with the same number of atoms. Also it is found that binding energy of the Zr n and Pd n clusters increase with growth of the number of consisting atoms in the clusters. Results indicate that, for both Zr n and Pd n clusters the binding energy of planar forms is lower than three-dimensional structures. We have also found that the binding energy of the Pd n clusters increase with substituting one or more Zr atoms in these clusters. We have also studied the HOMO–LUMO energy gap and magnetic moment of the pure and combined Zr and Pd clusters. The energy gap analysis of the pure and combined Pd and Zr clusters show that in generally the HOMO–LUMO gap of the bimetallic Zr n Pd m clusters increase in comparison with their corresponding pure clusters with the same number of atoms. According to the spin polarization DFT calculations all of the Zr n Pd m (n + m ⩽ 5) have net magnetic moments as instance the Zr 2 , Pd 2 and ZrPd clusters show a total magnetic moment value of 2 μ B . Some more discussions around charge population

  20. Large amplitude solitary waves in and near the Earth’s magnetosphere, magnetopause and bow shock: Polar and Cluster observations

    Directory of Open Access Journals (Sweden)

    C. Cattell

    2003-01-01

    Full Text Available Solitary waves with large electric fields (up to 100's of mV/m have been observed throughout the magnetosphere and in the bow shock. We discuss observations by Polar at high altitudes ( ~ 4-8 RE , during crossings of the plasma sheet boundary and cusp, and new measurements by Polar at the equatorial magnetopause and by Cluster near the bow shock, in the cusp and at the plasma sheet boundary. We describe the results of a statistical study of electron solitary waves observed by Polar at high altitudes. The mean solitary wave duration was ~ 2 ms. The waves have velocities from ~ 1000 km/s to  > 2500 km/s. Observed scale sizes (parallel to the magnetic field are on the order of 1-10lD, with eF/kTe from ~ 0.01 to O(1. The average speed of solitary waves at the plasma sheet boundary is faster than the average speed observed in the cusp and at cusp injections. The amplitude increases with both velocity and scale size. These observations are all consistent with the identification of the solitary waves as electron hole modes. We also report the discovery of solitary waves at the magnetopause, observed in Polar data obtained at the subsolar equatorial magnetopause. Both positive and negative potential structures have been observed with amplitudes up to ~ 25 mV/m. The velocities range from 150 km/s to >2500 km/s, with scale sizes the order of a kilometer (comparable to the Debye length. Initial observations of solitary waves by the four Cluster satellites are utilized to discuss the scale sizes and time variability of the regions where the solitary waves occur. Preliminary results from the four Cluster satellites have given a glimpse of the spatial and temporal variability of the occurrence of solitary waves and their association with other wave modes. In all the events studied, significant differences were observed in the waveforms observed simultaneously at the four locations separated by ~ 1000 km. When solitary waves were seen at one satellite, they

  1. Structure and physical properties of silicon clusters and of vacancy clusters in bulk silicon

    International Nuclear Information System (INIS)

    Sieck, A.

    2000-01-01

    In this thesis the growth-pattern of free silicon clusters and vacancy clusters in bulk silicon is investigated. The aim is to describe and to better understand the cluster to bulk transition. Silicon structures in between clusters and solids feature new interesting physical properties. The structure and physical properties of silicon clusters can be revealed by a combination of theory and experiment, only. Low-energy clusters are determined with different optimization techniques and a density-functional based tight-binding method. Additionally, infrared and Raman spectra, and polarizabilities calculated within self-consistent field density-functional theory are provided for the smaller clusters. For clusters with 25 to 35 atoms an analysis of the shape of the clusters and the related mobilities in a buffer gas is given. Finally, the clusters observed in low-temperature experiments are identified via the best match between calculated properties and experimental data. Silicon clusters with 10 to 15 atoms have a tricapped trigonal prism as a common subunit. Clusters with up to about 25 atoms follow a prolate growth-path. In the range from 24 to 30 atoms the geometry of the clusters undergoes a transition towards compact spherical structures. Low-energy clusters with up to 240 atoms feature a bonding pattern strikingly different from the tetrahedral bonding in the solid. It follows that structures with dimensions of several Angstroem have electrical and optical properties different from the solid. The calculated stabilities and positron-lifetimes of vacancy clusters in bulk silicon indicate the positron-lifetimes of about 435 ps detected in irradiated silicon to be related to clusters of 9 or 10 vacancies. The vacancies in these clusters form neighboring hexa-rings and, therefore, minimize the number of dangling bonds. (orig.)

  2. Weighted voting-based consensus clustering for chemical structure databases

    Science.gov (United States)

    Saeed, Faisal; Ahmed, Ali; Shamsir, Mohd Shahir; Salim, Naomie

    2014-06-01

    The cluster-based compound selection is used in the lead identification process of drug discovery and design. Many clustering methods have been used for chemical databases, but there is no clustering method that can obtain the best results under all circumstances. However, little attention has been focused on the use of combination methods for chemical structure clustering, which is known as consensus clustering. Recently, consensus clustering has been used in many areas including bioinformatics, machine learning and information theory. This process can improve the robustness, stability, consistency and novelty of clustering. For chemical databases, different consensus clustering methods have been used including the co-association matrix-based, graph-based, hypergraph-based and voting-based methods. In this paper, a weighted cumulative voting-based aggregation algorithm (W-CVAA) was developed. The MDL Drug Data Report (MDDR) benchmark chemical dataset was used in the experiments and represented by the AlogP and ECPF_4 descriptors. The results from the clustering methods were evaluated by the ability of the clustering to separate biologically active molecules in each cluster from inactive ones using different criteria, and the effectiveness of the consensus clustering was compared to that of Ward's method, which is the current standard clustering method in chemoinformatics. This study indicated that weighted voting-based consensus clustering can overcome the limitations of the existing voting-based methods and improve the effectiveness of combining multiple clusterings of chemical structures.

  3. Aggregation kinetics and structure of cryoimmunoglobulins clusters

    CERN Document Server

    De Spirito, M; Bassi, F A; Di Stasio, E; Giardina, B; Arcovito, G

    2002-01-01

    Cryoimmunoglobulins are pathological antibodies characterized by a temperature-dependent reversible insolubility. Rheumatoid factors (RF) are immunoglobulins possessing anti-immunoglobulin activity and usually consist of an IgM antibody that recognizes IgG as antigen. These proteins are present in sera of patients affected by a large variety of different pathologies, such as HCV infection, neoplastic and autoimmune diseases. Aggregation and precipitation of cryoimmunoglobulins, leading to vasculiti, are physical phenomena behind such pathologies. A deep knowledge of the physico-chemical mechanisms regulating such phenomena plays a fundamental role in biological and clinical applications. In this work, a preliminary investigation of the aggregation kinetics and of the final macro- molecular structure of the aggregates is presented. Through static light scattering techniques, the gyration radius R/sub g/ and the fractal dimension D/sub m/ of the growing clusters have been determined. However, while the initial ...

  4. Polar and chemical domain structures of lead scandium tantalate (PST)

    International Nuclear Information System (INIS)

    Peng, J.L.; Bursill, L.A.

    1993-01-01

    The local structure of chemical and polar domains and domain walls is determined directly by atomic resolution high-resolution electron microscopy. Thus the Pb, Ta and Sc atomic positions may be located in the images of very thin crystals. Furthermore the Pb cation displacements away from the ideal perovskite A-site have been measured directly for the first time. Local variations in polarization direction may be mapped directly off the images, provided certain electron optical conditions are met. The results are relevant to recent theories of polar-glass behaviour in relaxor-type complex oxide functional ceramics. 17 refs., 9 figs

  5. Structure based alignment and clustering of proteins (STRALCP)

    Science.gov (United States)

    Zemla, Adam T.; Zhou, Carol E.; Smith, Jason R.; Lam, Marisa W.

    2013-06-18

    Disclosed are computational methods of clustering a set of protein structures based on local and pair-wise global similarity values. Pair-wise local and global similarity values are generated based on pair-wise structural alignments for each protein in the set of protein structures. Initially, the protein structures are clustered based on pair-wise local similarity values. The protein structures are then clustered based on pair-wise global similarity values. For each given cluster both a representative structure and spans of conserved residues are identified. The representative protein structure is used to assign newly-solved protein structures to a group. The spans are used to characterize conservation and assign a "structural footprint" to the cluster.

  6. Clustering of low-valence particles: structure and kinetics.

    Science.gov (United States)

    Markova, Olga; Alberts, Jonathan; Munro, Edwin; Lenne, Pierre-François

    2014-08-01

    We compute the structure and kinetics of two systems of low-valence particles with three or six freely oriented bonds in two dimensions. The structure of clusters formed by trivalent particles is complex with loops and holes, while hexavalent particles self-organize into regular and compact structures. We identify the elementary structures which compose the clusters of trivalent particles. At initial stages of clustering, the clusters of trivalent particles grow with a power-law time dependence. Yet at longer times fusion and fission of clusters equilibrates and clusters form a heterogeneous phase with polydispersed sizes. These results emphasize the role of valence in the kinetics and stability of finite-size clusters.

  7. Theoretical study of structures of Ga5N5 cluster

    International Nuclear Information System (INIS)

    Song Bin; Cao Peilin

    2002-01-01

    The structures and energies of a Ga 5 N 5 cluster have been calculated using a full-potential linear-muffin-tin-orbital (FP-LMTO) method, combined with molecular dynamics technique. Twenty-four structures for a Ga 5 N 5 cluster have been obtained. The most stable structure is a C 1 planar structure with a N 3 subunit. The Ga 5 N 5 clusters show a preference for a N 3 subunit, revealing the same behavior as in the Ga 3 N 3 and Ga 4 N 4 clusters. The existence of strong N-N bonds dominates the structure of a Ga 5 N 5 cluster. Through the calculation of the density of states we found that the most stable structure of Ga 5 N 5 clusters presented semiconductor-like properties

  8. K-nearest uphill clustering in the protein structure space

    KAUST Repository

    Cui, Xuefeng; Gao, Xin

    2016-01-01

    The protein structure classification problem, which is to assign a protein structure to a cluster of similar proteins, is one of the most fundamental problems in the construction and application of the protein structure space. Early manually curated

  9. EISCAT and Cluster observations in the vicinity of the dynamical polar cap boundary

    Directory of Open Access Journals (Sweden)

    A. T. Aikio

    2008-02-01

    Full Text Available The dynamics of the polar cap boundary and auroral oval in the nightside ionosphere are studied during late expansion and recovery of a substorm from the region between Tromsø (66.6° cgmLat and Longyearbyen (75.2° cgmLat on 27 February 2004 by using the coordinated EISCAT incoherent scatter radar, MIRACLE magnetometer and Cluster satellite measurements. During the late substorm expansion/early recovery phase, the polar cap boundary (PCB made zig-zag-type motion with amplitude of 2.5° cgmLat and period of about 30 min near magnetic midnight. We suggest that the poleward motions of the PCB were produced by bursts of enhanced reconnection at the near-Earth neutral line (NENL. The subsequent equatorward motions of the PCB would then represent the recovery of the merging line towards the equilibrium state (Cowley and Lockwood, 1992. The observed bursts of enhanced westward electrojet just equatorward of the polar cap boundary during poleward expansions were produced plausibly by particles accelerated in the vicinity of the neutral line and thus lend evidence to the Cowley-Lockwood paradigm.

    During the substorm recovery phase, the footpoints of the Cluster satellites at a geocentric distance of 4.4 RE mapped in the vicinity of EISCAT measurements. Cluster data indicate that outflow of H+ and O+ ions took place within the plasma sheet boundary layer (PSBL as noted in some earlier studies as well. We show that in this case the PSBL corresponded to a region of enhanced electron temperature in the ionospheric F region. It is suggested that the ion outflow originates from the F region as a result of increased ambipolar diffusion. At higher altitudes, the ions could be further energized by waves, which at Cluster altitudes were observed as BBELF (broad band extra low frequency fluctuations.

    The four-satellite configuration of Cluster revealed a sudden poleward expansion of the PSBL by 2° during

  10. COSMIC MICROWAVE BACKGROUND INDUCED POLARIZATION FROM SINGLE SCATTERING BY CLUSTERS OF GALAXIES AND FILAMENTS

    Energy Technology Data Exchange (ETDEWEB)

    Ramos, Elsa P. R. G.; Da Silva, Antonio J. C. [Centro de Astrofisica, Universidade do Porto, Rua das Estrelas, 4150-762 Porto (Portugal); Liu, Guo-Chin, E-mail: eramos@astro.up.pt [Department of Physics, Tamkang University, Tamsui District, New Taipei City 251, Taiwan (China)

    2012-09-20

    We present light-cone-integrated simulations of the cosmic microwave background (CMB) polarization signal induced by a single scattering in the direction of clusters of galaxies and filaments. We characterize the statistical properties of the induced polarization signals from the presence of the CMB quadrupole component (pqiCMB) and as the result of the transverse motion of ionized gas clouds with respect to the CMB rest frame (p{beta}{sup 2}{sub t}SZ). From adiabatic N-body/hydrodynamic simulations, we generated 28 random sky patches integrated along the light cone, each with about 0.86 deg{sup 2} and angular resolution of 6''. Our simulation method involves a box-stacking scheme that allows to reconstruct the CMB quadrupole component and the gas physical properties along the line of sight. We find that the linear polarization degree in the logarithmic scale of both effects follows approximately a Gaussian distribution and the mean total signal is about 10{sup -8} and 10{sup -10} for the pqiCMB and p{beta}{sup 2}{sub t}SZ effects, respectively. The polarization angle is consistent with a flat distribution in both cases. From the mean distributions of the polarization degree with redshift, the highest peak is found at z {approx_equal} 1 for the induced CMB quadrupole and at z {approx_equal} 0.5 for the kinematic component. Our results suggest that most of the contribution for the total polarization signal arises from z {approx}< 4 for the pqiCMB and z {approx}< 3 for p{beta}{sup 2}{sub t}SZ. The spectral dependency of both integrated signals is strong, increasing with the frequency, especially in the case of the p{beta}{sup 2}{sub t}SZ signal, which increases by a factor of 100 from 30 GHz to 675 GHz. The maxima values found at the highest frequency are about 3 {mu}K and 13 {mu}K for the pqiCMB and p{beta}{sup 2}{sub t}SZ, respectively. The angular power spectra of these effects peak at large multipoles l > 10{sup 4}, being of the order of 10{sup -5} {mu

  11. Implications of the circumpolar genetic structure of polar bears for their conservation in a rapidly warming Arctic.

    Directory of Open Access Journals (Sweden)

    Elizabeth Peacock

    Full Text Available We provide an expansive analysis of polar bear (Ursus maritimus circumpolar genetic variation during the last two decades of decline in their sea-ice habitat. We sought to evaluate whether their genetic diversity and structure have changed over this period of habitat decline, how their current genetic patterns compare with past patterns, and how genetic demography changed with ancient fluctuations in climate. Characterizing their circumpolar genetic structure using microsatellite data, we defined four clusters that largely correspond to current ecological and oceanographic factors: Eastern Polar Basin, Western Polar Basin, Canadian Archipelago and Southern Canada. We document evidence for recent (ca. last 1-3 generations directional gene flow from Southern Canada and the Eastern Polar Basin towards the Canadian Archipelago, an area hypothesized to be a future refugium for polar bears as climate-induced habitat decline continues. Our data provide empirical evidence in support of this hypothesis. The direction of current gene flow differs from earlier patterns of gene flow in the Holocene. From analyses of mitochondrial DNA, the Canadian Archipelago cluster and the Barents Sea subpopulation within the Eastern Polar Basin cluster did not show signals of population expansion, suggesting these areas may have served also as past interglacial refugia. Mismatch analyses of mitochondrial DNA data from polar and the paraphyletic brown bear (U. arctos uncovered offset signals in timing of population expansion between the two species, that are attributed to differential demographic responses to past climate cycling. Mitogenomic structure of polar bears was shallow and developed recently, in contrast to the multiple clades of brown bears. We found no genetic signatures of recent hybridization between the species in our large, circumpolar sample, suggesting that recently observed hybrids represent localized events. Documenting changes in subpopulation

  12. Implications of the circumpolar genetic structure of polar bears for their conservation in a rapidly warming Arctic.

    Science.gov (United States)

    Peacock, Elizabeth; Sonsthagen, Sarah A; Obbard, Martyn E; Boltunov, Andrei; Regehr, Eric V; Ovsyanikov, Nikita; Aars, Jon; Atkinson, Stephen N; Sage, George K; Hope, Andrew G; Zeyl, Eve; Bachmann, Lutz; Ehrich, Dorothee; Scribner, Kim T; Amstrup, Steven C; Belikov, Stanislav; Born, Erik W; Derocher, Andrew E; Stirling, Ian; Taylor, Mitchell K; Wiig, Øystein; Paetkau, David; Talbot, Sandra L

    2015-01-01

    We provide an expansive analysis of polar bear (Ursus maritimus) circumpolar genetic variation during the last two decades of decline in their sea-ice habitat. We sought to evaluate whether their genetic diversity and structure have changed over this period of habitat decline, how their current genetic patterns compare with past patterns, and how genetic demography changed with ancient fluctuations in climate. Characterizing their circumpolar genetic structure using microsatellite data, we defined four clusters that largely correspond to current ecological and oceanographic factors: Eastern Polar Basin, Western Polar Basin, Canadian Archipelago and Southern Canada. We document evidence for recent (ca. last 1-3 generations) directional gene flow from Southern Canada and the Eastern Polar Basin towards the Canadian Archipelago, an area hypothesized to be a future refugium for polar bears as climate-induced habitat decline continues. Our data provide empirical evidence in support of this hypothesis. The direction of current gene flow differs from earlier patterns of gene flow in the Holocene. From analyses of mitochondrial DNA, the Canadian Archipelago cluster and the Barents Sea subpopulation within the Eastern Polar Basin cluster did not show signals of population expansion, suggesting these areas may have served also as past interglacial refugia. Mismatch analyses of mitochondrial DNA data from polar and the paraphyletic brown bear (U. arctos) uncovered offset signals in timing of population expansion between the two species, that are attributed to differential demographic responses to past climate cycling. Mitogenomic structure of polar bears was shallow and developed recently, in contrast to the multiple clades of brown bears. We found no genetic signatures of recent hybridization between the species in our large, circumpolar sample, suggesting that recently observed hybrids represent localized events. Documenting changes in subpopulation connectivity will allow

  13. Implications of the circumpolar genetic structure of polar bears for their conservation in a rapidly warming Arctic

    Science.gov (United States)

    Peacock, Elizabeth; Sonsthagen, Sarah A.; Obbard, Martyn E.; Boltunov, Andrei N.; Regehr, Eric V.; Ovsyanikov, Nikita; Aars, Jon; Atkinson, Stephen N.; Sage, George K.; Hope, Andrew G.; Zeyl, Eve; Bachmann, Lutz; Ehrich, Dorothee; Scribner, Kim T.; Amstrup, Steven C.; Belikov, Stanislav; Born, Erik W.; Derocher, Andrew E.; Stirling, Ian; Taylor, Mitchell K.; Wiig, Øystein; Paetkau, David; Talbot, Sandra L.

    2015-01-01

    We provide an expansive analysis of polar bear (Ursus maritimus) circumpolar genetic variation during the last two decades of decline in their sea-ice habitat. We sought to evaluate whether their genetic diversity and structure have changed over this period of habitat decline, how their current genetic patterns compare with past patterns, and how genetic demography changed with ancient fluctuations in climate. Characterizing their circumpolar genetic structure using microsatellite data, we defined four clusters that largely correspond to current ecological and oceanographic factors: Eastern Polar Basin, Western Polar Basin, Canadian Archipelago and Southern Canada. We document evidence for recent (ca. last 1–3 generations) directional gene flow from Southern Canada and the Eastern Polar Basin towards the Canadian Archipelago, an area hypothesized to be a future refugium for polar bears as climate-induced habitat decline continues. Our data provide empirical evidence in support of this hypothesis. The direction of current gene flow differs from earlier patterns of gene flow in the Holocene. From analyses of mitochondrial DNA, the Canadian Archipelago cluster and the Barents Sea subpopulation within the Eastern Polar Basin cluster did not show signals of population expansion, suggesting these areas may have served also as past interglacial refugia. Mismatch analyses of mitochondrial DNA data from polar and the paraphyletic brown bear (U. arctos) uncovered offset signals in timing of population expansion between the two species, that are attributed to differential demographic responses to past climate cycling. Mitogenomic structure of polar bears was shallow and developed recently, in contrast to the multiple clades of brown bears. We found no genetic signatures of recent hybridization between the species in our large, circumpolar sample, suggesting that recently observed hybrids represent localized events. Documenting changes in subpopulation connectivity will

  14. Geometric and electronic structures of small GaN clusters

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin

    2004-08-02

    The geometric and electronic structures of Ga{sub x}N{sub y} (x+y{<=}8) clusters have been calculated using a full-potential linear-muffin-tin-orbital method, combined with molecular dynamics and simulated annealing techniques. It is found that the structures, binding energies and HOMO-LUMO gaps of these clusters strongly depend on their size and composition. The lowest energy structures of these clusters are obtained, and the trends in the geometries are discussed. The binding energy of the cluster increases as the size of cluster increases. N-rich cluster has larger binding energy than Ga-rich ones. The HOMO-LUMO gaps of these clusters are evaluated.

  15. Voting-based consensus clustering for combining multiple clusterings of chemical structures

    Directory of Open Access Journals (Sweden)

    Saeed Faisal

    2012-12-01

    Full Text Available Abstract Background Although many consensus clustering methods have been successfully used for combining multiple classifiers in many areas such as machine learning, applied statistics, pattern recognition and bioinformatics, few consensus clustering methods have been applied for combining multiple clusterings of chemical structures. It is known that any individual clustering method will not always give the best results for all types of applications. So, in this paper, three voting and graph-based consensus clusterings were used for combining multiple clusterings of chemical structures to enhance the ability of separating biologically active molecules from inactive ones in each cluster. Results The cumulative voting-based aggregation algorithm (CVAA, cluster-based similarity partitioning algorithm (CSPA and hyper-graph partitioning algorithm (HGPA were examined. The F-measure and Quality Partition Index method (QPI were used to evaluate the clusterings and the results were compared to the Ward’s clustering method. The MDL Drug Data Report (MDDR dataset was used for experiments and was represented by two 2D fingerprints, ALOGP and ECFP_4. The performance of voting-based consensus clustering method outperformed the Ward’s method using F-measure and QPI method for both ALOGP and ECFP_4 fingerprints, while the graph-based consensus clustering methods outperformed the Ward’s method only for ALOGP using QPI. The Jaccard and Euclidean distance measures were the methods of choice to generate the ensembles, which give the highest values for both criteria. Conclusions The results of the experiments show that consensus clustering methods can improve the effectiveness of chemical structures clusterings. The cumulative voting-based aggregation algorithm (CVAA was the method of choice among consensus clustering methods.

  16. Diffraction of polarized light on periodic structures

    International Nuclear Information System (INIS)

    Bukanina, V; Divakov, D; Tyutyunnik, A; Hohlov, A

    2012-01-01

    Periodic structures as photonic crystals are widely used in modern laser devices, communication technologies and for creating various beam splitters and filters. Diffraction gratings are applied for creating 3D television sets, DVD and Blu-ray drives and reflective structures (Berkley mirror). It is important to simulate diffraction on such structures to design optical systems with predetermined properties based on photonic crystals and diffraction gratings. Methods of simulating diffraction on periodic structures uses theory of Floquet-Bloch and rigorous coupled-wave analysis (RCWA). Current work is dedicated to analysis of photonic band gaps and simulating diffraction on one-dimensional binary diffraction grating using RCWA. The Maxwell's equations for isotropic media and constitutive relations based on the cgs system were used as a model.

  17. Interpretation of the polarization structure of microwave bursts

    International Nuclear Information System (INIS)

    Kundu, M.R.; Vlahos, L.

    1979-01-01

    High-spatial-resolution (a few seconds of arc) observations of microwave bursts have demonstrated that only the impulsive phase of the burst is polarized; one observes only one polarity in the burst source if it is weak (Alissandrakis and Kundu) and both polarities if it is intense (Enome et al.). These results are interpreted in terms of an asymmetrical bipolar field structure of the loop in which the energetic electrons responsible for the radiation are contained. The role of unequal field strengths at the feet of the loop on the number of electrons trapped and their pitch angle distribution are discussed in a specific model. Computations of the polarized intensity originating from each foot of the loop seem to be consistent with the observations at present available

  18. Structure in the interstellar polarization curve and the nature of the polarizing grains

    International Nuclear Information System (INIS)

    Wolstencroft, R.D.; Smith, R.J.

    1984-01-01

    At this workshop the emphasis is on divining the nature of the interstellar grains by using infrared spectral features as the principal diagnostic. Nevertheless other approaches are also contributing to an understanding of the grains and deserve some attention. This paper describes the structure recently found in the interstellar polarization curve, and discusses its relation to the structure seen in the extinction curve and the nature of the grains producing the spectral features. (author)

  19. Structural domain walls in polar hexagonal manganites

    Science.gov (United States)

    Kumagai, Yu

    2014-03-01

    The domain structure in the multiferroic hexagonal manganites is currently intensely investigated, motivated by the observation of intriguing sixfold topological defects at their meeting points [Choi, T. et al,. Nature Mater. 9, 253 (2010).] and nanoscale electrical conductivity at the domain walls [Wu, W. et al., Phys. Rev. Lett. 108, 077203 (2012).; Meier, D. et al., Nature Mater. 11, 284 (2012).], as well as reports of coupling between ferroelectricity, magnetism and structural antiphase domains [Geng, Y. et al., Nano Lett. 12, 6055 (2012).]. The detailed structure of the domain walls, as well as the origin of such couplings, however, was previously not fully understood. In the present study, we have used first-principles density functional theory to calculate the structure and properties of the low-energy structural domain walls in the hexagonal manganites [Kumagai, Y. and Spaldin, N. A., Nature Commun. 4, 1540 (2013).]. We find that the lowest energy domain walls are atomically sharp, with {210}orientation, explaining the orientation of recently observed stripe domains and suggesting their topological protection [Chae, S. C. et al., Phys. Rev. Lett. 108, 167603 (2012).]. We also explain why ferroelectric domain walls are always simultaneously antiphase walls, propose a mechanism for ferroelectric switching through domain-wall motion, and suggest an atomistic structure for the cores of the sixfold topological defects. This work was supported by ETH Zurich, the European Research Council FP7 Advanced Grants program me (grant number 291151), the JSPS Postdoctoral Fellowships for Research Abroad, and the MEXT Elements Strategy Initiative to Form Core Research Center TIES.

  20. Linearly Polarized IR Spectroscopy Theory and Applications for Structural Analysis

    CERN Document Server

    Kolev, Tsonko

    2011-01-01

    A technique that is useful in the study of pharmaceutical products and biological molecules, polarization IR spectroscopy has undergone continuous development since it first emerged almost 100 years ago. Capturing the state of the science as it exists today, "Linearly Polarized IR Spectroscopy: Theory and Applications for Structural Analysis" demonstrates how the technique can be properly utilized to obtain important information about the structure and spectral properties of oriented compounds. The book starts with the theoretical basis of linear-dichroic infrared (IR-LD) spectroscop

  1. Spin structure of the nucleon and polarization

    International Nuclear Information System (INIS)

    Prescott, C.Y.

    1994-09-01

    Recent experiments at CERN and SLAC have added new knowledge about the spin structure of the proton and the deuteron. A brief historical background is presented, the status of experiments is discussed, and progress in the understanding of the spin of the nucleon in the context of the quark parton model is summarized

  2. Structural and physicochemical properties of polar lipids from thermophilic archaea.

    Science.gov (United States)

    Ulrih, Natasa Poklar; Gmajner, Dejan; Raspor, Peter

    2009-08-01

    The essential general features required for lipid membranes of extremophilic archaea to fulfill biological functions are that they are in the liquid crystalline phase and have extremely low permeability of solutes that is much less temperature sensitive due to a lack of lipid-phase transition and highly branched isoprenoid chains. Many accumulated data indicate that the organism's response to extremely low pH is the opposite of that to high temperature. The high temperature adaptation does not require the tetraether lipids, while the adaptation of thermophiles to acidic environment requires the tetraether polar lipids. The presence of cyclopentane rings and the role of polar heads are not so straightforward regarding the correlations between fluidity and permeability of the lipid membrane. Due to the unique lipid structures and properties of archaeal lipids, they are a valuable resource in the development of novel biotechnological processes. This microreview focuses primarily on structural and physicochemical properties of polar lipids of (hyper)thermophilic archaea.

  3. GPI-anchored proteins are confined in subdiffraction clusters at the apical surface of polarized epithelial cells.

    Science.gov (United States)

    Paladino, Simona; Lebreton, Stéphanie; Lelek, Mickaël; Riccio, Patrizia; De Nicola, Sergio; Zimmer, Christophe; Zurzolo, Chiara

    2017-12-01

    Spatio-temporal compartmentalization of membrane proteins is critical for the regulation of diverse vital functions in eukaryotic cells. It was previously shown that, at the apical surface of polarized MDCK cells, glycosylphosphatidylinositol (GPI)-anchored proteins (GPI-APs) are organized in small cholesterol-independent clusters of single GPI-AP species (homoclusters), which are required for the formation of larger cholesterol-dependent clusters formed by multiple GPI-AP species (heteroclusters). This clustered organization is crucial for the biological activities of GPI-APs; hence, understanding the spatio-temporal properties of their membrane organization is of fundamental importance. Here, by using direct stochastic optical reconstruction microscopy coupled to pair correlation analysis (pc-STORM), we were able to visualize and measure the size of these clusters. Specifically, we show that they are non-randomly distributed and have an average size of 67 nm. We also demonstrated that polarized MDCK and non-polarized CHO cells have similar cluster distribution and size, but different sensitivity to cholesterol depletion. Finally, we derived a model that allowed a quantitative characterization of the cluster organization of GPI-APs at the apical surface of polarized MDCK cells for the first time. Experimental FRET (fluorescence resonance energy transfer)/FLIM (fluorescence-lifetime imaging microscopy) data were correlated to the theoretical predictions of the model. © 2017 The Author(s).

  4. The three-cluster structures in 7Li

    International Nuclear Information System (INIS)

    Beck, R.; Krivec, R.; Mihailovic, M.V.; Kernforschungszentrum Karlsruhe G.m.b.H.

    1981-01-01

    A cluster model for the description of light nuclei is investigated which includes the interplay of three-cluster structures with the two-cluster ones and allows molecule-like vibrations of clusters. It is applied to the nucleus 7 Li in order to study the influence of the trhee-cluster structures of the type ( 4 He- 2 H-n) on the low-lying states previously described by two-cluster structures ( 4 He- 3 H) and ( 6 Li-n). An effective central interaction is used in the calculation. The structure of the nucleus 7 Li is described by the two-cluster configuration ( 4 He- 3 H) and the three-cluster configurations ( 4 He- 2 H(Isub(d))-n), with Isub(d) = 0, 1, and the total spin I = 1/2, 3/2. In the wave function of three-cluster structure the pair of values L 1 = 0, L 2 = 1 only is included. The effective nuclear potential V2 of Volkov is used in the calculation. The energy of the ground state described by a single configuration of the two-cluster structure ( 4 He- 3 H) is lowered by 0.66 MeV when this configuration is coupled to two three-cluster configurations and the molecule-like vibration is allowed through solving the Hill-Wheeler equation. Both mechanism have approximately equal effects. The ground-state energy (-38.14 MeV) is 0.3 MeV lower than in the model which describes the 7 Li by a superposition of two-cluster structures ( 4 He- 3 H) and ( 6 Li-n). (orig./HSI)

  5. Dual polarized receiving steering antenna array for measurement of ultrawideband pulse polarization structure

    Energy Technology Data Exchange (ETDEWEB)

    Balzovsky, E. V.; Buyanov, Yu. I.; Koshelev, V. I., E-mail: koshelev@lhfe.hcei.tsc.ru; Nekrasov, E. S. [Institute of High Current Electronics SB RAS, IHCE SB RAS, Tomsk 634055 (Russian Federation)

    2016-03-15

    To measure simultaneously two orthogonal components of the electromagnetic field of nano- and subnano-second duration, an antenna array has been developed. The antenna elements of the array are the crossed dipoles of dimension 5 × 5 cm. The arms of the dipoles are connected to the active four-pole devices to compensate the frequency response variations of a short dipole in the frequency band ranging from 0.4 to 4 GHz. The dipoles have superimposed phase centers allowing measuring the polarization structure of the field in different directions. The developed antenna array is the linear one containing four elements. The pattern maximum position is controlled by means of the switched ultrawideband true time delay lines. Discrete steering in seven directions in the range from −40° to +40° has been realized. The error at setting the pattern maximum position is less than 4°. The isolation of the polarization exceeds 29 dB in the direction orthogonal to the array axis and in the whole steering range it exceeds 23 dB. Measurement results of the polarization structure of radiated and scattered pulses with different polarization are presented as well.

  6. Equilibrium structure and atomic vibrations of Nin clusters

    Science.gov (United States)

    Borisova, Svetlana D.; Rusina, Galina G.

    2017-12-01

    The equilibrium bond lengths and binding energy, second differences in energy and vibrational frequencies of free clusters Nin (2 ≤ n ≤ 20) were calculated with the use of the interaction potential obtained in the tight-binding approximation (TBA). The results show that the minimum vibration frequency plays a significant role in the evaluation of the dynamic stability of the clusters. A nonmonotonic dependence of the minimum vibration frequency of clusters on their size and the extreme values for the number of atoms in a cluster n = 4, 6, 13, and 19 are demonstrated. This result agrees with the theoretical and experimental data on stable structures of small metallic clusters.

  7. Polar cap arcs from the magnetosphere to the ionosphere: kinetic modelling and observations by Cluster and TIMED

    Directory of Open Access Journals (Sweden)

    R. Maggiolo

    2012-02-01

    Full Text Available On 1 April 2004 the GUVI imager onboard the TIMED spacecraft spots an isolated and elongated polar cap arc. About 20 min later, the Cluster satellites detect an isolated upflowing ion beam above the polar cap. Cluster observations show that the ions are accelerated upward by a quasi-stationary electric field. The field-aligned potential drop is estimated to about 700 V and the upflowing ions are accompanied by a tenuous population of isotropic protons with a temperature of about 500 eV. The magnetic footpoints of the ion outflows observed by Cluster are situated in the prolongation of the polar cap arc observed by TIMED GUVI. The upflowing ion beam and the polar cap arc may be different signatures of the same phenomenon, as suggested by a recent statistical study of polar cap ion beams using Cluster data. We use Cluster observations at high altitude as input to a quasi-stationary magnetosphere-ionosphere (MI coupling model. Using a Knight-type current-voltage relationship and the current continuity at the topside ionosphere, the model computes the energy spectrum of precipitating electrons at the top of the ionosphere corresponding to the generator electric field observed by Cluster. The MI coupling model provides a field-aligned potential drop in agreement with Cluster observations of upflowing ions and a spatial scale of the polar cap arc consistent with the optical observations by TIMED. The computed energy spectrum of the precipitating electrons is used as input to the Trans4 ionospheric transport code. This 1-D model, based on Boltzmann's kinetic formalism, takes into account ionospheric processes such as photoionization and electron/proton precipitation, and computes the optical and UV emissions due to precipitating electrons. The emission rates provided by the Trans4 code are compared to the optical observations by TIMED. They are similar in size and intensity. Data and modelling results are consistent with the scenario of quasi

  8. Quantum cluster algebra structures on quantum nilpotent algebras

    CERN Document Server

    Goodearl, K R

    2017-01-01

    All algebras in a very large, axiomatically defined class of quantum nilpotent algebras are proved to possess quantum cluster algebra structures under mild conditions. Furthermore, it is shown that these quantum cluster algebras always equal the corresponding upper quantum cluster algebras. Previous approaches to these problems for the construction of (quantum) cluster algebra structures on (quantized) coordinate rings arising in Lie theory were done on a case by case basis relying on the combinatorics of each concrete family. The results of the paper have a broad range of applications to these problems, including the construction of quantum cluster algebra structures on quantum unipotent groups and quantum double Bruhat cells (the Berenstein-Zelevinsky conjecture), and treat these problems from a unified perspective. All such applications also establish equality between the constructed quantum cluster algebras and their upper counterparts.

  9. Circumpolar Genetic Structure and Recent Gene Flow of Polar Bears: A Reanalysis.

    Science.gov (United States)

    Malenfant, René M; Davis, Corey S; Cullingham, Catherine I; Coltman, David W

    2016-01-01

    Recently, an extensive study of 2,748 polar bears (Ursus maritimus) from across their circumpolar range was published in PLOS ONE, which used microsatellites and mitochondrial haplotypes to apparently show altered population structure and a dramatic change in directional gene flow towards the Canadian Archipelago-an area believed to be a future refugium for polar bears as their southernmost habitats decline under climate change. Although this study represents a major international collaborative effort and promised to be a baseline for future genetics work, methodological shortcomings and errors of interpretation undermine some of the study's main conclusions. Here, we present a reanalysis of this data in which we address some of these issues, including: (1) highly unbalanced sample sizes and large amounts of systematically missing data; (2) incorrect calculation of FST and of significance levels; (3) misleading estimates of recent gene flow resulting from non-convergence of the program BayesAss. In contrast to the original findings, in our reanalysis we find six genetic clusters of polar bears worldwide: the Hudson Bay Complex, the Western and Eastern Canadian Arctic Archipelago, the Western and Eastern Polar Basin, and-importantly-we reconfirm the presence of a unique and possibly endangered cluster of bears in Norwegian Bay near Canada's expected last sea-ice refugium. Although polar bears' abundance, distribution, and population structure will certainly be negatively affected by ongoing-and increasingly rapid-loss of Arctic sea ice, these genetic data provide no evidence of strong directional gene flow in response to recent climate change.

  10. Circumpolar Genetic Structure and Recent Gene Flow of Polar Bears: A Reanalysis.

    Directory of Open Access Journals (Sweden)

    René M Malenfant

    Full Text Available Recently, an extensive study of 2,748 polar bears (Ursus maritimus from across their circumpolar range was published in PLOS ONE, which used microsatellites and mitochondrial haplotypes to apparently show altered population structure and a dramatic change in directional gene flow towards the Canadian Archipelago-an area believed to be a future refugium for polar bears as their southernmost habitats decline under climate change. Although this study represents a major international collaborative effort and promised to be a baseline for future genetics work, methodological shortcomings and errors of interpretation undermine some of the study's main conclusions. Here, we present a reanalysis of this data in which we address some of these issues, including: (1 highly unbalanced sample sizes and large amounts of systematically missing data; (2 incorrect calculation of FST and of significance levels; (3 misleading estimates of recent gene flow resulting from non-convergence of the program BayesAss. In contrast to the original findings, in our reanalysis we find six genetic clusters of polar bears worldwide: the Hudson Bay Complex, the Western and Eastern Canadian Arctic Archipelago, the Western and Eastern Polar Basin, and-importantly-we reconfirm the presence of a unique and possibly endangered cluster of bears in Norwegian Bay near Canada's expected last sea-ice refugium. Although polar bears' abundance, distribution, and population structure will certainly be negatively affected by ongoing-and increasingly rapid-loss of Arctic sea ice, these genetic data provide no evidence of strong directional gene flow in response to recent climate change.

  11. What can we learn from polarized structure function data?

    CERN Document Server

    Ball, Richard D.; Altarelli, Guido; Forte, Stefano; Ball, Richard D.; Ridolfi, Giovanni; Altarelli, Guido; Forte, Stefano

    1997-04-20

    We summarise the perturbative QCD analysis of the structure function data for g_1 from longitudinally polarized deep inelastic scattering from proton, deuteron and neutron targets, with particular emphasis on testing sum rules, determining helicity fractions, and extracting the strong coupling from both scaling violations and the Bjorken sum rule.

  12. Fragmentation mechanism reflecting the cluster structure of {sup 19}B

    Energy Technology Data Exchange (ETDEWEB)

    Takemoto, H.; Horiuchi, H. [Kyoto Univ., Dept. of Physics, Kyoto (Japan); Ono, A.

    1999-08-01

    Clustering structure of neutron dripline nucleus {sup 19}B which was predicted theoritically is investigated by studying the fragmentation reaction of {sup 19}B. We compare {sup 19}B fragmentation with {sup 13}B fragmentation in {sup 19}B + {sup 14}N and {sup 13}B + {sup 14}N reactions by using antisymmetrized molecular dynamics, where {sup 13}B has no clustering feature in its structure. We find that the cluster structure of the {sup 19}B nucleus is reflected in its fragmentation as the simultaneous production of He and Li isotopes. Furthermore we investigate the dependence of the cluster decay of {sup 19}B on the incident energy, and find that the cluster structure of {sup 19}B in its ground state is more reflected in lower incident-energy reactions. (author)

  13. Unraveling the atomic structure of ultrafine iron clusters

    KAUST Repository

    Wang, Hongtao

    2012-12-18

    Unraveling the atomic structures of ultrafine iron clusters is critical to understanding their size-dependent catalytic effects and electronic properties. Here, we describe the stable close-packed structure of ultrafine Fe clusters for the first time, thanks to the superior properties of graphene, including the monolayer thickness, chemical inertness, mechanical strength, electrical and thermal conductivity. These clusters prefer to take regular planar shapes with morphology changes by local atomic shuffling, as suggested by the early hypothesis of solid-solid transformation. Our observations differ from observations from earlier experimental study and theoretical model, such as icosahedron, decahedron or cuboctahedron. No interaction was observed between Fe atoms or clusters and pristine graphene. However, preferential carving, as observed by other research groups, can be realized only when Fe clusters are embedded in graphene. The techniques introduced here will be of use in investigations of other clusters or even single atoms or molecules.

  14. Coexistence of Cluster Structure and Mean-field-type Structure in Medium-weight Nuclei

    International Nuclear Information System (INIS)

    Taniguchi, Yasutaka; Horiuchi, Hisashi; Kimura, Masaaki

    2006-01-01

    We have studied the coexistence of cluster structure and mean-field-type structure in 20Ne and 40Ca using Antisymmetrized Molecular Dynamics (AMD) + Generator Coordinate Method (GCM). By energy variation with new constraint for clustering, we calculate cluster structure wave function. Superposing cluster structure wave functions and mean-field-type structure wave function, we found that 8Be-12C, α-36Ar and 12C-28Si cluster structure are important components of K π = 0 3 + band of 20Ne, that of normal deformed band of 40Ca and that of super deformed band of 40Ca, respectively

  15. The clustered nucleus-cluster structures in stable and unstable nuclei

    International Nuclear Information System (INIS)

    Freer, Martin

    2007-01-01

    The subject of clustering has a lineage which runs throughout the history of nuclear physics. Its attraction is the simplification of the often uncorrelated behaviour of independent particles to organized and coherent quasi-crystalline structures. In this review the ideas behind the development of clustering in light nuclei are investigated, mostly from the stand-point of the harmonic oscillator framework. This allows a unifying description of alpha-conjugate and neutron-rich nuclei, alike. More sophisticated models of clusters are explored, such as antisymmetrized molecular dynamics. A number of contemporary topics in clustering are touched upon; the 3α-cluster state in 12 C, nuclear molecules and clustering at the drip-line. Finally, an understanding of the 12 C+ 12 C resonances in 24 Mg, within the framework of the theoretical ideas developed in the review, is presented

  16. One-way quantum computation via manipulation of polarization and momentum qubits in two-photon cluster states

    International Nuclear Information System (INIS)

    Vallone, G; Pomarico, E; De Martini, F; Mataloni, P

    2008-01-01

    Four-qubit cluster states of two photons entangled in polarization and linear momentum have been used to realize a complete set of single qubit rotations and the C-NOT gate for equatorial qubits with high values of fidelity. By the computational equivalence of the two degrees of freedom our result demonstrate the suitability of two photon cluster states for rapid and efficient one-way quantum computing

  17. Structure and Spectrum of Dust Coulomb Clusters

    International Nuclear Information System (INIS)

    Cheung, F.M.H.; Ford, C.; Barkby, S.; Samarian, A.A.; Vladimirov, S.V.

    2005-01-01

    In our study, the dynamics of Coulomb cluster systems were simulated for different number of particles. The spectra of energy states of dust Coulomb clusters corresponding to various packing sequences were obtained. The broadening of the spectrum due to inter-ring twist was discovered. It was found that the inter-ring twist will lead to a change in the energy spectrum of Coulomb cluster. This change was accompanied by a distortion of stable shells such that particles are able to compensate for any additional Coulomb energy (owing to the inter-ring twist) by further reducing their radial distance as much as possible. The overall effect is a change in the shape of the outer-shell from circular to elliptical

  18. Local magnetic structure determination using polarized neutron holography

    International Nuclear Information System (INIS)

    Szakál, Alex; Markó, Márton; Cser, László

    2015-01-01

    A unique and important property of the neutron is that it possesses magnetic moment. This property is widely used for determination of magnetic structure of crystalline samples observing the magnetic components of the diffraction peaks. Investigations of diffraction patterns give information only about the averaged structure of a crystal but for discovering of local spin arrangement around a specific (e.g., impurity) nucleus remains still a challenging problem. Neutron holography is a useful tool to investigate the local structure around a specific nucleus embedded in a crystal lattice. The method has been successfully applied experimentally in several cases using non-magnetic short range interaction of the neutron and the nucleus. A mathematical model of the hologram using interaction between magnetic moment of the atom and the neutron spin for polarized neutron holography is provided. Validity of a polarized neutron holographic experiment is demonstrated by applying the proposed method on model systems

  19. The energetics and structure of nickel clusters: Size dependence

    International Nuclear Information System (INIS)

    Cleveland, C.L.; Landman, U.

    1991-01-01

    The energetics of nickel clusters over a broad size range are explored within the context of the many-body potentials obtained via the embedded atom method. Unconstrained local minimum energy configurations are found for single crystal clusters consisting of various truncations of the cube or octahedron, with and without (110) faces, as well as some monotwinnings of these. We also examine multitwinned structures such as icosahedra and various truncations of the decahedron, such as those of Ino and Marks. These clusters range in size from 142 to over 5000 atoms. As in most such previous studies, such as those on Lennard-Jones systems, we find that icosahedral clusters are favored for the smallest cluster sizes and that Marks' decahedra are favored for intermediate sizes (all our atomic systems larger than about 2300 atoms). Of course very large clusters will be single crystal face-centered-cubic (fcc) polyhedra: the onset of optimally stable single-crystal nickel clusters is estimated to occur at 17 000 atoms. We find, via comparisons to results obtained via atomistic calculations, that simple macroscopic expressions using accurate surface, strain, and twinning energies can usefully predict energy differences between different structures even for clusters of much smaller size than expected. These expressions can be used to assess the relative energetic merits of various structural motifs and their dependence on cluster size

  20. Analyzing power of AGATA triple clusters for gamma-ray linear polarization

    Energy Technology Data Exchange (ETDEWEB)

    Bizzeti, P.G.; Sona, P.; Melon, B.; Bizzeti-Sona, A.M.; Perego, A. [Universita di Firenze, Dipartimento di Fisica, Firenze (Italy); INFN, Firenze (Italy); Michelagnoli, C.; Lunardi, S.; Mengoni, D.; Recchia, F. [INFN, Padova (Italy); Universita di Padova, Dipartimento di Fisica, Padova (Italy); Bazzacco, D.; Farnea, E.; Menegazzo, R.; Ur, C.A. [INFN, Padova (Italy); De Angelis, G.; Gottardo, A.; Napoli, D.R.; Sahin, E.; Valiente-Dobon, J.J. [Laboratori Nazionali di Legnaro, INFN, Padova (Italy); Gadea, A. [University of Valencia, IFIC, CSIC, Valencia (Spain); Nannini, A. [INFN, Firenze (Italy)

    2015-04-01

    We have investigated the ability of AGATA triple clusters to measure the linear polarization of gamma rays, exploiting the azimuthal-angle dependence of the Compton scattering differential cross section. To this aim, partially polarized gamma rays have been produced by Coulomb excitation of the first excited state of {sup 104}Pd and {sup 108}Pd, which decay to the ground state by emission of gamma rays of 555.8 keV and 433.9 keV, respectively. Pulse-shape analysis and gamma-ray tracking techniques have been used to determine the position and time sequence of the interaction points inside the germanium crystals. Anisotropies in the detection efficiency have been taken into account using 661.6 keV gammas from a {sup 137}Cs radioactive source. We obtain an average analyzing power of 0.451(34) at 433.9 keV and 0.484(24) at 555.8 keV. (orig.)

  1. Structure and properties of small sodium clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2002-01-01

    and the results of other theoretical work. We have systematically calculated the optimized geometries of neutral and singly charged sodium clusters having up to 20 atoms, their multipole moments (dipole and quadrupole), static polarizabilities, binding energies per atom, ionization potentials, and frequencies...

  2. Ligand-protected gold clusters: the structure, synthesis and applications

    International Nuclear Information System (INIS)

    Pichugina, D A; Kuz'menko, N E; Shestakov, A F

    2015-01-01

    Modern concepts of the structure and properties of atomic gold clusters protected by thiolate, selenolate, phosphine and phenylacetylene ligands are analyzed. Within the framework of the superatom theory, the 'divide and protect' approach and the structure rule, the stability and composition of a cluster are determined by the structure of the cluster core, the type of ligands and the total number of valence electrons. Methods of selective synthesis of gold clusters in solution and on the surface of inorganic composites based, in particular, on the reaction of Au n with RS, RSe, PhC≡C, Hal ligands or functional groups of proteins, on stabilization of clusters in cavities of the α-, β and γ-cyclodextrin molecules (Au 15 and Au 25 ) and on anchorage to a support surface (Au 25 /SiO 2 , Au 20 /C, Au 10 /FeO x ) are reviewed. Problems in this field are also discussed. Among the methods for cluster structure prediction, particular attention is given to the theoretical approaches based on the density functional theory (DFT). The structures of a number of synthesized clusters are described using the results obtained by X-ray diffraction analysis and DFT calculations. A possible mechanism of formation of the SR(AuSR) n 'staple' units in the cluster shell is proposed. The structure and properties of bimetallic clusters M x Au n L m (M=Pd, Pt, Ag, Cu) are discussed. The Pd or Pt atom is located at the centre of the cluster, whereas Ag and Cu atoms form bimetallic compounds in which the heteroatom is located on the surface of the cluster core or in the 'staple' units. The optical properties, fluorescence and luminescence of ligand-protected gold clusters originate from the quantum effects of the Au atoms in the cluster core and in the oligomeric SR(AuSR) x units in the cluster shell. Homogeneous and heterogeneous reactions catalyzed by atomic gold clusters are discussed in the context of the reaction mechanism and the nature of the active

  3. Ligand-protected gold clusters: the structure, synthesis and applications

    Science.gov (United States)

    Pichugina, D. A.; Kuz'menko, N. E.; Shestakov, A. F.

    2015-11-01

    Modern concepts of the structure and properties of atomic gold clusters protected by thiolate, selenolate, phosphine and phenylacetylene ligands are analyzed. Within the framework of the superatom theory, the 'divide and protect' approach and the structure rule, the stability and composition of a cluster are determined by the structure of the cluster core, the type of ligands and the total number of valence electrons. Methods of selective synthesis of gold clusters in solution and on the surface of inorganic composites based, in particular, on the reaction of Aun with RS, RSe, PhC≡C, Hal ligands or functional groups of proteins, on stabilization of clusters in cavities of the α-, β and γ-cyclodextrin molecules (Au15 and Au25) and on anchorage to a support surface (Au25/SiO2, Au20/C, Au10/FeOx) are reviewed. Problems in this field are also discussed. Among the methods for cluster structure prediction, particular attention is given to the theoretical approaches based on the density functional theory (DFT). The structures of a number of synthesized clusters are described using the results obtained by X-ray diffraction analysis and DFT calculations. A possible mechanism of formation of the SR(AuSR)n 'staple' units in the cluster shell is proposed. The structure and properties of bimetallic clusters MxAunLm (M=Pd, Pt, Ag, Cu) are discussed. The Pd or Pt atom is located at the centre of the cluster, whereas Ag and Cu atoms form bimetallic compounds in which the heteroatom is located on the surface of the cluster core or in the 'staple' units. The optical properties, fluorescence and luminescence of ligand-protected gold clusters originate from the quantum effects of the Au atoms in the cluster core and in the oligomeric SR(AuSR)x units in the cluster shell. Homogeneous and heterogeneous reactions catalyzed by atomic gold clusters are discussed in the context of the reaction mechanism and the nature of the active sites. The bibliography includes 345 references.

  4. Generation of Elliptically Polarized Terahertz Waves from Antiferromagnetic Sandwiched Structure.

    Science.gov (United States)

    Zhou, Sheng; Zhang, Qiang; Fu, Shu-Fang; Wang, Xuan-Zhang; Song, Yu-Ling; Wang, Xiang-Guang; Qu, Xiu-Rong

    2018-04-01

    The generation of elliptically polarized electromagnetic wave of an antiferromagnetic (AF)/dielectric sandwiched structure in the terahertz range is studied. The frequency and external magnetic field can change the AF optical response, resulting in the generation of elliptical polarization. An especially useful geometry with high levels of the generation of elliptical polarization is found in the case where an incident electromagnetic wave perpendicularly illuminates the sandwiched structure, the AF anisotropy axis is vertical to the wave-vector and the external magnetic field is pointed along the wave-vector. In numerical calculations, the AF layer is FeF2 and the dielectric layers are ZnF2. Although the effect originates from the AF layer, it can be also influenced by the sandwiched structure. We found that the ZnF2/FeF2/ZnF2 structure possesses optimal rotation of the principal axis and ellipticity, which can reach up to about thrice that of a single FeF2 layer.

  5. Investigation of the near-surface structures of polar InN films by chemical-state-discriminated hard X-ray photoelectron diffraction

    International Nuclear Information System (INIS)

    Yang, A. L.; Yamashita, Y.; Kobata, M.; Yoshikawa, H.; Sakata, O.; Kobayashi, K.; Matsushita, T.; Píš, I.; Imura, M.; Yamaguchi, T.; Nanishi, Y.

    2013-01-01

    Near-surface structures of polar InN films were investigated by laboratory-based hard X-ray photoelectron diffraction (HXPD) with chemical-state-discrimination. HXPD patterns from In 3d 5/2 and N 1s core levels of the In-polar and N-polar InN films were different from each other and compared with the simulation results using a multiple-scattering cluster model. It was found that the near-surface structure of the In-polar InN film was close to the ideal wurtzite structure. On the other hand, on the N-polar InN film, defects-rich surface was formed. In addition, the existence of the In-polar domains was observed in the HXPD patterns.

  6. Cluster structure of 20Ne and 40Ca

    International Nuclear Information System (INIS)

    Taniguchi, Yasutaka

    2004-01-01

    A d-constraint for calculating the wave functions of various kinds of configurations of cluster structure and optimizing the inside wave functions of the cluster was developed. The wave functions of various kinds of cluster structures were calculated by constraining and energy variation of the antisymmetrized molecular dynamics wave functions. The cluster structure of nucleus was reproduced by linear combination of the above wave functions by the generator coordinate method. By superposition of both wave functions calculated using d-constraint and β-constraint, K π =O 3 + rotation band of 20 Ne was reproduced. The excitation energies of 20 Ne were calculated. The result of calculation energies of α- 36 Ar structure of 40 Ca are higher values than expected them. Framework, AMD wave function, constraint, calculation results and discussions are stated. (S.Y.)

  7. Convection flow structure in the central polar cap

    Science.gov (United States)

    Bristow, W. A.

    2017-12-01

    A previous study of spatially averaged flow velocity in the central polar cap [Bristow et al., 2015] observed under steady IMF conditions found that it was extremely rare for the average to exceed 850 m/s (less than 0.2 % of the time). Anecdotally, however it is not uncommon to observe line-of-sight velocities in excess of 100 m/s in the McMurdo radar field of view directly over the magnetic pole. This discrepancy motivated this study, which examines the conditions under which high-velocity flows are observed at latitudes greater than 80° magnetic latitude. It was found that highly structured flows are common in the central polar cap, which leads to the flow within regions to have significant deviation from the average. In addition, the high-speed flow regions are usually directed away from the earth-sun line. No specific set of driving conditions was identified to be associated with high-speed flows. The study did conclude that 1)Polar cap velocities are generally highly structured. 2)Flow patterns typically illustrate narrow channels, vortical flow regions, and propagating features. 3) Persistent waves are a regular occurrence. 3)Features are observed to propagate from day side to night side, and from night side to day side.. 4)Convection often exhibits significant difference between the two hemispheres. And 5)About 10% of the time the velocity somewhere in the cap exceeds 1 Km/s The presentation will conclude with a discussion of the physical reasons for the flow structure. Bristow, W. A., E. Amata, J. Spaleta, and M. F. Marcucci (2015), Observations of the relationship between ionospheric central polar cap and dayside throat convection velocities, and solar wind/IMF driving, J. Geophys. Res. Space Physics, 120, doi:10.1002/2015JA021199.

  8. Clustering coefficient and community structure of bipartite networks

    Science.gov (United States)

    Zhang, Peng; Wang, Jinliang; Li, Xiaojia; Li, Menghui; Di, Zengru; Fan, Ying

    2008-12-01

    Many real-world networks display natural bipartite structure, where the basic cycle is a square. In this paper, with the similar consideration of standard clustering coefficient in binary networks, a definition of the clustering coefficient for bipartite networks based on the fraction of squares is proposed. In order to detect community structures in bipartite networks, two different edge clustering coefficients LC4 and LC3 of bipartite networks are defined, which are based on squares and triples respectively. With the algorithm of cutting the edge with the least clustering coefficient, communities in artificial and real world networks are identified. The results reveal that investigating bipartite networks based on the original structure can show the detailed properties that is helpful to get deep understanding about the networks.

  9. Dynamics of cluster structures in a financial market network

    Science.gov (United States)

    Kocheturov, Anton; Batsyn, Mikhail; Pardalos, Panos M.

    2014-11-01

    In the course of recent fifteen years the network analysis has become a powerful tool for studying financial markets. In this work we analyze stock markets of the USA and Sweden. We study cluster structures of a market network constructed from a correlation matrix of returns of the stocks traded in each of these markets. Such cluster structures are obtained by means of the P-Median Problem (PMP) whose objective is to maximize the total correlation between a set of stocks called medians of size p and other stocks. Every cluster structure is an undirected disconnected weighted graph in which every connected component (cluster) is a star, or a tree with one central node (called a median) and several leaf nodes connected with the median by weighted edges. Our main observation is that in non-crisis periods of time cluster structures change more chaotically, while during crises they show more stable behavior and fewer changes. Thus an increasing stability of a market graph cluster structure obtained via the PMP could be used as an indicator of a coming crisis.

  10. Effects of laser-polarization and wiggler magnetic fields on electron acceleration in laser-cluster interaction

    Science.gov (United States)

    Singh Ghotra, Harjit; Kant, Niti

    2018-06-01

    We examine the electron dynamics during laser-cluster interaction. In addition to the electrostatic field of an individual cluster and laser field, we consider an external transverse wiggler magnetic field, which plays a pivotal role in enhancing the electron acceleration. Single-particle simulation has been presented with a short pulse linearly polarized as well as circularly polarized laser pulses for electron acceleration in a cluster. The persisting Coulomb field allows the electron to absorb energy from the laser field. The stochastically heated electron finds a weak electric field at the edge of the cluster from where it is ejected. The wiggler magnetic field connects the regions of the stochastically heated, ejected electron from the cluster and high energy gain by the electron from the laser field outside the cluster. This increases the field strength and hence supports the electron to meet the phase of the laser field for enhanced acceleration. A long duration resonance appears with an optimized magnetic wiggler field of about 3.4 kG. Hence, the relativistic energy gain by the electron is enhanced up to a few 100 MeV with an intense short pulse laser with an intensity of about 1019 W cm‑2 in the presence of a wiggler magnetic field.

  11. On the structure and stability of Arn and Arn+ clusters at finite temperature

    International Nuclear Information System (INIS)

    Schulte, J.

    1991-01-01

    For Ar 2-29 and Ar 2-29 + clusters at 20 K in the polarization model presented here the electrodynamical dipole-dipole many-body problem is solved selfconsistently with the Monte-Carlo method (MC) at 20 K, i.e. the instantaneous dipole-dipole interaction is solved to infinite perturbation order and in cluster expansion to the order of the cluster size. The long range many-body dipole-dipole interaction is coupled to exchange interaction by a modified effective dipole polarizability. This model will be compared to the dimer model and classical MC simulation of Ar n . The resulting different magic numbers in the binding energies are discussed in this connection with different experimental techniques of cluster ionization. By the mean square cluster diameter a shape parameter is introduced and it is found that with this parameter structural form transition in cluster growth can be resolved, and surprinsingly do not correlate with the magic numbers. (orig.)

  12. Using satellite telemetry to define spatial population structure in polar bears in the Norwegian and western Russian Arctic

    Science.gov (United States)

    Mauritzen, Mette; Derocher, Andrew E.; Wiig, Øystein; Belikov, Stanislav; Boltunov, Andrei N.; Garner, Gerald W.

    2002-01-01

    1. Animal populations, defined by geographical areas within a species’ distribution where population dynamics are largely regulated by births and deaths rather than by migration from surrounding areas, may be the correct unit for wildlife management. However, in heterogeneous landscapes varying habitat quality may yield subpopulations with distinct patterns in resource use and demography significant to the dynamics of populations.2. To define the spatial population structure of polar bears Ursus maritimus in the Norwegian and western Russian Arctic, and to assess the existence of a shared population between the two countries, we analysed satellite telemetry data obtained from 105 female polar bears over 12 years.3. Using both cluster analyses and home-range estimation methods, we identified five population units inhabiting areas with different sea-ice characteristics and prey availability.4. The continuous distribution of polar bear positions indicated that the different subpopulations formed one continuous polar bear population in the Norwegian and western Russian Arctic. Hence, Norway and Russia have a shared management responsibility.5. The spatial population structure identified will provide a guide for evaluating geographical patterns in polar bear ecology, the dynamics of polar bear–seal relationships and the effects of habitat alteration due to climate change. The work illustrates the importance of defining population borders and subpopulation structure in understanding the dynamics and management of larger animals.

  13. Structures of 38-atom gold-platinum nanoalloy clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ong, Yee Pin; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    2015-04-24

    Bimetallic nanoclusters, such as gold-platinum nanoclusters, are nanomaterials promising wide range of applications. We perform a numerical study of 38-atom gold-platinum nanoalloy clusters, Au{sub n}Pt{sub 38−n} (0 ≤ n ≤ 38), to elucidate the geometrical structures of these clusters. The lowest-energy structures of these bimetallic nanoclusters at the semi-empirical level are obtained via a global-minimum search algorithm known as parallel tempering multi-canonical basin hopping plus genetic algorithm (PTMBHGA), in which empirical Gupta many-body potential is used to describe the inter-atomic interactions among the constituent atoms. The structures of gold-platinum nanoalloy clusters are predicted to be core-shell segregated nanoclusters. Gold atoms are observed to preferentially occupy the surface of the clusters, while platinum atoms tend to occupy the core due to the slightly smaller atomic radius of platinum as compared to gold’s. The evolution of the geometrical structure of 38-atom Au-Pt clusters displays striking similarity with that of 38-atom Au-Cu nanoalloy clusters as reported in the literature.

  14. Structure and stability of small H clusters on graphene

    DEFF Research Database (Denmark)

    Sljivancanin, Zeljko; Andersen, Mie; Hammer, Bjørk

    2011-01-01

    The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of density functional theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically, with the clusters having either all H atoms on one side of the graphene sheet (cis......-clusters) or having the H atoms on both sides in an alternating manner (trans-clusters). The most stable cis-clusters found have H atoms in ortho- and para-positions with respect to each other (two H’s on neighboring or diagonally opposite carbon positions within one carbon hexagon), while the most stable trans......-clusters found have H atoms in ortho-trans-positions with respect to each other (two H’s on neighboring carbon positions, but on opposite sides of the graphene). Very stable trans-clusters with 13–22 H atoms were identified by optimizing the number of H atoms in ortho-trans-positions and thereby the number...

  15. α clustering with a hollow structure: Geometrical structure of α clusters from platonic solids to fullerene shape

    Science.gov (United States)

    Tohsaki, Akihiro; Itagaki, Naoyuki

    2018-01-01

    We study α -cluster structure based on the geometric configurations with a microscopic framework, which takes full account of the Pauli principle, and which also employs an effective internucleon force including finite-range three-body terms suitable for microscopic α -cluster models. Here, special attention is focused upon the α clustering with a hollow structure; all the α clusters are put on the surface of a sphere. All the platonic solids (five regular polyhedra) and the fullerene-shaped polyhedron coming from icosahedral structure are considered. Furthermore, two configurations with dual polyhedra, hexahedron-octahedron and dodecahedron-icosahedron, are also scrutinized. When approaching each other from large distances with these symmetries, α clusters create certain local energy pockets. As a consequence, we insist on the possible existence of α clustering with a geometric shape and hollow structure, which is favored from Coulomb energy point of view. Especially, two configurations, that is, dual polyhedra of dodecahedron-icosahedron and fullerene, have a prominent hollow structure compared with the other six configurations.

  16. Flocculent and grand design spiral arm structure in cluster galaxies

    International Nuclear Information System (INIS)

    Elmegreen, D.M.

    1982-01-01

    A total of 829 spiral galaxies in 22 clusters having redshifts between z = 0.02 and 0.06 were classified according to the appearance of their spiral arm structures. The fraction of galaxies that have a grand design spiral structure was found to be higher among barred galaxies than among non-barred galaxies (at z = 0.02, 95 per cent of strongly barred galaxies have a grand design, compared with 67 per cent of non-barred or weakly barred galaxies). Cluster galaxies and distant non-cluster galaxies have the same fraction of grand design galaxies when resolution effects are considered. The grand design fraction among cluster galaxies is also similar to the fraction observed among nearby galaxies in binary systems and in groups. (author)

  17. The structure of rotational bands in alpha-cluster nuclei

    Directory of Open Access Journals (Sweden)

    Bijker Roelof

    2015-01-01

    Full Text Available In this contribution, I discuss an algebraic treatment of alpha-cluster nuclei based on the introduction of a spectrum generating algebra for the relative motion of the alpha-clusters. Particular attention is paid to the discrete symmetry of the geometric arrangement of the α-particles, and the consequences for the structure of the rotational bands in the 12C and 16O nuclei.

  18. Structural properties of silicon clusters: An empirical potential study

    International Nuclear Information System (INIS)

    Gong, X.G.; Zheng, Q.Q.; He Yizhen

    1993-09-01

    By using our newly proposed empirical interatomic potential for silicon, the structure and some dynamical properties of silicon cluster Si n (10 ≤ n ≤ 24) have been studied. It is found that the obtained results are close to those from ab-initio methods. From present results, we can gain a new insight into the understanding of the experimental data on the Si n clusters. (author). 20 refs, 6 figs

  19. Evolution of the electronic and ionic structure of Mg clusters with increase in cluster size

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Solov'yov, Ilia; Solov'yov, Andrey V.

    2003-01-01

    The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post–Hartree-Fock many-body perturbation theory accounting for all electrons in the system....... We have investigated the appearance of the elements of the hcp structure and metallic evolution of the magnesium clusters, as well as the stability of linear chains and rings of magnesium atoms. The results obtained are compared with the available experimental data and the results of other...

  20. Agglomerative concentric hypersphere clustering applied to structural damage detection

    Science.gov (United States)

    Silva, Moisés; Santos, Adam; Santos, Reginaldo; Figueiredo, Eloi; Sales, Claudomiro; Costa, João C. W. A.

    2017-08-01

    The present paper proposes a novel cluster-based method, named as agglomerative concentric hypersphere (ACH), to detect structural damage in engineering structures. Continuous structural monitoring systems often require unsupervised approaches to automatically infer the health condition of a structure. However, when a structure is under linear and nonlinear effects caused by environmental and operational variability, data normalization procedures are also required to overcome these effects. The proposed approach aims, through a straightforward clustering procedure, to discover automatically the optimal number of clusters, representing the main state conditions of a structural system. Three initialization procedures are introduced to evaluate the impact of deterministic and stochastic initializations on the performance of this approach. The ACH is compared to state-of-the-art approaches, based on Gaussian mixture models and Mahalanobis squared distance, on standard data sets from a post-tensioned bridge located in Switzerland: the Z-24 Bridge. The proposed approach demonstrates more efficiency in modeling the normal condition of the structure and its corresponding main clusters. Furthermore, it reveals a better classification performance than the alternative ones in terms of false-positive and false-negative indications of damage, demonstrating a promising applicability in real-world structural health monitoring scenarios.

  1. Structure and stability of spiro-cyclic water clusters

    Indian Academy of Sciences (India)

    Administrator

    Abstract. The structure and stability of spiro-cyclic water clusters containing up to 32 water molecules have been ... due to its importance in various real life systems. 1–8. High level ... It is well-known from the crystal structure data- base that the ...

  2. Pinpointing chiral structures with front-back polarized neutron reflectometry.

    Science.gov (United States)

    O'Donovan, K V; Borchers, J A; Majkrzak, C F; Hellwig, O; Fullerton, E E

    2002-02-11

    A new development in spin-polarized neutron reflectometry enables us to more fully characterize the nucleation and growth of buried domain walls in layered magnetic materials. We applied this technique to a thin-film exchange-spring magnet. After first measuring the reflectivity with the neutrons striking the front, we measure with the neutrons striking the back. Simultaneous fits are sensitive to the presence of spiral spin structures. The technique reveals previously unresolved features of field-dependent domain walls in exchange-spring systems and has sufficient generality to apply to a variety of magnetic systems.

  3. Polar semiconductor heterojunction structure energy band diagram considerations

    International Nuclear Information System (INIS)

    Lin, Shuxun; Wen, Cheng P.; Wang, Maojun; Hao, Yilong

    2016-01-01

    The unique nature of built-in electric field induced positive/negative charge pairs of polar semiconductor heterojunction structure has led to a more realistic device model for hexagonal III-nitride HEMT. In this modeling approach, the distribution of charge carriers is dictated by the electrostatic potential profile instead of Femi statistics. The proposed device model is found suitable to explain peculiar properties of GaN HEMT structures, including: (1) Discrepancy in measured conventional linear transmission line model (LTLM) sheet resistance and contactless sheet resistance of GaN HEMT with thin barrier layer. (2) Below bandgap radiation from forward biased Nickel Schottky barrier diode on GaN HEMT structure. (3) GaN HEMT barrier layer doping has negligible effect on transistor channel sheet charge density.

  4. Polar semiconductor heterojunction structure energy band diagram considerations

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Shuxun; Wen, Cheng P., E-mail: cpwen@ieee.org; Wang, Maojun; Hao, Yilong [Institute of Microelectronics, Peking University, Beijing (China)

    2016-03-28

    The unique nature of built-in electric field induced positive/negative charge pairs of polar semiconductor heterojunction structure has led to a more realistic device model for hexagonal III-nitride HEMT. In this modeling approach, the distribution of charge carriers is dictated by the electrostatic potential profile instead of Femi statistics. The proposed device model is found suitable to explain peculiar properties of GaN HEMT structures, including: (1) Discrepancy in measured conventional linear transmission line model (LTLM) sheet resistance and contactless sheet resistance of GaN HEMT with thin barrier layer. (2) Below bandgap radiation from forward biased Nickel Schottky barrier diode on GaN HEMT structure. (3) GaN HEMT barrier layer doping has negligible effect on transistor channel sheet charge density.

  5. Unbiased structural search of small copper clusters within DFT

    International Nuclear Information System (INIS)

    Cogollo-Olivo, Beatriz H.; Seriani, Nicola; Montoya, Javier A.

    2015-01-01

    Highlights: • We have been able to identify novel metastable structures for small Cu clusters. • We have shown that a linear structure reported for Cu_3 is actually a local maximum. • Some of the structures reported in literature are actually unstable within DFT. • Some of the isomer structures found shows the limits of educated guesses. - Abstract: The atomic structure of small Cu clusters with 3–6 atoms has been investigated by density functional theory and random search algorithm. New metastable structures have been found that lie merely tens of meV/atom above the corresponding ground state, and could therefore be present at thermodynamic equilibrium at room temperature or slightly above. Moreover, we show that the previously proposed linear configuration for Cu_3 is in fact a local maximum of the energy. Finally, we argue that the random search algorithm also provides qualitative information about the attraction basin of each structure in the energy landscape.

  6. a Probabilistic Embedding Clustering Method for Urban Structure Detection

    Science.gov (United States)

    Lin, X.; Li, H.; Zhang, Y.; Gao, L.; Zhao, L.; Deng, M.

    2017-09-01

    Urban structure detection is a basic task in urban geography. Clustering is a core technology to detect the patterns of urban spatial structure, urban functional region, and so on. In big data era, diverse urban sensing datasets recording information like human behaviour and human social activity, suffer from complexity in high dimension and high noise. And unfortunately, the state-of-the-art clustering methods does not handle the problem with high dimension and high noise issues concurrently. In this paper, a probabilistic embedding clustering method is proposed. Firstly, we come up with a Probabilistic Embedding Model (PEM) to find latent features from high dimensional urban sensing data by "learning" via probabilistic model. By latent features, we could catch essential features hidden in high dimensional data known as patterns; with the probabilistic model, we can also reduce uncertainty caused by high noise. Secondly, through tuning the parameters, our model could discover two kinds of urban structure, the homophily and structural equivalence, which means communities with intensive interaction or in the same roles in urban structure. We evaluated the performance of our model by conducting experiments on real-world data and experiments with real data in Shanghai (China) proved that our method could discover two kinds of urban structure, the homophily and structural equivalence, which means clustering community with intensive interaction or under the same roles in urban space.

  7. Coexistence of cluster structure and superdeformation in 44Ti

    International Nuclear Information System (INIS)

    Kimura, Masaaki; Horiuchi, Hisashi

    2006-01-01

    The nucleus 44 Ti has low-lying levels of various kinds of mutually very different nuclear structure displaying the richness of the nuclear many-body dynamics. It is shown that the deformed-basis antisymmetrized molecular dynamics by the use of the Gogny D1S force reproduces successfully and unifiedly two types of coexistence phenomena in 44 Ti. Namely, on one hand, the coexistence of the mean-field structure and the cluster structure is confirmed by verifying the normally deformed structure of the K π =3 1 - band with a 1-particle-1-hole intrinsic configuration and the α+Ca40 cluster structure of the K π =0 2 - band. The mixed character of the mean-field-like structure and the α+Ca40 cluster structure of the ground band is also shown. On the other hand, the coexistence of the normal deformed mean-field and the superdeformed mean-field is confirmed by verifying the triaxial superdeformation of the K π =0 2 + band and the K π =2 1 + band which has a 4-particle-4-hole intrinsic configuration. Good reproduction of the experimental data is shown for many kinds of quantities including the energy spectra, electric transition rates, alpha spectroscopic factors. Preliminary discussions are given on the existence of hyperdeformed excited states, the relation between superdeformation and clustering and so on

  8. Coexistence of cluster structure and superdeformation in {sup 44}Ti

    Energy Technology Data Exchange (ETDEWEB)

    Kimura, Masaaki [Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto 606-8502 (Japan)]. E-mail: masaaki@yukawa.kyoto-u.ac.jp; Horiuchi, Hisashi [Department of Physics, Kyoto University, Kyoto 606-8502 (Japan)

    2006-03-06

    The nucleus {sup 44}Ti has low-lying levels of various kinds of mutually very different nuclear structure displaying the richness of the nuclear many-body dynamics. It is shown that the deformed-basis antisymmetrized molecular dynamics by the use of the Gogny D1S force reproduces successfully and unifiedly two types of coexistence phenomena in {sup 44}Ti. Namely, on one hand, the coexistence of the mean-field structure and the cluster structure is confirmed by verifying the normally deformed structure of the K{sup {pi}}=3{sub 1}{sup -} band with a 1-particle-1-hole intrinsic configuration and the {alpha}+Ca40 cluster structure of the K{sup {pi}}=0{sub 2}{sup -} band. The mixed character of the mean-field-like structure and the {alpha}+Ca40 cluster structure of the ground band is also shown. On the other hand, the coexistence of the normal deformed mean-field and the superdeformed mean-field is confirmed by verifying the triaxial superdeformation of the K{sup {pi}}=0{sub 2}{sup +} band and the K{sup {pi}}=2{sub 1}{sup +} band which has a 4-particle-4-hole intrinsic configuration. Good reproduction of the experimental data is shown for many kinds of quantities including the energy spectra, electric transition rates, alpha spectroscopic factors. Preliminary discussions are given on the existence of hyperdeformed excited states, the relation between superdeformation and clustering and so on.

  9. A PROBABILISTIC EMBEDDING CLUSTERING METHOD FOR URBAN STRUCTURE DETECTION

    Directory of Open Access Journals (Sweden)

    X. Lin

    2017-09-01

    Full Text Available Urban structure detection is a basic task in urban geography. Clustering is a core technology to detect the patterns of urban spatial structure, urban functional region, and so on. In big data era, diverse urban sensing datasets recording information like human behaviour and human social activity, suffer from complexity in high dimension and high noise. And unfortunately, the state-of-the-art clustering methods does not handle the problem with high dimension and high noise issues concurrently. In this paper, a probabilistic embedding clustering method is proposed. Firstly, we come up with a Probabilistic Embedding Model (PEM to find latent features from high dimensional urban sensing data by “learning” via probabilistic model. By latent features, we could catch essential features hidden in high dimensional data known as patterns; with the probabilistic model, we can also reduce uncertainty caused by high noise. Secondly, through tuning the parameters, our model could discover two kinds of urban structure, the homophily and structural equivalence, which means communities with intensive interaction or in the same roles in urban structure. We evaluated the performance of our model by conducting experiments on real-world data and experiments with real data in Shanghai (China proved that our method could discover two kinds of urban structure, the homophily and structural equivalence, which means clustering community with intensive interaction or under the same roles in urban space.

  10. Revealing the dark side of Portlandite Clusters in cement paste by circular polarization microscopy

    NARCIS (Netherlands)

    Copuroglu, O.

    2016-01-01

    Plane and crossed polarization are the two standard light modes in polarized light microscopy that are widely used to characterize crystalline and amorphous phases in cement-based materials. However, the use of the crossed polarized light mode has been found to be restrictive for studying

  11. LARGE-SCALE FILAMENTARY STRUCTURES AROUND THE VIRGO CLUSTER REVISITED

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Suk; Rey, Soo-Chang; Lee, Youngdae; Lee, Woong; Chung, Jiwon [Department of Astronomy and Space Science, Chungnam National University, 99 Daehak-ro, Daejeon 305-764 (Korea, Republic of); Bureau, Martin [Sub-department of Astrophysics, Department of Physics, University of Oxford, Denys Wilkinson Building, Keble Road, Oxford OX1 3RH (United Kingdom); Yoon, Hyein; Chung, Aeree [Department of Astronomy and Yonsei University Observatory, Yonsei University, Seoul 120-749 (Korea, Republic of); Jerjen, Helmut [Research School of Astronomy and Astrophysics, The Australian National University, Cotter Road, Weston, ACT 2611 (Australia); Lisker, Thorsten [Astronomisches Rechen-Institut, Zentrum für Astronomie der Universität Heidelberg (ZAH), Mönchhofstraße 12-14, D-69120 Heidelberg (Germany); Jeong, Hyunjin; Sung, Eon-Chang, E-mail: screy@cnu.ac.kr, E-mail: star4citizen@kasi.re.kr [Korea Astronomy and Space Science institute, 776 Daedeokdae-ro, Daejeon 305-348 (Korea, Republic of)

    2016-12-20

    We revisit the filamentary structures of galaxies around the Virgo cluster, exploiting a larger data set, based on the HyperLeda database, than previous studies. In particular, this includes a large number of low-luminosity galaxies, resulting in better sampled individual structures. We confirm seven known structures in the distance range 4  h {sup −1} Mpc < SGY < 16  h {sup −1} Mpc, now identified as filaments, where SGY is the axis of the supergalactic coordinate system roughly along the line of sight. The Hubble diagram of the filament galaxies suggests they are infalling toward the main body of the Virgo cluster. We propose that the collinear distribution of giant elliptical galaxies along the fundamental axis of the Virgo cluster is smoothly connected to two of these filaments (Leo II A and B). Behind the Virgo cluster (16  h {sup −1} Mpc < SGY < 27  h {sup −1} Mpc), we also identify a new filament elongated toward the NGC 5353/4 group (“NGC 5353/4 filament”) and confirm a sheet that includes galaxies from the W and M clouds of the Virgo cluster (“W–M sheet”). In the Hubble diagram, the NGC 5353/4 filament galaxies show infall toward the NGC 5353/4 group, whereas the W–M sheet galaxies do not show hints of gravitational influence from the Virgo cluster. The filamentary structures identified can now be used to better understand the generic role of filaments in the build-up of galaxy clusters at z  ≈ 0.

  12. Probing cluster structures through sub-barrier transfer reactions

    Directory of Open Access Journals (Sweden)

    Rafferty D. C.

    2016-01-01

    Full Text Available Multinucleon transfer probabilities and excitation energy distributions have been measured in 16,18O, 19F + 208Pb at energies between 90% - 100% of the Coulomb barrier. A strong 2p2n enhancement is observed for all reactions, though most spectacularly in the 18O induced reaction. Results are interpreted in terms of the Semiclassical model, which seems to suggest α-cluster transfer in all studied systems. The relation to cluster-states in the projectile is discussed, with the experimental results consistent with previous structure studies. Dissipation of energy in the collisions of 18O is compared between different reaction modes, with cluster transfer associated with dissipation over a large number of internal states. Cluster transfer is shown to be a long range dissipation mechanism, which will inform the development of future models to treat these dynamic processes in reactions.

  13. Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality

    Energy Technology Data Exchange (ETDEWEB)

    Sergeeva, Alina P.; Popov, Ivan A.; Piazza, Zachary A.; Li, Wei-Li; Romanescu, Constantin; Wang, Lai S.; Boldyrev, Alexander I.

    2014-04-15

    Conspectus Boron is an interesting element with unusual polymorphism. While three-dimensional (3D) structural motifs are prevalent in bulk boron, atomic boron clusters are found to have planar or quasi-planar structures, stabilized by localized two-center–two-electron (2c–2e) σ bonds on the periphery and delocalized multicenter–two-electron (nc–2e) bonds in both σ and π frameworks. Electron delocalization is a result of boron’s electron deficiency and leads to fluxional behavior, which has been observed in B13+ and B19–. A unique capability of the in-plane rotation of the inner atoms against the periphery of the cluster in a chosen direction by employing circularly polarized infrared radiation has been suggested. Such fluxional behaviors in boron clusters are interesting and have been proposed as molecular Wankel motors. The concepts of aromaticity and antiaromaticity have been extended beyond organic chemistry to planar boron clusters. The validity of these concepts in understanding the electronic structures of boron clusters is evident in the striking similarities of the π-systems of planar boron clusters to those of polycyclic aromatic hydrocarbons, such as benzene, naphthalene, coronene, anthracene, or phenanthrene. Chemical bonding models developed for boron clusters not only allowed the rationalization of the stability of boron clusters but also lead to the design of novel metal-centered boron wheels with a record-setting planar coordination number of 10. The unprecedented highly coordinated borometallic molecular wheels provide insights into the interactions between transition metals and boron and expand the frontier of boron chemistry. Another interesting feature discovered through cluster studies is boron transmutation. Even though it is well-known that B–, formed by adding one electron to boron, is isoelectronic to carbon, cluster studies have considerably expanded the possibilities of new structures and new materials using the B

  14. Dilute 2α+t cluster structure in 11B

    International Nuclear Information System (INIS)

    Kawabata, T.; Akimune, H.; Fujita, H.; Fujita, Y.; Fujiwara, M.; Hara, K.; Hatanaka, K.; Itoh, M.; Kanada-En'yo, Y.; Kishi, S.; Nakanishi, K.; Sakaguchi, H.; Shimbara, Y.; Tamii, A.; Terashima, S.; Uchida, M.; Wakasa, T.; Yasuda, Y.; Yoshida, H.P.; Yosoi, M.

    2007-01-01

    The cluster structures of the excited states in 11 B are studied by analyzing the isoscalar monopole and quadrupole strengths in the 11 B(d,d') reaction at E d =200 MeV. The excitation strengths are compared with the predictions by the shell-model and antisymmetrized molecular-dynamics (AMD) calculations. It is found that the large monopole strength for the 3/2 3 - state at E x =8.56 MeV is well described by the AMD calculation and is an evidence for a developed 2α+t cluster structure

  15. Polarization observations of DA240: structure of a hotspot

    International Nuclear Information System (INIS)

    Tsien, S.C.

    1982-01-01

    We present observations of the large-scale structure of the giant radio galaxy DA 240 at 0.15 and 1.4 GHz and high-resolution observations of the hotspot in its eastern lobe at 2.7 and 5.0 GHz. It is shown that the large-scale structure of DA 240 at 0.15 GHz is closely similar to that at 1.4 GHz. An age of about 4 x 10 7 yr is estimated from the spectral index. The hotspot contains a compact component of approximately 2 in size, and is strongly polarized, up to 50 to 60 per cent in its south-east region. The projected magnetic field in the hotspot runs nearly parallel to the two main elongated subcomponents. The thermal electron density in the hotspot is estimated to be -5 cm -3 . (author)

  16. Multidimensional structure of employee motivation - Clustering approach

    Science.gov (United States)

    Gąsior, Marcin; Skowron, Łukasz; Sak-Skowron, Monika

    2014-12-01

    Employees' motivation along with their satisfaction with work is one of the most significant factors determining functioning and the success of an organization on the market. The purpose of this article is to demonstrate that motivation to work is a phenomenon whose nature is different among subsequent employees not only in terms of its general level, but also internal structure, and checking whether among various possible structures of motivation there is repeatability which could prove the existence of specific regularities and enabling possible classification of employees. Reasoning with regard to internal structure of motivation was conducted on the basis of the designated 14 variables expressing it, which included both internal factors (feelings) and external (actions), both positive and negative in its meaning. The conducted research consisted in segmentation of the surveyed employees using the generalized method of k-means, in order to separate groups with the same subsequent intensity profiles, so designated variables. By way of research, five various groups of employees were found. Each has a unique, different profile of motivation, at the same time, in each of them a different satisfaction level of the employed was observed. The analysis leads to a conclusion that the motivation profile itself is not completely connected with the perceived satisfaction with work. While signs of motivation positive in nature are usually stronger among satisfied employees, and the weaker - among dissatisfied ones, we cannot speak about a similar regularity when it comes to factors of negative nature. Furthermore, the presented research shows that within negative factors, larger intensification can be observed among ones of internal nature, while among these of external nature - it is smaller.

  17. Stable structures for Al{sub 20} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Yao Changhong [Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou, Zhejiang 310027 (China)]. E-mail: phych@zju.edu.cn; Song Bin [Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou, Zhejiang 310027 (China); Cao Peilin [Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou, Zhejiang 310027 (China)

    2005-06-20

    The low-lying energy structures of Al{sub 20} cluster are obtained by full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method. A set of new low-lying energy structures including a new lowest energy structure, were found in our calculation. The waist-capped double icosahedral structure, which was considered as the global minimum previously, is merely one of the low-lying structures. Comparison and discussion between Al{sub 20} and Si{sub 20} have been made.

  18. Polarization-dependent diffraction in all-dielectric, twisted-band structures

    Energy Technology Data Exchange (ETDEWEB)

    Kardaś, Tomasz M.; Jagodnicka, Anna; Wasylczyk, Piotr, E-mail: pwasylcz@fuw.edu.pl [Photonic Nanostructure Facility, Institute of Experimental Physics, Faculty of Physics, University of Warsaw, Pasteura 5, 02-093 Warszawa (Poland)

    2015-11-23

    We propose a concept for light polarization management: polarization-dependent diffraction in all-dielectric microstructures. Numerical simulations of light propagation show that with an appropriately configured array of twisted bands, such structures may exhibit zero birefringence and at the same time diffract two circular polarizations with different efficiencies. Non-birefringent structures as thin as 3 μm have a significant difference in diffraction efficiency for left- and right-hand circular polarizations. We identify the structural parameters of such twisted-band matrices for optimum performance as circular polarizers.

  19. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Solov'yov, Andrey V.

    2004-01-01

    The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...

  20. A workshop report on nuclear reaction and cluster structure

    International Nuclear Information System (INIS)

    1985-01-01

    A work shop was held in June 1984 at RCNP (Research Center for Nuclear Physics), Osaka University, to discuss theory of nuclear reactions based on studies from microscopic or cluster structure viewpoints. About forty researchers participated in this work shop and 27 paperes were presented. All these papers with English abstracts are gathered in this collective report. (Aoki, K.)

  1. Electronic Structure of Au25 Clusters: Between Discrete and Continuous

    KAUST Repository

    Katsiev, Khabiboulakh

    2016-07-15

    Here, an approach based on synchrotron resonant photoemission is emplyed to explore the transition between quantization and hybridization of the electronic structure in atomically precise ligand-stabilized nanoparticles. While the presence of ligands maintains quantization in Au25 clusters, their removal renders increased hybridization of the electronic states at the vicinity of the Fermi level. These observations are supported by DFT studies.

  2. Electronic Structure of Au25 Clusters: Between Discrete and Continuous

    KAUST Repository

    Katsiev, Khabiboulakh; Lozova, Nataliya; Wang, Lu; Katla, Saikrishna; Li, Ruipeng; Mei, Wai Ning; Skrabalak, Sara; Challa, Challa; Losovyj, Yaroslav

    2016-01-01

    Here, an approach based on synchrotron resonant photoemission is emplyed to explore the transition between quantization and hybridization of the electronic structure in atomically precise ligand-stabilized nanoparticles. While the presence of ligands maintains quantization in Au25 clusters, their removal renders increased hybridization of the electronic states at the vicinity of the Fermi level. These observations are supported by DFT studies.

  3. Exploring biological network structure with clustered random networks

    Directory of Open Access Journals (Sweden)

    Bansal Shweta

    2009-12-01

    Full Text Available Abstract Background Complex biological systems are often modeled as networks of interacting units. Networks of biochemical interactions among proteins, epidemiological contacts among hosts, and trophic interactions in ecosystems, to name a few, have provided useful insights into the dynamical processes that shape and traverse these systems. The degrees of nodes (numbers of interactions and the extent of clustering (the tendency for a set of three nodes to be interconnected are two of many well-studied network properties that can fundamentally shape a system. Disentangling the interdependent effects of the various network properties, however, can be difficult. Simple network models can help us quantify the structure of empirical networked systems and understand the impact of various topological properties on dynamics. Results Here we develop and implement a new Markov chain simulation algorithm to generate simple, connected random graphs that have a specified degree sequence and level of clustering, but are random in all other respects. The implementation of the algorithm (ClustRNet: Clustered Random Networks provides the generation of random graphs optimized according to a local or global, and relative or absolute measure of clustering. We compare our algorithm to other similar methods and show that ours more successfully produces desired network characteristics. Finding appropriate null models is crucial in bioinformatics research, and is often difficult, particularly for biological networks. As we demonstrate, the networks generated by ClustRNet can serve as random controls when investigating the impacts of complex network features beyond the byproduct of degree and clustering in empirical networks. Conclusion ClustRNet generates ensembles of graphs of specified edge structure and clustering. These graphs allow for systematic study of the impacts of connectivity and redundancies on network function and dynamics. This process is a key step in

  4. Terahertz wave polarization beam splitter using a cascaded multimode interference structure.

    Science.gov (United States)

    Li, Jiu-sheng; Liu, Han; Zhang, Le

    2014-08-01

    A terahertz wave polarization beam splitter, based on two cascaded multimode interference structures with different widths, is designed and numerically demonstrated. The numerical calculation results show that the designed polarization beam splitter can split transverse-electric (TE) and transverse-magnetic (TM)-polarized terahertz waves into different propagation directions with high efficiency over a frequency range from 6.40 to 6.50 THz. This polarization beam splitter shows more than a 22.06 dB extinction ratio for TE-polarization and a 31.65 dB extinction ratio for TM-polarization. Using such a polarization beam splitter, the whole length of the polarization beam splitter is reduced to about 1/12 that of a conventional design. This enables the polarization beam splitter to be used in terahertz wave integrated circuit fields.

  5. Structural and optical properties of Si-doped Ag clusters

    KAUST Repository

    Mokkath, Junais Habeeb

    2014-03-06

    The structural and optical properties of AgN and Ag N-1Si1 (neutral, cationic, and anionic) clusters (N = 5 to 12) are systematically investigated using the density functional based tight binding method and time-dependent density functional theory, providing insight into recent experiments. The gap between the highest occupied and lowest unoccupied molecular orbitals and therefore the optical spectrum vary significantly under Si doping, which enables flexible tuning of the chemical and optical properties of Ag clusters. © 2014 American Chemical Society.

  6. Dynamic analysis of clustered building structures using substructures methods

    International Nuclear Information System (INIS)

    Leimbach, K.R.; Krutzik, N.J.

    1989-01-01

    The dynamic substructure approach to the building cluster on a common base mat starts with the generation of Ritz-vectors for each building on a rigid foundation. The base mat plus the foundation soil is subjected to kinematic constraint modes, for example constant, linear, quadratic or cubic constraints. These constraint modes are also imposed on the buildings. By enforcing kinematic compatibility of the complete structural system on the basis of the constraint modes a reduced Ritz model of the complete cluster is obtained. This reduced model can now be analyzed by modal time history or response spectrum methods

  7. Structural and optical properties of Si-doped Ag clusters

    KAUST Repository

    Mokkath, Junais Habeeb; Schwingenschlö gl, Udo

    2014-01-01

    The structural and optical properties of AgN and Ag N-1Si1 (neutral, cationic, and anionic) clusters (N = 5 to 12) are systematically investigated using the density functional based tight binding method and time-dependent density functional theory, providing insight into recent experiments. The gap between the highest occupied and lowest unoccupied molecular orbitals and therefore the optical spectrum vary significantly under Si doping, which enables flexible tuning of the chemical and optical properties of Ag clusters. © 2014 American Chemical Society.

  8. The impact of structural relaxation on spin polarization and magnetization reversal of individual nano structures studied by spin-polarized scanning tunneling microscopy.

    Science.gov (United States)

    Sander, Dirk; Phark, Soo-Hyon; Corbetta, Marco; Fischer, Jeison A; Oka, Hirofumi; Kirschner, Jürgen

    2014-10-01

    The application of low temperature spin-polarized scanning tunneling microscopy and spectroscopy in magnetic fields for the quantitative characterization of spin polarization, magnetization reversal and magnetic anisotropy of individual nano structures is reviewed. We find that structural relaxation, spin polarization and magnetic anisotropy vary on the nm scale near the border of a bilayer Co island on Cu(1 1 1). This relaxation is lifted by perimetric decoration with Fe. We discuss the role of spatial variations of the spin-dependent electronic properties within and at the edge of a single nano structure for its magnetic properties.

  9. Using polarized Raman spectroscopy and the pseudospectral method to characterize molecular structure and function

    Science.gov (United States)

    Weisman, Andrew L.

    number of polarized Raman properties of a sample given common output from electronic structure calculations. In Part II, we apply the pseudospectral method to other areas of scientific importance requiring a deeper understanding of molecular structure and function. First, we use it to accurately determine the frequencies of vibrational tags on biomolecules that can be detected in real-time using stimulated Raman spectroscopy. Next, we evaluate the performance of the pseudospectral method for calculating excited-state energies and energy gradients of large molecules -- another new application of the pseudospectral method -- showing that the calculations run much more quickly than those using the analytic method. Finally, we use the pseudospectral method to simulate the bottleneck process of a solar cell used for water splitting, a promising technology for converting the sun's energy into hydrogen fuel. We apply the speed of the pseudospectral method by modeling the relevant part of the system as a large, explicitly passivated titanium dioxide nanoparticle and simulating it realistically using hybrid density functional theory with an implicit solvent model, yielding insight into the physical nature of the rate-limiting step of water splitting. These results further validate the particularly fast and accurate simulation methodologies used, opening the door to efficient and realistic cluster-based, fully quantum-mechanical simulations of the bottleneck process of a promising technology for clean solar energy conversion. Taken together, we show how both polarized Raman spectroscopy and the pseudospectral method are effective tools for analyzing the structure and function of important molecular systems.

  10. Structure of bimetallic clusters. Extended x-ray absorption fine structure (EXAFS) studies of Rh--Cu clusters

    International Nuclear Information System (INIS)

    Meitzner, G.; Via, G.H.; Lytle, F.W.; Sinfelt, J.H.

    1983-01-01

    An investigation of the structure of the bimetallic clusters present in rhodium--copper catalysts was conducted with the use of extended x-ray absorption fine structure (EXAFS) measurements. Two catalysts were studied, both employing silica as a support for the clusters and both containing 1 wt. % rhodium. In one catalyst the Cu:Rh atomic ratio was 1:2 and in the other 1:1. Studies were made of the EXAFS associated with the K absorption edges of the rhodium and copper. The results of the EXAFS studies indicate that copper concentrates at the surface of the rhodium--copper clusters. In this regard the results are similar to our earlier reported results on ruthenium--copper clusters. However, the extent of surface segregation of the copper appears to be less pronounced for rhodium--copper clusters. This result is reasonable on the basis that rhodium and copper, unlike ruthenium and copper, exhibit at least some miscibility in the bulk

  11. Measurement of the Polarized Structure Function $g_1^p$ at HERA

    CERN Document Server

    Ball, R.D.; Forte, S.; Hughes, V.W.; Lichtenstadt, J.; Ridolfi, G.; Ball, Richard D.; Deshpande, Abhay; Forte, Stefano; Hughes, Vernon W.; Lichtenstadt, Jechiel; Ridolfi, Giovanni

    1996-01-01

    We present estimates of possible data on spin-dependent asymmetries in inclusive scattering of high energy polarized electrons by high energy polarized protons at HERA, including statistical errors, and discuss systematic uncertainties. We show that these data would shed light on the small x behaviour of the polarized structure function g_1, and would reduce substantially the uncertainty on the determination of the polarized gluon distribution.

  12. NKp46 clusters at the immune synapse and regulates NK cell polarization

    Directory of Open Access Journals (Sweden)

    Uzi eHadad

    2015-09-01

    Full Text Available Natural killer cells play an important role in first-line defense against tumor and virus-infected cells. The activity of NK cells is tightly regulated by a repertoire of cell-surface expressed inhibitory and activating receptors. NKp46 is a major NK cell activating receptor that is involved in the elimination of target cells. NK cells form different types of synapses that result in distinct functional outcomes: cytotoxic, inhibitory, and regulatory. Recent studies revealed that complex integration of NK receptor signaling controls cytoskeletal rearrangement and other immune synapse-related events. However the distinct nature by which NKp46 participates in NK immunological synapse formation and function remains unknown. In this study we determined that NKp46 forms microclusters structures at the immune synapse between NK cells and target cells. Over-expression of human NKp46 is correlated with increased accumulation of F-actin mesh at the immune synapse. Concordantly, knock-down of NKp46 in primary human NK cells decreased recruitment of F-actin to the synapse. Live cell imaging experiments showed a linear correlation between NKp46 expression and lytic granules polarization to the immune synapse. Taken together, our data suggest that NKp46 signaling directly regulates the NK lytic immune synapse from early formation to late function.

  13. Structure and dynamics of molecular clusters. 2. Melting and freezing of CCl4 clusters

    International Nuclear Information System (INIS)

    Bartell, L.S.; Chen, Jian

    1992-01-01

    Phase transitions of a 225-molecule cluster of carbon tetrachloride have been studied by a molecular dynamics simulation. A five-site model potential function was developed to reproduce the density and heat of vaporization of the bulk liquid. Computations began with orientationally disordered molecules distributed in fcc lattice sites of a nearly spherical cluster. The cluster was heated from a low temperature to 200 K in 10-deg steps of 50 ps each and then cooled to 10 K. Translational and rotational transitions were monitored by following several indicators including the translational and rotational diffusion and rotational entropies of individual molecules. Melting began at the surface and propagated inward as the temperature increased. Solidification of the molten cluster proceeded from the center to the surface. At the high cooling rate of the simulation, however, molecules were unable to organize into a crystalline array and solidified into a glassy structure instead. Except for spatial order, the indicators of degree of liquefaction exhibited almost the same temperature dependence in the crystsl → liquid as in the liquid → glass transition, a behavior that could be rationalized on the basis of Lindemann's theory of melting. Results were compared with predictions of an illustrative model due to Reiss, Mirabel, and Whetten. Qualitatively, the model included all of the features of the simulation. Quantitatively, the model grossly underestimated the range over which the melting transition took place. 40 refs., 10 figs., 1 tab

  14. Beyond Low-Rank Representations: Orthogonal clustering basis reconstruction with optimized graph structure for multi-view spectral clustering.

    Science.gov (United States)

    Wang, Yang; Wu, Lin

    2018-07-01

    Low-Rank Representation (LRR) is arguably one of the most powerful paradigms for Multi-view spectral clustering, which elegantly encodes the multi-view local graph/manifold structures into an intrinsic low-rank self-expressive data similarity embedded in high-dimensional space, to yield a better graph partition than their single-view counterparts. In this paper we revisit it with a fundamentally different perspective by discovering LRR as essentially a latent clustered orthogonal projection based representation winged with an optimized local graph structure for spectral clustering; each column of the representation is fundamentally a cluster basis orthogonal to others to indicate its members, which intuitively projects the view-specific feature representation to be the one spanned by all orthogonal basis to characterize the cluster structures. Upon this finding, we propose our technique with the following: (1) We decompose LRR into latent clustered orthogonal representation via low-rank matrix factorization, to encode the more flexible cluster structures than LRR over primal data objects; (2) We convert the problem of LRR into that of simultaneously learning orthogonal clustered representation and optimized local graph structure for each view; (3) The learned orthogonal clustered representations and local graph structures enjoy the same magnitude for multi-view, so that the ideal multi-view consensus can be readily achieved. The experiments over multi-view datasets validate its superiority, especially over recent state-of-the-art LRR models. Copyright © 2018 Elsevier Ltd. All rights reserved.

  15. Unbiased structural search of small copper clusters within DFT

    Energy Technology Data Exchange (ETDEWEB)

    Cogollo-Olivo, Beatriz H., E-mail: bcogolloo@unicartagena.edu.co [Maestría en Ciencias Físicas, Universidad de Cartagena, 130001 Cartagena de Indias, Bolívar (Colombia); Seriani, Nicola, E-mail: nseriani@ictp.it [Condensed Matter and Statistical Physics Section, The Abdus Salam ICTP, Strada Costiera 11, 34151 Trieste (Italy); Montoya, Javier A., E-mail: jmontoyam@unicartagena.edu.co [Instituto de Matemáticas Aplicadas, Universidad de Cartagena, 130001 Cartagena de Indias, Bolívar (Colombia); Associates Program, The Abdus Salam ICTP, Strada Costiera 11, 34151 Trieste (Italy)

    2015-11-05

    Highlights: • We have been able to identify novel metastable structures for small Cu clusters. • We have shown that a linear structure reported for Cu{sub 3} is actually a local maximum. • Some of the structures reported in literature are actually unstable within DFT. • Some of the isomer structures found shows the limits of educated guesses. - Abstract: The atomic structure of small Cu clusters with 3–6 atoms has been investigated by density functional theory and random search algorithm. New metastable structures have been found that lie merely tens of meV/atom above the corresponding ground state, and could therefore be present at thermodynamic equilibrium at room temperature or slightly above. Moreover, we show that the previously proposed linear configuration for Cu{sub 3} is in fact a local maximum of the energy. Finally, we argue that the random search algorithm also provides qualitative information about the attraction basin of each structure in the energy landscape.

  16. Cluster shell model: I. Structure of 9Be, 9B

    Science.gov (United States)

    Della Rocca, V.; Iachello, F.

    2018-05-01

    We calculate energy spectra, electromagnetic transition rates, longitudinal and transverse electron scattering form factors and log ft values for beta decay in 9Be, 9B, within the framework of a cluster shell model. By comparing with experimental data, we find strong evidence for the structure of these nuclei to be two α-particles in a dumbbell configuration with Z2 symmetry, plus an additional nucleon.

  17. A new strategy for earthquake focal mechanisms using waveform-correlation-derived relative polarities and cluster analysis: Application to the 2014 Long Valley Caldera earthquake swarm

    Science.gov (United States)

    Shelly, David R.; Hardebeck, Jeanne L.; Ellsworth, William L.; Hill, David P.

    2016-01-01

    In microseismicity analyses, reliable focal mechanisms can typically be obtained for only a small subset of located events. We address this limitation here, presenting a framework for determining robust focal mechanisms for entire populations of very small events. To achieve this, we resolve relative P and S wave polarities between pairs of waveforms by using their signed correlation coefficients—a by-product of previously performed precise earthquake relocation. We then use cluster analysis to group events with similar patterns of polarities across the network. Finally, we apply a standard mechanism inversion to the grouped data, using either catalog or correlation-derived P wave polarity data sets. This approach has great potential for enhancing analyses of spatially concentrated microseismicity such as earthquake swarms, mainshock-aftershock sequences, and industrial reservoir stimulation or injection-induced seismic sequences. To demonstrate its utility, we apply this technique to the 2014 Long Valley Caldera earthquake swarm. In our analysis, 85% of the events (7212 out of 8494 located by Shelly et al. [2016]) fall within five well-constrained mechanism clusters, more than 12 times the number with network-determined mechanisms. Of the earthquakes we characterize, 3023 (42%) have magnitudes smaller than 0.0. We find that mechanism variations are strongly associated with corresponding hypocentral structure, yet mechanism heterogeneity also occurs where it cannot be resolved by hypocentral patterns, often confined to small-magnitude events. Small (5–20°) rotations between mechanism orientations and earthquake location trends persist when we apply 3-D velocity models and might reflect a geometry of en echelon, interlinked shear, and dilational faulting.

  18. Structural Parameters of Star Clusters: Signal to Noise Effects

    Directory of Open Access Journals (Sweden)

    Narbutis D.

    2015-09-01

    Full Text Available We study the impact of photometric signal to noise on the accuracy of derived structural parameters of unresolved star clusters using MCMC model fitting techniques. Star cluster images were simulated as a smooth surface brightness distribution following a King profile convolved with a point spread function. The simulation grid was constructed by varying the levels of sky background and adjusting the cluster’s flux to a specified signal to noise. Poisson noise was introduced to a set of cluster images with the same input parameters at each node of the grid. Model fitting was performed using “emcee” algorithm. The presented posterior distributions of the parameters illustrate their uncertainty and degeneracies as a function of signal to noise. By defining the photometric aperture containing 80% of the cluster’s flux, we find that in all realistic sky background level conditions a signal to noise ratio of ~50 is necessary to constrain the cluster’s half-light radius to an accuracy better than ~20%. The presented technique can be applied to synthetic images simulating various observations of extragalactic star clusters.

  19. Clustering and negative feedback by endocytosis in planar cell polarity signaling is modulated by ubiquitinylation of prickle.

    Directory of Open Access Journals (Sweden)

    Bomsoo Cho

    2015-05-01

    Full Text Available The core components of the planar cell polarity (PCP signaling system, including both transmembrane and peripheral membrane associated proteins, form asymmetric complexes that bridge apical intercellular junctions. While these can assemble in either orientation, coordinated cell polarization requires the enrichment of complexes of a given orientation at specific junctions. This might occur by both positive and negative feedback between oppositely oriented complexes, and requires the peripheral membrane associated PCP components. However, the molecular mechanisms underlying feedback are not understood. We find that the E3 ubiquitin ligase complex Cullin1(Cul1/SkpA/Supernumerary limbs(Slimb regulates the stability of one of the peripheral membrane components, Prickle (Pk. Excess Pk disrupts PCP feedback and prevents asymmetry. We show that Pk participates in negative feedback by mediating internalization of PCP complexes containing the transmembrane components Van Gogh (Vang and Flamingo (Fmi, and that internalization is activated by oppositely oriented complexes within clusters. Pk also participates in positive feedback through an unknown mechanism promoting clustering. Our results therefore identify a molecular mechanism underlying generation of asymmetry in PCP signaling.

  20. A microgrid cluster structure and its autonomous coordination control strategy

    DEFF Research Database (Denmark)

    Zhou, Xiaoping; Zhou, Leming; Chen, Yandong

    2018-01-01

    This paper proposes a microgrid cluster structure and its autonomous coordination control strategy. Unlike existing microgrids that are purely AC or DC, the microgrid cluster studied here is an interconnected system with multiple AC and DC microgrids, which enables mutual power support among...... control method combining the normalized droop-based control and adaptive control is proposed for PEU, which can effectively realize mutual power support among microgrids and reduce the bus voltage or frequency deviation in microgrids. In addition, the adaptive control strategy of PEU can ensure...... that the bigger the normalized index of microgrid is, the larger the active power exchange coefficient is, which can make all of microgrids operate around the rated state as much as possible. Besides, EP is mainly used to balance the system power, and the hierarchical coordinated control method of EP is proposed...

  1. Fine structure in the cluster decays of the translead nuclei

    International Nuclear Information System (INIS)

    Dumitrescu, O.; Cioaca, C.

    1994-06-01

    Within the one level R-matrix approach several hindrance factors for the radioactive decays in which are emitted α and other nuclei (such as 14 C and 20 O) are calculated. The interior wave functions are supposed to be given by the shell model with effective residual interactions. The exterior wave functions are calculated from a cluster - nucleus double - folding model potential with the M3Y interaction. As examples of the cluster decay fine structure we analyzed the particular cases of α - decay of 255 Fm, 14 C - decay of 223 Ra and 20 O - decay of 229 Th and 225 Fm. Good agreement with the experimental data is obtained. (author). 38 refs, 6 tabs

  2. Fine structure and optical properties of biological polarizers in crustaceans and cephalopods

    Science.gov (United States)

    Chiou, Tsyr-Huei; Caldwell, Roy L.; Hanlon, Roger T.; Cronin, Thomas W.

    2008-04-01

    The lighting of the underwater environment is constantly changing due to attenuation by water, scattering by suspended particles, as well as the refraction and reflection caused by the surface waves. These factors pose a great challenge for marine animals which communicate through visual signals, especially those based on color. To escape this problem, certain cephalopod mollusks and stomatopod crustaceans utilize the polarization properties of light. While the mechanisms behind the polarization vision of these two animal groups are similar, several distinctive types of polarizers (i.e. the structure producing the signal) have been found in these animals. To gain a better knowledge of how these polarizers function, we studied the relationships between fine structures and optical properties of four types of polarizers found in cephalopods and stomatopods. Although all the polarizers share a somewhat similar spectral range, around 450- 550 nm, the reflectance properties of the signals and the mechanisms used to produce them have dramatic differences. In cephalopods, stack-plates polarizers produce the polarization patterns found on the arms and around their eyes. In stomatopods, we have found one type of beam-splitting polarizer based on photonic structures and two absorptive polarizer types based on dichroic molecules. These stomatopod polarizers may be found on various appendages, and on the cuticle covering dorsal or lateral sides of the animal. Since the efficiencies of all these polarizer types are somewhat sensitive to the change of illumination and viewing angle, how these animals compensate with different behaviors or fine structural features of the polarizer also varies.

  3. NoFold: RNA structure clustering without folding or alignment.

    Science.gov (United States)

    Middleton, Sarah A; Kim, Junhyong

    2014-11-01

    Structures that recur across multiple different transcripts, called structure motifs, often perform a similar function-for example, recruiting a specific RNA-binding protein that then regulates translation, splicing, or subcellular localization. Identifying common motifs between coregulated transcripts may therefore yield significant insight into their binding partners and mechanism of regulation. However, as most methods for clustering structures are based on folding individual sequences or doing many pairwise alignments, this results in a tradeoff between speed and accuracy that can be problematic for large-scale data sets. Here we describe a novel method for comparing and characterizing RNA secondary structures that does not require folding or pairwise alignment of the input sequences. Our method uses the idea of constructing a distance function between two objects by their respective distances to a collection of empirical examples or models, which in our case consists of 1973 Rfam family covariance models. Using this as a basis for measuring structural similarity, we developed a clustering pipeline called NoFold to automatically identify and annotate structure motifs within large sequence data sets. We demonstrate that NoFold can simultaneously identify multiple structure motifs with an average sensitivity of 0.80 and precision of 0.98 and generally exceeds the performance of existing methods. We also perform a cross-validation analysis of the entire set of Rfam families, achieving an average sensitivity of 0.57. We apply NoFold to identify motifs enriched in dendritically localized transcripts and report 213 enriched motifs, including both known and novel structures. © 2014 Middleton and Kim; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

  4. Anisotropic structures of some microorganisms studied by polarization microscopy

    Czech Academy of Sciences Publication Activity Database

    Žižka, Zdeněk

    2014-01-01

    Roč. 59, č. 5 (2014), s. 363-368 ISSN 0015-5632 Institutional support: RVO:61388971 Keywords : Polarization microscopy * microorganism Subject RIV: EE - Microbiology, Virology Impact factor: 1.000, year: 2014

  5. Structure and energetics of clusters relevant to thorium tetrachloride melts

    International Nuclear Information System (INIS)

    Akdeniz, Z.; Tosi, M.P.

    2000-08-01

    We study within an ionic model the structure and the energetics of neutral and charged clusters which may exist as structural units in molten ThCl 4 and in its liquid mixtures with alkali chlorides, with reference to Raman scattering experiments by Photiadis and Papatheodorou. As stressed by these authors, the most striking facts for ThCl 4 in comparison with other tetrachlorides (and in particular with ZrCl 4 ) are the appreciable ionic conductivity of the pure melt and the continuous structural changes which occur in the melt mixtures with varying composition. After adjusting our model to data on the isolated ThCl 4 tetrahedral molecule, we evaluate (i) the Th 2 Cl 8 dimer and the singly charged species obtained by chlorine-ion transfer between two such neutral dimers; (ii) the ThCl 6 and ThCl 7 clusters both as charged anions and as alkali -compensated species; and (iii) various oligomers carrying positive or negative double charges. Our study shows that the characteristic structural properties of the ThCl 4 compound and of the alkali-Th chloride systems are the consequence of the relatively high ionic character of the binding, which is already evident in the isolated ThCl 4 molecular monomer. (author)

  6. Cluster formation restricts dynamic nuclear polarization of xenon in solid mixtures

    DEFF Research Database (Denmark)

    Kuzma, N. N.; Pourfathi, M.; Kara, H.

    2012-01-01

    During dynamic nuclear polarization (DNP) at 1.5 K and 5 T, Xe-129 nuclear magnetic resonance (NMR) spectra of a homogeneous xenon/1-propanol/trityl-radical solid mixture exhibit a single peak, broadened by H-1 neighbors. A second peak appears upon annealing for several hours at 125 K. Its...

  7. Ligand induced structural isomerism in phosphine coordinated gold clusters revealed by ion mobility mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Ligare, Marshall R.; Baker, Erin M.; Laskin, Julia; Johnson, Grant E.

    2017-01-01

    Structural isomerism in ligated gold clusters is revealed using electrospray ionization ion mobility spectrometry mass spectrometry. Phosphine ligated Au8 clusters are shown to adopt more “extended” type structures with increasing exchange of methyldiphenylphosphine (MePPh2) for triphenylphosphine (PPh3). These ligand-dependant structure-property relationships are critical to applications of clusters in catalysis.

  8. Radio polarization and magnetic field structure in M 101

    Science.gov (United States)

    Berkhuijsen, E. M.; Urbanik, M.; Beck, R.; Han, J. L.

    2016-04-01

    We observed total and polarized radio continuum emission from the spiral galaxy M 101 at λλ 6.2 cm and 11.1 cm with the Effelsberg telescope. The angular resolutions are 2.´ 5 (=5.4 kpc) and 4.´ 4 (=9.5 kpc), respectively. We use these data to study various emission components in M 101 and properties of the magnetic field. Separation of thermal and non-thermal emission shows that the thermal emission is closely correlated with the spiral arms, while the non-thermal emission is more smoothly distributed indicating diffusion of cosmic ray electrons away from their places of origin. The radial distribution of both emissions has a break near R = 16 kpc (=7.´ 4), where it steepens to an exponential scale length of L ≃ 5 kpc, which is about 2.5 times smaller than at Rchange in the structure of M 101 takes place, which also affects the distributions of the strength of the random and ordered magnetic field. Beyond R = 16 kpc the radial scale length of both fields is about 20 kpc, which implies that they decrease to about 0.3 μG at R = 70 kpc, which is the largest optical extent. The equipartition strength of the total field ranges from nearly 10 μG at Rmechanism. We show that energetic events causing H I shells of mean diameter pitch angles that are about 8° larger than those of H I filaments. Based on observations with the 100 m telescope of the MPIfR at Effelsberg.FITS files of the images are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/588/A114

  9. PSPP: a protein structure prediction pipeline for computing clusters.

    Directory of Open Access Journals (Sweden)

    Michael S Lee

    2009-07-01

    Full Text Available Protein structures are critical for understanding the mechanisms of biological systems and, subsequently, for drug and vaccine design. Unfortunately, protein sequence data exceed structural data by a factor of more than 200 to 1. This gap can be partially filled by using computational protein structure prediction. While structure prediction Web servers are a notable option, they often restrict the number of sequence queries and/or provide a limited set of prediction methodologies. Therefore, we present a standalone protein structure prediction software package suitable for high-throughput structural genomic applications that performs all three classes of prediction methodologies: comparative modeling, fold recognition, and ab initio. This software can be deployed on a user's own high-performance computing cluster.The pipeline consists of a Perl core that integrates more than 20 individual software packages and databases, most of which are freely available from other research laboratories. The query protein sequences are first divided into domains either by domain boundary recognition or Bayesian statistics. The structures of the individual domains are then predicted using template-based modeling or ab initio modeling. The predicted models are scored with a statistical potential and an all-atom force field. The top-scoring ab initio models are annotated by structural comparison against the Structural Classification of Proteins (SCOP fold database. Furthermore, secondary structure, solvent accessibility, transmembrane helices, and structural disorder are predicted. The results are generated in text, tab-delimited, and hypertext markup language (HTML formats. So far, the pipeline has been used to study viral and bacterial proteomes.The standalone pipeline that we introduce here, unlike protein structure prediction Web servers, allows users to devote their own computing assets to process a potentially unlimited number of queries as well as perform

  10. Polarization and Structure of Relativistic Parsec-Scale AGN Jets

    International Nuclear Information System (INIS)

    Lyutikov, M

    2004-01-01

    We consider the polarization properties of optically thin synchrotron radiation emitted by relativistically moving electron-positron jets carrying large-scale helical magnetic fields. In our model, the jet is cylindrical, and the emitting plasma moves parallel to the jet axis with a characteristic Lorentz factor Λ. We draw attention to the strong influence that the bulk relativistic motion of the emitting relativistic particles has on the observed polarization. Our computations predict and explain the following behavior. (1) For jets unresolved in the direction perpendicular to their direction of propagation, the position angle of the electric vector of the linear polarization has a bimodal distribution, being oriented either parallel or perpendicular to the jet. (2) If an ultra-relativistic jet with Λ >> 1 whose axis makes a small angle to the line of sight, θ ∼ 1/Λ, experiences a relatively small change in the direction of propagation, velocity or pitch angle of the magnetic fields, the polarization is likely to remain parallel or perpendicular; on the other hand, in some cases, the degree of polarization can exhibit large variations and the polarization position angle can experience abrupt 90 o changes. This change is more likely to occur in jets with flatter spectra. (3) In order for the jet polarization to be oriented along the jet axis, the intrinsic toroidal magnetic field (in the frame of the jet) should be of the order of or stronger than the intrinsic poloidal field; in this case, the highly relativistic motion of the jet implies that, in the observer's frame, the jet is strongly dominated by the toroidal magnetic field B φ /B z (ge) Λ. (4) The emission-weighted average pitch angle of the intrinsic helical field in the jet must not be too small to produce polarization along the jet axis. In force-free jets with a smooth distribution of emissivities, the emission should be generated in a limited range of radii not too close to the jet core. (5) For

  11. Gold cluster carbonyls: saturated adsorption of CO on gold cluster cations, vibrational spectroscopy, and implications for their structures.

    Science.gov (United States)

    Fielicke, André; von Helden, Gert; Meijer, Gerard; Pedersen, David B; Simard, Benoit; Rayner, David M

    2005-06-15

    We report on the interaction of carbon monoxide with cationic gold clusters in the gas phase. Successive adsorption of CO molecules on the Au(n)(+) clusters proceeds until a cluster size specific saturation coverage is reached. Structural information for the bare gold clusters is obtained by comparing the saturation stoichiometry with the number of available equivalent sites presented by candidate structures of Au(n)(+). Our findings are in agreement with the planar structures of the Au(n)(+) cluster cations with n < or = 7 that are suggested by ion mobility experiments [Gilb, S.; Weis, P.; Furche, F.; Ahlrichs, R.; Kappes, M. M. J. Chem. Phys. 2001, 116, 4094]. By inference we also establish the structure of the saturated Au(n)(CO)(m)(+) complexes. In certain cases we find evidence suggesting that successive adsorption of CO can distort the metal cluster framework. In addition, the vibrational spectra of the Au(n)(CO)(m)(+) complexes in both the CO stretching region and in the region of the Au-C stretch and the Au-C-O bend are measured using infrared photodepletion spectroscopy. The spectra further aid in the structure determination of Au(n)(+), provide information on the structure of the Au(n)(+)-CO complexes, and can be compared with spectra of CO adsorbates on deposited clusters or surfaces.

  12. Spin structure function measurements with polarized protons and electrons at HERA

    International Nuclear Information System (INIS)

    Ball, R.D.; Deshpande, A.; Forte, S.; Hughes, V.W.; Lichtenstadt, J.; Ridolfi, G.

    1995-01-01

    Useful insights into the spin structure functions of the nucleon can be achieved by measurements of spin-dependent asymmetries in inclusive scattering of high energy polarized electrons by high energy polarized protons at HERA. Such an experiment would be a natural extension of the polarized lepton-nucleon scattering experiments presently carried out at CERN and SLAC. We present here estimates of possible data in the extended kinematic range of HERA and associated statistical errors. (orig.)

  13. A high extinction ratio THz polarizer fabricated by double-bilayer wire grid structure

    Science.gov (United States)

    Lu, Bin; Wang, Haitao; Shen, Jun; Yang, Jun; Mao, Hongyan; Xia, Liangping; Zhang, Weiguo; Wang, Guodong; Peng, Xiao-Yu; Wang, Deqiang

    2016-02-01

    We designed a new style of broadband terahertz (THz) polarizer with double-bilayer wire grid structure by fabricating them on both sides of silicon substrate. This THz polarizer shows a high average extinction ratio of 60dB in 0.5 to 2.0 THz frequency range and the maximum of 87 dB at 1.06 THz, which is much higher than that of conventional monolayer wire grid polarizers and single-bilayer wire grid ones.

  14. Spin current and electrical polarization in GaN double-barrier structures

    OpenAIRE

    Litvinov, V. I.

    2007-01-01

    Tunnel spin polarization in a piezoelectric AlGaN/GaN double barrier structure is calculated. It is shown that the piezoelectric field and the spontaneous electrical polarization increase an efficiency of the tunnel spin injection. The relation between the electrical polarization and the spin orientation allows engineering a zero magnetic field spin injection manipulating the lattice-mismatch strain with an Al-content in the barriers.

  15. Polarized fine structure in the excitation spectrum of a negatively charged quantum dot

    OpenAIRE

    Ware, M. E.; Stinaff, E. A.; Gammon, D.; Doty, M. F.; Bracker, A. S.; Gershoni, D.; Korenev, V. L.; Badescu, S. C.; Lyanda-Geller, Y.; Reinecke, T. L.

    2005-01-01

    We report polarized photoluminescence excitation spectroscopy of the negative trion in single charge tunable InAs/GaAs quantum dots. The spectrum exhibits a p-shell resonance with polarized fine structure arising from the direct excitation of the electron spin triplet states. The energy splitting arises from the axially symmetric electron-hole exchange interaction. The magnitude and sign of the polarization are understood from the spin character of the triplet states and a small amount of qua...

  16. Human population structure detection via multilocus genotype clustering

    Directory of Open Access Journals (Sweden)

    Starmer Joshua

    2007-06-01

    Full Text Available Abstract Background We describe a hierarchical clustering algorithm for using Single Nucleotide Polymorphism (SNP genetic data to assign individuals to populations. The method does not assume Hardy-Weinberg equilibrium and linkage equilibrium among loci in sample population individuals. Results We show that the algorithm can assign sample individuals highly accurately to their corresponding ethnic groups in our tests using HapMap SNP data and it is also robust to admixed populations when tested with Perlegen SNP data. Moreover, it can detect fine-scale population structure as subtle as that between Chinese and Japanese by using genome-wide high-diversity SNP loci. Conclusion The algorithm provides an alternative approach to the popular STRUCTURE program, especially for fine-scale population structure detection in genome-wide association studies. This is the first successful separation of Chinese and Japanese samples using random SNP loci with high statistical support.

  17. Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd Clusters in MOF-74

    DEFF Research Database (Denmark)

    Vilhelmsen, Lasse; Walton, Krista S.; Sholl, David S.

    2012-01-01

    is just as important for nanocluster adsorption as open Zn or Mg metal sites. Using the large number of clusters generated by the GA, we developed a systematic method for predicting the mobility of adsorbed clusters. Through the investigation of diffusion paths a relationship between the cluster......Understanding the adsorption and mobility of metal–organic framework (MOF)-supported metal nanoclusters is critical to the development of these catalytic materials. We present the first theoretical investigation of Au-, Pd-, and AuPd-supported clusters in a MOF, namely MOF-74. We combine density...... functional theory (DFT) calculations with a genetic algorithm (GA) to reliably predict the structure of the adsorbed clusters. This approach allows comparison of hundreds of adsorbed configurations for each cluster. From the investigation of Au8, Pd8, and Au4Pd4 we find that the organic part of the MOF...

  18. Secondary structure of bovine albumin as studied by polarization-sensitive multiplex CARS spectroscopy

    NARCIS (Netherlands)

    Voroshilov, A.; Voroshilov, Artemy; Otto, Cornelis; Greve, Jan

    1996-01-01

    The first application of polarization-sensitive multiplex coherent anti-Stokes Raman spectroscopy (MCARS) in the absence of resonance enhancement to the resolution of the secondary structure of a protein in solution is reported. Polarization MCARS spectra of bovine albumin in D2O were obtained in

  19. Extracting structural features of rat sciatic nerve using polarization-sensitive spectral domain optical coherence tomography

    NARCIS (Netherlands)

    Islam, M.S.; Oliveira, M.C.; Wang, Y.; Henry, F.P.; Randolph, M.A.; Park, B. H.; de Boer, J.F.

    2012-01-01

    We present spectral domain polarization-sensitive optical coherence tomography (SD PS-OCT) imaging of peripheral nerves. Structural and polarization-sensitive OCT imaging of uninjured rat sciatic nerves was evaluated both qualitatively and quantitatively. OCT and its functional extension, PS-OCT,

  20. Functional clustering in hippocampal cultures: relating network structure and dynamics

    International Nuclear Information System (INIS)

    Feldt, S; Dzakpasu, R; Olariu, E; Żochowski, M; Wang, J X; Shtrahman, E

    2010-01-01

    In this work we investigate the relationship between gross anatomic structural network properties, neuronal dynamics and the resultant functional structure in dissociated rat hippocampal cultures. Specifically, we studied cultures as they developed under two conditions: the first supporting glial cell growth (high glial group), and the second one inhibiting it (low glial group). We then compared structural network properties and the spatio-temporal activity patterns of the neurons. Differences in dynamics between the two groups could be linked to the impact of the glial network on the neuronal network as the cultures developed. We also implemented a recently developed algorithm called the functional clustering algorithm (FCA) to obtain the resulting functional network structure. We show that this new algorithm is useful for capturing changes in functional network structure as the networks evolve over time. The FCA detects changes in functional structure that are consistent with expected dynamical differences due to the impact of the glial network. Cultures in the high glial group show an increase in global synchronization as the cultures age, while those in the low glial group remain locally synchronized. We additionally use the FCA to quantify the amount of synchronization present in the cultures and show that the total level of synchronization in the high glial group is stronger than in the low glial group. These results indicate an interdependence between the glial and neuronal networks present in dissociated cultures

  1. Galaxy clusters, type Ia supernovae and the fine structure constant

    Energy Technology Data Exchange (ETDEWEB)

    Holanda, R.F.L. [Departamento de Física, Universidade Estadual da Paraíba, street Baraúnas, Campina Grande, PB, 58429-500 (Brazil); Busti, V.C. [Departamento de Física Matemática, Instituto de Física, Universidade de São Paulo, CP 66318, São Paulo, SP, CEP 05508-090 Brazil (Brazil); Colaço, L.R. [Departamento de Física, Universidade Federal de Campina Grande, street Aprígio Veloso, Campina Grande, PB, 58429-900 (Brazil); Alcaniz, J.S. [Observatório Nacional, Street José Cristino, Rio de Janeiro, RJ, 20921-400 (Brazil); Landau, S.J., E-mail: holanda@uepb.edu.br, E-mail: viniciusbusti@gmail.com, E-mail: colacolrc@gmail.com, E-mail: alcaniz@on.br, E-mail: slandau@df.uba.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Viamonte, Buenos Aires, 1053 Argentina (Argentina)

    2016-08-01

    As is well known, measurements of the Sunyaev-Zeldovich effect can be combined with observations of the X-ray surface brightness of galaxy clusters to estimate the angular diameter distance to these structures. In this paper, we show that this technique depends on the fine structure constant, α. Therefore, if α is a time-dependent quantity, e.g., α = α{sub 0}φ( z ), where φ is a function of redshift, we argue that current data do not provide the real angular diameter distance, D {sub A}( z ), to the cluster, but instead D {sub A}{sup data}( z ) = φ( z ){sup 2} D {sub A}( z ). We use this result to derive constraints on a possible variation of α for a class of dilaton runaway models considering a sample of 25 measurements of D {sub A}{sup data}( z ) in redshift range 0.023 < z < 0.784 and estimates of D {sub A}( z ) from current type Ia supernovae observations. We find no significant indication of variation of α with the present data.

  2. Electronic structure of Ni-- and Ni2--ethylene cluster complexes

    International Nuclear Information System (INIS)

    Basch, H.; Newton, M.D.; Moskowitz, J.W.

    1978-01-01

    The electronic structure of metal cluster--ethylene complexes has been investigated by carrying out ab initio bonding pair-correlated, self-consistent field, and configuration interaction (CI) calculations on the NiC 2 H 4 and Ni 2 C 2 H 4 species. The π-NiC 2 H 4 and π-Ni 2 C 2 H 4 cluster complexes are found to be bound, the former only with CI, while disigma-Ni 2 C 2 H 4 has only a repulsive Ni 2 --C 2 H 4 ground state potential curve. The bonding in the π-type cluster complexes can be described as follows: The metal atom configuration is 3d 9 4s 1 with the 4s hybridized (by the metal 4p) away from the ethylene molecule, thereby allowing the π orbital to form a dative sigma bond with the metal atom. The bonding interaction is promoted by the presence of a second nickel atom behind the first one, leading to a 4s orbital electron deficiency of the bonded nickel atom and thus making this nickel atom a better electron acceptor. Back donation from the occupied metal 3d into the ethylene π* molecular orbital also takes place to some extent, and thus both features of the classical Dewar--Chatt--Duncanson model are observed. The π-Ni 2 C 2 H 4 species is analyzed in terms of the addition of a bare nickel atom to a π-NiC 2 H 4 cluster complex, with concomitant stabilization of the orbitals of the bonded nickel atom. A study of the excited electronic states of π-NiC 2 H 4 shows that low-lying 4s→π* and 3d→π* (M→L) charge transfer transitions are predicted. The former is not observed experimentally, probably due to the diffuse nature of the 4s orbital. The relationship between small cluster--ethylene complex systems and ethylene chemisorption on a nickel metal surface is discussed

  3. Studies of nuclear structure via polarization transfer experiments

    International Nuclear Information System (INIS)

    Moss, J.M.

    1985-01-01

    Inelastic scattering and charge exchange reactions at medium energies are discussed. Theoretical treatments of these phenomena based on the Dirac equation are presented. A LAMPF experiment in which polarization observables were employed in the search for collective effects in the nuclear pion field is discussed. This experiment is compared with the EMC (European Muon Collaboration) effect. 37 refs., 11 figs

  4. Euphausiid population structure and grazing in the Antarctic Polar ...

    African Journals Online (AJOL)

    The daily ration estimates of autotrophic carbon for the euphausiids suggest that phytoplankton represent a minor component in their diets, with only the sub-adult E. vallentini consuming sufficient phytoplankton to meet their daily carbon requirements. Keywords: euphausiid; ingestion; Polar Frontal Zone; population ...

  5. Formation of global energy minimim structures in the growth process of Lennard-Jones clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Koshelev, Andrey; Shutovich, Andrey

    2003-01-01

    that in this way all known global minimum structures of the Lennard-Jones (LJ) clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic numbers sequence for the clusters of noble gases atoms and compare...

  6. The Structure of the Young Star Cluster NGC 6231. II. Structure, Formation, and Fate

    Science.gov (United States)

    Kuhn, Michael A.; Getman, Konstantin V.; Feigelson, Eric D.; Sills, Alison; Gromadzki, Mariusz; Medina, Nicolás; Borissova, Jordanka; Kurtev, Radostin

    2017-12-01

    The young cluster NGC 6231 (stellar ages ˜2-7 Myr) is observed shortly after star formation activity has ceased. Using the catalog of 2148 probable cluster members obtained from Chandra, VVV, and optical surveys (Paper I), we examine the cluster’s spatial structure and dynamical state. The spatial distribution of stars is remarkably well fit by an isothermal sphere with moderate elongation, while other commonly used models like Plummer spheres, multivariate normal distributions, or power-law models are poor fits. The cluster has a core radius of 1.2 ± 0.1 pc and a central density of ˜200 stars pc-3. The distribution of stars is mildly mass segregated. However, there is no radial stratification of the stars by age. Although most of the stars belong to a single cluster, a small subcluster of stars is found superimposed on the main cluster, and there are clumpy non-isotropic distributions of stars outside ˜4 core radii. When the size, mass, and age of NGC 6231 are compared to other young star clusters and subclusters in nearby active star-forming regions, it lies at the high-mass end of the distribution but along the same trend line. This could result from similar formation processes, possibly hierarchical cluster assembly. We argue that NGC 6231 has expanded from its initial size but that it remains gravitationally bound.

  7. (Electronic structure and reactivities of transition metal clusters)

    Energy Technology Data Exchange (ETDEWEB)

    1992-01-01

    The following are reported: theoretical calculations (configuration interaction, relativistic effective core potentials, polyatomics, CASSCF); proposed theoretical studies (clusters of Cu, Ag, Au, Ni, Pt, Pd, Rh, Ir, Os, Ru; transition metal cluster ions; transition metal carbide clusters; bimetallic mixed transition metal clusters); reactivity studies on transition metal clusters (reactivity with H{sub 2}, C{sub 2}H{sub 4}, hydrocarbons; NO and CO chemisorption on surfaces). Computer facilities and codes to be used, are described. 192 refs, 13 figs.

  8. Fast large-scale clustering of protein structures using Gauss integrals

    DEFF Research Database (Denmark)

    Harder, Tim; Borg, Mikael; Boomsma, Wouter

    2011-01-01

    trajectories. Results: We present Pleiades, a novel approach to clustering protein structures with a rigorous mathematical underpinning. The method approximates clustering based on the root mean square deviation by rst mapping structures to Gauss integral vectors – which were introduced by Røgen and co......-workers – and subsequently performing K-means clustering. Conclusions: Compared to current methods, Pleiades dramatically improves on the time needed to perform clustering, and can cluster a signicantly larger number of structures, while providing state-ofthe- art results. The number of low energy structures generated...

  9. Surface chemistry and electronic structure of nonpolar and polar GaN films

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, Monu; Krishna, T.C. Shibin; Aggarwal, Neha; Gupta, Govind, E-mail: govind@nplindia.org

    2015-08-01

    Highlights: • Surface chemistry and electronic structure of polar and nonpolar GaN is reported. • Influence of polarization on electron affinity of p & np GaN films is investigated. • Correlation between surface morphology and polarity has been deduced. - Abstract: Photoemission and microscopic analysis of nonpolar (a-GaN/r-Sapphire) and polar (c-GaN/c-Sapphire) epitaxial gallium nitride (GaN) films grown via RF-Molecular Beam Epitaxy is reported. The effect of polarization on surface properties like surface states, electronic structure, chemical bonding and morphology has been investigated and correlated. It was observed that polarization lead to shifts in core level (CL) as well as valence band (VB) spectra. Angle dependent X-ray Photoelectron Spectroscopic analysis revealed higher surface oxide in polar GaN film compared to nonpolar GaN film. On varying the take off angle (TOA) from 0° to 60°, the Ga−O/Ga−N ratio varied from 0.11–0.23 for nonpolar and 0.17–0.36 for polar GaN film. The nonpolar film exhibited N-face polarity while Ga-face polarity was perceived in polar GaN film due to the inherent polarization effect. Polarization charge compensated surface states were observed on the polar GaN film and resulted in downward band bending. Ultraviolet photoelectron spectroscopic measurements revealed electron affinity and ionization energy of 3.4 ± 0.1 eV and 6.8 ± 0.1 eV for nonpolar GaN film and 3.8 ± 0.1 eV and 7.2 ± 0.1 eV for polar GaN film respectively. Field Emission Scanning Electron Microscopy measurements divulged smooth morphology with pits on polar GaN film. The nonpolar film on the other hand showed pyramidal structures having facets all over the surface.

  10. Size and composition dependence of the frozen structures in Co-based bimetallic clusters

    International Nuclear Information System (INIS)

    Li, Guojian; Wang, Qiang; Cao, Yongze; Du, Jiaojiao; He, Jicheng

    2012-01-01

    This Letter studies the size-dependent freezing of Co, Co–Ni, and Co–Cu clusters by using molecular dynamics with embedded atom method. Size effect occurs in these three types of clusters. The clusters with large sizes always freeze to form their bulk-like structures. However, the frozen structures for small sizes are generally related to their compositions. The icosahedral clusters are formed for Co clusters (for ⩽3.2 nm diameter) and also for Co–Ni clusters but at a larger size range (for ⩽4.08 nm). Upon the Co–Cu clusters, decahedral structure is obtained for small size (for 2.47 nm). The released energy induced the structural transformation plays a key role in the frozen structures. These results indicate that the preformed clusters with special structures can be tuned by controlling their compositions and sizes. -- Highlights: ► The size effect occurs in the Co, Co–Ni, and Co–Cu clusters. ► The clusters with large sizes always freeze to form their bulk-like structures. ► The frozen structures for small sizes are generally related to their compositions. ► Icosahedron is formed for Co and also for Co–Ni but at a larger size range. ► Upon the Co–Cu clusters, decahedral structure is obtained for small size.

  11. Structures and dynamical properties of Cn, Sin, Gen, and Snn clusters with n up to 13

    International Nuclear Information System (INIS)

    Lu, Zhong-Yi; Wang, Cai-Zhuang; Ho, Kai-Ming

    2000-01-01

    Car-Parrinello molecular dynamics simulated annealings were carried out for clusters Si n , Ge n , and Sn n (n≤13). We investigate the temperature regions in which these clusters transform from a ''liquidlike'' phase to a ''solidlike'' phase, and then from the ''solidlike'' phase to the ground-state structures. Additional simulated annealing was also performed for the cluster C 13 which is selected as a prototype of small carbon clusters. In addition to the discovery of structures for Sn and Ge clusters, our simulation results also provide insights into the dynamics of cluster formation. (c) 2000 The American Physical Society

  12. α cluster structures in unbound states in 19Ne

    Science.gov (United States)

    Otani, Reiji; Iwasaki, Masataka; Ito, Makoto

    2016-06-01

    Cluster structures in 19Ne are studied by the microscopic and macroscopic cluster models. In the microscopic calculation, the coupled-channels problem of (3He+16O) + (α+15O) is solved, and the adiabatic energy surfaces, which are the series of the energy eigenvalues as a function of the He-O distance, are investigated. In the adiabatic energy curves, the several local minima are generated in the spatial region of the small core distance, where the neutron hole inside of the He or O nucleus is strongly coupled to the residual nuclei. The energy spectra, which are constructed from the strong coupling states, nicely reproduce the the low-lying energy levels in the 19Ne nucleus. In the macroscopic approach, the α + 15O potential is evaluated from the elastic scattering of the α + 15N system, and the resonant levels of the α + 15O system are calculated under the absorbing boundary condition. The potential model predicts the existence of the resonances above the α threshold, which has a weak-coupling scheme of the α particle and one hole inside of the 16O nucleus. The extended microscopic calculations of (3He+16O) + (α+15O) + (5He+14O) are performed in order to see the coupling effect of the 5p-2h configuration, which corresponds to the shell model limit of the 5He + 14O cluster configuration. The extended calculation suggests that the 5He + 14O configuration plays an important role on the formation of the 3/2+ resonance at 0.5 MeV with respect to the α threshold.

  13. Structural profiles of human miRNA families from pairwise clustering

    DEFF Research Database (Denmark)

    Kaczkowski, Bogumil; Þórarinsson, Elfar; Reiche, Kristin

    2009-01-01

    secondary structure already predicted, little is known about the patterns of structural conservation among pre-miRNAs. We address this issue by clustering the human pre-miRNA sequences based on pairwise, sequence and secondary structure alignment using FOLDALIGN, followed by global multiple alignment...... of obtained clusters by WAR. As a result, the common secondary structure was successfully determined for four FOLDALIGN clusters: the RF00027 structural family of the Rfam database and three clusters with previously undescribed consensus structures. Availability: http://genome.ku.dk/resources/mirclust...

  14. Where Water is Oxidized to Dioxygen: Structure of the Photosynthetic Mn4Ca Cluster from X-ray Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yano, Junko; Yano, Junko; Yachandra, Vittal K.

    2007-10-24

    Light-driven oxidation of water to dioxygen in plants, algae and cyanobacteria iscatalyzed within photosystem II (PS II) by a Mn4Ca cluster. Although the cluster has been studied by many different methods, the structure and the mechanism have remained elusive. X-ray absorption and emission spectroscopy and EXAFS studies have been particularly useful in probing the electronic and geometric structure, and the mechanism of the water oxidation reaction. Recent progress, reviewed here, includes polarized X-ray absorption spectroscopy measurements of PS II single crystals. Analysis of those results has constrained the Mn4Ca cluster geometry to a setof three similar high-resolution structures. The structure of the cluster from the present study is unlike either the 3.0 or 3.5 Angstrom-resolution X-ray structures or other previously proposed models. The differences between the models derived from X-rayspectroscopy and crystallography are predominantly because of damage to the Mn4Ca cluster by X-rays under the conditions used for structure determination by X-ray crystallography. X-ray spectroscopy studies are also used for studying the changes in the structure of the Mn4Ca catalytic center as it cycles through the five intermediate states known as the Si-states (i=0-4). The electronic structure of the Mn4Ca cluster has been studied more recently using resonant inelastic X-ray scattering spectroscopy (RIXS), in addition to the earlier X-ray absorption and emission spectroscopy methods. These studies are revealing that the assignment of formaloxidation states is overly simplistic. A more accurate description should consider the charge density on the Mn atoms that includes the covalency of the bonds and delocalization of the charge over the cluster. The geometric and electronic structure of the Mn4Ca cluster in the S-states derived from X-ray spectroscopy are leading to a detailed understanding of the mechanism of the O-O bond formation during the photosynthetic water

  15. Polarization dependence of the metamagnetic resonance of cut-wire-pair structure by using plasmon hybridization

    International Nuclear Information System (INIS)

    Dung, Nguyen Van; Yoo, Young Joon; Lee, Young Pak; Tung, Nguyen Thanh; Tung, Bui Son; Lam, Vu Dinh

    2014-01-01

    The influence of lattice constants on the electromagnetic behavior of a cut-wire-pair (CWP) structure has been elucidated. In this report, we performed both simulations and experiments to determine the influence of polarization on the metamagnetic resonance of the CWP structure. The key finding is the result of an investigation on the plasmon hybridization between the two CWs, which showed that the polarization of the incident wave was affected. Good agreement between numerical simulation and measurement is achieved.

  16. FCC046: A CANDIDATE GASEOUS POLAR RING DWARF ELLIPTICAL GALAXY IN THE FORNAX CLUSTER

    Energy Technology Data Exchange (ETDEWEB)

    De Rijcke, S.; Buyle, P.; Koleva, M. [Department of Physics and Astronomy, Ghent University, Krijgslaan 281 S9, B-9000 Ghent (Belgium)

    2013-06-20

    FCC046 is a Fornax Cluster dwarf elliptical galaxy. Optical observations have shown that this galaxy, besides an old and metal-poor stellar population, also contains a very young centrally concentrated population and is actively forming stars, albeit at a very low level. Here, we report on 21 cm observations of FCC046 with the Australia Telescope Compact Array which we conducted in the course of a small survey of Fornax Cluster early-type dwarf galaxies. We have discovered a {approx}10{sup 7} M{sub Sun} H I cloud surrounding FCC046. We show that the presence of this significant gas reservoir offers a concise explanation for this galaxy's optical morphological and kinematical properties. Surprisingly, the H I gas, as evidenced by its morphology and its rotational motion around the galaxy's optical major axis, is kinematically decoupled from the galaxy's stellar body. This is the first time such a ring of gaseous material in minor-axis rotation is discovered around a dwarf galaxy.

  17. Structure and Stability of GeAun, n = 1-10 clusters: A Density Functional Study

    International Nuclear Information System (INIS)

    Priyanka,; Dharamvir, Keya; Sharma, Hitesh

    2011-01-01

    The structures of Germanium doped gold clusters GeAu n (n = 1-10) have been investigated using ab initio calculations based on density functional theory (DFT). We have obtained ground state geometries of GeAu n clusters and have it compared with Silicon doped gold clusters and pure gold clusters. The ground state geometries of the GeAu n clusters show patterns similar to silicon doped gold clusters except for n = 5, 6 and 9. The introduction of germanium atom increases the binding energy of gold clusters. The binding energy per atom of germanium doped cluster is smaller than the corresponding silicon doped gold cluster. The HUMO-LOMO gap for Au n Ge clusters have been found to vary between 0.46 eV-2.09 eV. The mullikan charge analysis indicates that charge of order of 0.1e always transfers from germanium atom to gold atom.

  18. Detecting Changing Polarization Structures in Sagittarius A* with High Frequency VLBI

    Science.gov (United States)

    Fish, Vincent L.; Doeleman, Sheperd S.; Broderick, Avery E.; Loeb, Abraham; Rogers, Alan E. E.

    2009-12-01

    Sagittarius A* is the source of near infrared, X-ray, radio, and (sub)millimeter emission associated with the supermassive black hole at the Galactic Center. In the submillimeter regime, Sgr A* exhibits time-variable linear polarization on timescales corresponding to errors. Although the source-integrated linear polarization fraction in the models is typically only a few percent, the linear polarization fraction on small angular scales can be much higher, enabling the detection of changes in the polarimetric structure of Sgr A* on a wide variety of baselines. The shortest baselines track the source-integrated linear polarization fraction, while longer baselines are sensitive to polarization substructures that are beam-diluted by connected-element interferometry. The detection of periodic variability in source polarization should not be significantly affected even if instrumental polarization terms cannot be calibrated out. As more antennas are included in the (sub)millimeter-VLBI array, observations with full polarization will provide important new diagnostics to help disentangle intrinsic source polarization from Faraday rotation effects in the accretion and outflow region close to the black hole event horizon.

  19. Fermi liquid, clustering, and structure factor in dilute warm nuclear matter

    Science.gov (United States)

    Röpke, G.; Voskresensky, D. N.; Kryukov, I. A.; Blaschke, D.

    2018-02-01

    Properties of nuclear systems at subsaturation densities can be obtained from different approaches. We demonstrate the use of the density autocorrelation function which is related to the isothermal compressibility and, after integration, to the equation of state. This way we connect the Landau Fermi liquid theory well elaborated in nuclear physics with the approaches to dilute nuclear matter describing cluster formation. A quantum statistical approach is presented, based on the cluster decomposition of the polarization function. The fundamental quantity to be calculated is the dynamic structure factor. Comparing with the Landau Fermi liquid theory which is reproduced in lowest approximation, the account of bound state formation and continuum correlations gives the correct low-density result as described by the second virial coefficient and by the mass action law (nuclear statistical equilibrium). Going to higher densities, the inclusion of medium effects is more involved compared with other quantum statistical approaches, but the relation to the Landau Fermi liquid theory gives a promising approach to describe not only thermodynamic but also collective excitations and non-equilibrium properties of nuclear systems in a wide region of the phase diagram.

  20. On the electronic and geometrical structures of small atomic clusters

    International Nuclear Information System (INIS)

    Malrieu, J.P.; Maynau, D.

    1987-01-01

    This paper recalls the main challenges and difficulties of the theoretical study of small clusters of atoms. It briefly summarizes some informations concerning rare-gas clusters and clusters of normal elements such as C or Si. The main discussion is devoted to the small clusters of the simplest metal (Li), comparing the agreement and discrepancies between two crude models - the jellium model and the tight-binding one - with the most refined ab initio calculations. 28 refs

  1. Cluster decay analysis and related structure effects of fissionable ...

    Indian Academy of Sciences (India)

    2015-08-01

    Aug 1, 2015 ... Collective clusterization approach of dynamical cluster decay model (DCM) has been ... fusion–fission process resulting in the emission of symmetric and/or ... represents the relative separation distance between two fragments or clusters ... decay constant λ or decay half-life T1/2 is defined as λ = (ln 2/T1/2) ...

  2. Electronic shell structure in multiply charged silver clusters

    International Nuclear Information System (INIS)

    Kandler, O.; Athanassenas, K.; Echt, O.; Kreisle, D.; Leisner, T.; Recknagel, E.

    1991-01-01

    Silver clusters are generated by standard laser vaporization technique and ionized via multiphoton ionization. Time-of-flight mass spectrometry reveals singly, doubly and triply charged clusters, Ag n z+ (z=1, 2, 3). The spectra show, for all charge states, intensity variations, indicating enhanced stabilities for cluster sizes with closed electronic configurations in accord with the spherical jellium model. (orig.)

  3. Exploring the Effects of Cloud Vertical Structure on Cloud Microphysical Retrievals based on Polarized Reflectances

    Science.gov (United States)

    Miller, D. J.; Zhang, Z.; Platnick, S. E.; Ackerman, A. S.; Cornet, C.; Baum, B. A.

    2013-12-01

    A polarized cloud reflectance simulator was developed by coupling an LES cloud model with a polarized radiative transfer model to assess the capabilities of polarimetric cloud retrievals. With future remote sensing campaigns like NASA's Aerosols/Clouds/Ecosystems (ACE) planning to feature advanced polarimetric instruments it is important for the cloud remote sensing community to understand the retrievable information available and the related systematic/methodical limitations. The cloud retrieval simulator we have developed allows us to probe these important questions in a realistically relevant test bed. Our simulator utilizes a polarized adding-doubling radiative transfer model and an LES cloud field from a DHARMA simulation (Ackerman et al. 2004) with cloud properties based on the stratocumulus clouds observed during the DYCOMS-II field campaign. In this study we will focus on how the vertical structure of cloud microphysics can influence polarized cloud effective radius retrievals. Numerous previous studies have explored how retrievals based on total reflectance are affected by cloud vertical structure (Platnick 2000, Chang and Li 2002) but no such studies about the effects of vertical structure on polarized retrievals exist. Unlike the total cloud reflectance, which is predominantly multiply scattered light, the polarized reflectance is primarily the result of singly scattered photons. Thus the polarized reflectance is sensitive to only the uppermost region of the cloud (tau~influencer on the microphysical development of cloud droplets, can be potentially studied with polarimetric retrievals.

  4. A novel fibrous duct structure discovered in the brain meninges by using polarized light microscopy

    Science.gov (United States)

    Nam, Min-Ho; Jung, Sharon Jiyoon; Soh, Kwang-Sup; Lim, Jaekwan; Seo, Eunseok; Lim, Jun; Baek, Miok; Lee, Sang Joon

    2016-05-01

    We have previously reported the discovery of a novel fibrous structure (NFS) consisting of unidirectionally arranged collagen fibers in the spinal pia mater. Due to its unique structure, it was easily detected using polarized light microscopy. In the current study, we describe the discovery of a similar NFS in the brain meninges of rats by using polarized light microscopy. This NFS is located beneath the superior sagittal sinus. Initially, we systemically analyzed the polarization properties of the NFS. The change in the light intensity of the NFS, with respect to the polarization angle, was eight times greater than that of blood vessels, showing that the collagen fibers are oriented in a particular direction with almost perfect parallelism (0.99). The orientation angle of the polarization ellipse confirmed the orientation of the collagen fibers in the NFS. Histological studies further confirmed that the unidirectionally arranged collagen fibers were responsible for this distinct polarization property. Surprisingly, X-ray microtomography and 3D confocal imaging revealed that the NFS contains within it a duct structure, a putative primo vessel. In conclusion, we report a NFS in the brain meninges, detected by using polarized light microscopy, that provides space for a putative primo vessel, not a blood vessel.

  5. Self-ordering of nontrivial topological polarization structures in nanoporous ferroelectrics.

    Science.gov (United States)

    Van Lich, Le; Shimada, Takahiro; Wang, Jie; Kitamura, Takayuki

    2017-10-19

    Topological field structures, such as skyrmions, merons, and vortices, are important features found in ordered systems with spontaneously broken symmetry. A plethora of topological field structures have been discovered in magnetic and ordered soft matter systems due to the presence of inherent chiral interactions, and this has provided a fruitful platform for unearthing additional groundbreaking functionalities. However, despite being one of the most important classes of ordered systems, ferroelectrics scarcely form topological polarization structures due to their lack of intrinsic chiral interactions. In the present study, we demonstrate using multiphysics phase-field modelling based on the Ginzburg-Landau theory that a rich assortment of nontrivial topological polarization structures, including hedgehogs, antivortices, multidirectional vortices, and vortex arrays, can be spontaneously formed in three-dimensional nanoporous ferroelectric structures. We realize that confining ferroelectrics to trivial geometries that are incompatible with the orientation symmetry may impose extrinsic frustration to the polarization field through the enhancement of depolarization fields at free porous surfaces. This frustration gives rise to symmetry breaking, resulting in the formation of nontrivial topological polarization structures as the ground state. We further topologically characterize the local accommodation of polarization structures by viewing them in a new perspective, in which polarization ordering can be mapped on the order parameter space, according to the topological theory of defects and homotopy theory. The results indicate that the nanoporous structures contain composite topological objects composed of two or more elementary topological polarization structures. The present study therefore offers a playground for exploring novel physical phenomena in ferroelectric systems as well as a novel nanoelectronics characterization platform for future topology

  6. Electronic structure and properties of designer clusters and cluster-assemblies

    International Nuclear Information System (INIS)

    Khanna, S.N.; Jena, P.

    1995-01-01

    Using self-consistent calculations based on density functional theory, we demonstrate that electronic shell filling and close atomic packing criteria can be used to design ultra-stable clusters. Interaction of these clusters with each other and with gas atoms is found to be weak confirming their chemical inertness. A crystal composed of these inert clusters is expected to have electronic properties that are markedly different from crystals where atoms are the building blocks. The recent observation of ferromagnetism in potassium clusters assembled in zeolite cages is discussed. (orig.)

  7. MAGNETIC STRUCTURES IN GAMMA-RAY BURST JETS PROBED BY GAMMA-RAY POLARIZATION

    Energy Technology Data Exchange (ETDEWEB)

    Yonetoku, Daisuke; Murakami, Toshio; Morihara, Yoshiyuki; Takahashi, Takuya; Wakashima, Yudai; Yonemochi, Hajime; Sakashita, Tomonori; Fujimoto, Hirofumi; Kodama, Yoshiki [College of Science and Engineering, School of Mathematics and Physics, Kanazawa University, Kakuma, Kanazawa, Ishikawa 920-1192 (Japan); Gunji, Shuichi; Toukairin, Noriyuki [Department of Physics, Faculty of Science, Yamagata University, 1-4-12, Koshirakawa, Yamagata, Yamagata 990-8560 (Japan); Mihara, Tatehiro [Cosmic Radiation Laboratory, RIKEN, 2-1, Hirosawa, Wako City, Saitama 351-0198 (Japan); Toma, Kenji, E-mail: yonetoku@astro.s.kanazawa-u.ac.jp [Department of Earth and Space Science, Osaka University, Toyonaka 560-0043 (Japan)

    2012-10-10

    We report polarization measurements in two prompt emissions of gamma-ray bursts, GRB 110301A and GRB 110721A, observed with the gamma-ray burst polarimeter (GAP) on borad the IKAROS solar sail mission. We detected linear polarization signals from each burst with polarization degree of {Pi} = 70 {+-} 22% with statistical significance of 3.7{sigma} for GRB 110301A, and {Pi} = 84{sup +16}{sub -28}% with 3.3{sigma} confidence level for GRB 110721A. We did not detect any significant change of polarization angle. These two events had shorter durations and dimmer brightness compared with GRB 100826A, which showed a significant change of polarization angle, as reported in Yonetoku et al. Synchrotron emission model can be consistent with the data of the three GRBs, while the photospheric quasi-thermal emission model is not favored. We suggest that magnetic field structures in the emission region are globally ordered fields advected from the central engine.

  8. Unusual polar filament structure in two microsporidia from water reservoirs with radionuclide and organic pollution

    International Nuclear Information System (INIS)

    Ovcharenko, M.; Molloy, D.; Wita, I.

    1998-01-01

    Two species of microsporidia with the unusual polar filament structure were found in Cricotopus silvestris and Microtendipes pedellus larvae which were collected near the zone of influence of the Chernobyl atomic power station (Ukraine) and from a high polluted pond in the Mazurian region of Poland. The first microsporidium had separate unikaryotic spores and was assigned to the family Unikaryonidae Sprague. The diameter of the middle coil of the triple-coiled polar filament of this microsporidium was larger than its two other coils. The observed polar filament was thus neither of isofilar nor of the classical anisofilar type. The second polysporoblastic microsporidium has unikaryotic spores and an uncoiled polar filament and was placed in the family Thelohaniidae Hazard and Oldacre. The rare single macrospores of this microsporidium have a double set of the polar filament complex. The relationship between ultrastructural features of microsporidian spores and water pollution is discussed. (author)

  9. DETECTING CHANGING POLARIZATION STRUCTURES IN SAGITTARIUS A* WITH HIGH FREQUENCY VLBI

    Energy Technology Data Exchange (ETDEWEB)

    Fish, Vincent L; Doeleman, Sheperd S; Rogers, Alan E. E. [Massachusetts Institute of Technology, Haystack Observatory, Route 40, Westford, MA 01886 (United States); Broderick, Avery E [Canadian Institute for Theoretical Astrophysics, University of Toronto, 60 St. George Street, Toronto, ON M5S 3H8 (Canada); Loeb, Abraham [Institute for Theory and Computation, Harvard University, Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States)

    2009-12-01

    Sagittarius A* is the source of near infrared, X-ray, radio, and (sub)millimeter emission associated with the supermassive black hole at the Galactic Center. In the submillimeter regime, Sgr A* exhibits time-variable linear polarization on timescales corresponding to <10 Schwarzschild radii of the presumed 4 x 10{sup 6} M {sub sun} black hole. In previous work, we demonstrated the potential for total-intensity (sub)millimeter-wavelength very long baseline interferometry (VLBI) to detect time-variable-and periodic-source structure changes in the Sgr A* black hole system using nonimaging analyses. Here, we extend this work to include full polarimetric VLBI observations. We simulate full-polarization (sub)millimeter VLBI data of Sgr A* using a hot spot model that is embedded within an accretion disk, with emphasis on nonimaging polarimetric data products that are robust against calibration errors. Although the source-integrated linear polarization fraction in the models is typically only a few percent, the linear polarization fraction on small angular scales can be much higher, enabling the detection of changes in the polarimetric structure of Sgr A* on a wide variety of baselines. The shortest baselines track the source-integrated linear polarization fraction, while longer baselines are sensitive to polarization substructures that are beam-diluted by connected-element interferometry. The detection of periodic variability in source polarization should not be significantly affected even if instrumental polarization terms cannot be calibrated out. As more antennas are included in the (sub)millimeter-VLBI array, observations with full polarization will provide important new diagnostics to help disentangle intrinsic source polarization from Faraday rotation effects in the accretion and outflow region close to the black hole event horizon.

  10. DETECTING CHANGING POLARIZATION STRUCTURES IN SAGITTARIUS A* WITH HIGH FREQUENCY VLBI

    International Nuclear Information System (INIS)

    Fish, Vincent L.; Doeleman, Sheperd S.; Rogers, Alan E. E.; Broderick, Avery E.; Loeb, Abraham

    2009-01-01

    Sagittarius A* is the source of near infrared, X-ray, radio, and (sub)millimeter emission associated with the supermassive black hole at the Galactic Center. In the submillimeter regime, Sgr A* exhibits time-variable linear polarization on timescales corresponding to 6 M sun black hole. In previous work, we demonstrated the potential for total-intensity (sub)millimeter-wavelength very long baseline interferometry (VLBI) to detect time-variable-and periodic-source structure changes in the Sgr A* black hole system using nonimaging analyses. Here, we extend this work to include full polarimetric VLBI observations. We simulate full-polarization (sub)millimeter VLBI data of Sgr A* using a hot spot model that is embedded within an accretion disk, with emphasis on nonimaging polarimetric data products that are robust against calibration errors. Although the source-integrated linear polarization fraction in the models is typically only a few percent, the linear polarization fraction on small angular scales can be much higher, enabling the detection of changes in the polarimetric structure of Sgr A* on a wide variety of baselines. The shortest baselines track the source-integrated linear polarization fraction, while longer baselines are sensitive to polarization substructures that are beam-diluted by connected-element interferometry. The detection of periodic variability in source polarization should not be significantly affected even if instrumental polarization terms cannot be calibrated out. As more antennas are included in the (sub)millimeter-VLBI array, observations with full polarization will provide important new diagnostics to help disentangle intrinsic source polarization from Faraday rotation effects in the accretion and outflow region close to the black hole event horizon.

  11. Wave particle interactions in the high-altitude polar cusp: a Cluster case study

    Directory of Open Access Journals (Sweden)

    B. Grison

    2005-12-01

    Full Text Available On 23 March 2002, the four Cluster spacecraft crossed in close configuration (~100 km separation the high-altitude (10 RE cusp region. During a large part of the crossing, the STAFF and EFW instruments have detected strong electromagnetic wave activity at low frequencies, especially when intense field-aligned proton fluxes were detected by the CIS/HIA instrument. In all likelihood, such fluxes correspond to newly-reconnected field lines. A focus on one of these ion injection periods highlights the interaction between waves and protons. The wave activity has been investigated using the k-filtering technique. Experimental dispersion relations have been built in the plasma frame for the two most energetic wave modes. Results show that kinetic Alfvén waves dominate the electromagnetic wave spectrum up to 1 Hz (in the spacecraft frame. Above 0.8 Hz, intense Bernstein waves are also observed. The close simultaneity observed between the wave and particle events is discussed as an evidence for local wave generation. A mechanism based on current instabilities is consistent with the observations of the kinetic Alfvén waves. A weak ion heating along the recently-opened field lines is also suggested from the examination of the ion distribution functions. During an injection event, a large plasma convection motion, indicative of a reconnection site location, is shown to be consistent with the velocity perturbation induced by the large-scale Alfvén wave simultaneously detected.

  12. Wave particle interactions in the high-altitude polar cusp: a Cluster case study

    Directory of Open Access Journals (Sweden)

    B. Grison

    2005-12-01

    Full Text Available On 23 March 2002, the four Cluster spacecraft crossed in close configuration (~100 km separation the high-altitude (10 RE cusp region. During a large part of the crossing, the STAFF and EFW instruments have detected strong electromagnetic wave activity at low frequencies, especially when intense field-aligned proton fluxes were detected by the CIS/HIA instrument. In all likelihood, such fluxes correspond to newly-reconnected field lines. A focus on one of these ion injection periods highlights the interaction between waves and protons. The wave activity has been investigated using the k-filtering technique. Experimental dispersion relations have been built in the plasma frame for the two most energetic wave modes. Results show that kinetic Alfvén waves dominate the electromagnetic wave spectrum up to 1 Hz (in the spacecraft frame. Above 0.8 Hz, intense Bernstein waves are also observed. The close simultaneity observed between the wave and particle events is discussed as an evidence for local wave generation. A mechanism based on current instabilities is consistent with the observations of the kinetic Alfvén waves. A weak ion heating along the recently-opened field lines is also suggested from the examination of the ion distribution functions. During an injection event, a large plasma convection motion, indicative of a reconnection site location, is shown to be consistent with the velocity perturbation induced by the large-scale Alfvén wave simultaneously detected.

  13. Polarized Raman study on the lattice structure of BiFeO3 films prepared by pulsed laser deposition

    KAUST Repository

    Yang, Yang; Yao, Yingbang; Zhang, Q.; Zhang, Xixiang

    2014-01-01

    Polarized Raman spectroscopy was used to study the lattice structure of BiFeO3 films on different substrates prepared by pulsed laser deposition. Interestingly, the Raman spectra of BiFeO3 films exhibit distinct polarization dependences

  14. THE STRUCTURE OF THE STAR-FORMING CLUSTER RCW 38

    Energy Technology Data Exchange (ETDEWEB)

    Winston, E. [ESA-ESTEC (SRE-SA), Keplerlaan 1, 2201 AZ Noordwijk ZH (Netherlands); Wolk, S. J.; Bourke, T. L.; Spitzbart, B. [Harvard Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Megeath, S. T. [Ritter Observatory, Department of Physics and Astronomy, University of Toledo, 2801 West Bancroft Avenue, Toledo, OH 43606 (United States); Gutermuth, R., E-mail: ewinston@rssd.esa.int [Five Colleges Astronomy Department, Smith College, Northampton, MA 01027 (United States)

    2011-12-20

    We present a study of the structure of the high-mass star-forming region RCW 38 and the spatial distribution of its young stellar population. Spitzer Infrared Array Camera (IRAC) photometry (3-8 {mu}m) is combined with Two Micron All Sky Survey near-IR data to identify young stellar objects (YSOs) by IR-excess emission from their circumstellar material. Chandra X-ray data are used to identify class III pre-main-sequence stars lacking circumstellar material. We identify 624 YSOs: 23 class 0/I and 90 flat spectrum protostars, 437 class II stars, and 74 class III stars. We also identify 29 (27 new) O star candidates over the IRAC field. Seventy-two stars exhibit IR-variability, including 7 class 0/I and 12 flat spectrum YSOs. A further 177 tentative candidates are identified by their location in the IRAC [3.6] versus [3.6]-[5.8] color-magnitude diagram. We find strong evidence of subclustering in the region. Three subclusters were identified surrounding the central cluster, with massive and variable stars in each subcluster. The central region shows evidence of distinct spatial distributions of the protostars and pre-main-sequence stars. A previously detected IR cluster, DB2001{sub O}bj36, has been established as a subcluster of RCW 38. This suggests that star formation in RCW 38 occurs over a more extended area than previously thought. The gas-to-dust ratio is examined using the X-ray derived hydrogen column density, N{sub H} and the K-band extinction, and found to be consistent with the diffuse interstellar medium, in contrast with Serpens and NGC 1333. We posit that the high photoionizing flux of massive stars in RCW 38 affects the agglomeration of the dust grains.

  15. Shell structures and chaos in nuclei and large metallic clusters

    International Nuclear Information System (INIS)

    Heiss, W.D.; University of the Witwatersrand, Johannesburg; Nazmitdinov, R.G.; Radu, S.; University of the Witwatersrand, Johannesburg

    1995-01-01

    A reflection-asymmetric deformed oscillator potential is analyzed from the classical and quantum mechanical point of view. The connection between occurrence of shell structures and classical periodic orbits is studied using the ''removal of resonances method'' in a classical analysis. In this approximation, the effective single particle potential becomes separable and the frequencies of the classical trajectories are easily determined. It turns out that the winding numbers calculated in this way are in good agreement with the ones found from the corresponding quantum mechanical spectrum using the particle number dependence of the fluctuating part of the total energy. When the octupole term is switched on it is found that prolate shapes are stable against chaos and can exhibit shells where spherical and oblate cases become chaotic. An attempt is made to explain this difference in the quantum mechanical context by looking at the distribution of exceptional points which results from the matrix structure of the respective Hamiltonians. In a similar way we analyze the modified Nilsson model and discuss its consequences for metallic clusters. (orig.)

  16. The Spin Structure of the Neutron Determined Using a Polarized He-3 Target

    Energy Technology Data Exchange (ETDEWEB)

    Middleton, H

    2004-01-06

    Described is a study of the internal spin structure of the neutron performed by measuring the asymmetry in spin-dependent deep inelastic scattering of polarized electrons from nuclear polarized {sup 3}He. Stanford Linear Accelerator experiment E142's sample of 400 million scattering events collected at beam energies between 19 and 26 GeV led to the most precise measurement of a nucleon spin structure function to date. The {sup 3}He target represents a major advance in polarized target technology, using the technique of spin exchange with optically pumped rubidium vapor to produce a typical {sup 3}He nuclear polarization of 34% in a 30cm long target cell with a gas density of 2.3 x 10{sup 20} cm{sup -3}. The target polarization was measured to {+-}7% using an Adiabatic Fast Passage NMR system calibrated with the thermal equilibrium polarization of the protons in a sample of water. The relatively high polarization and target thickness were the result of the development of large volume glass target cells which had inherent nuclear spin relaxation times for the {sup 3}He gas of as long as 70 hours. A target cell production procedure is presented which focuses on special glass blowing techniques to minimize surface interactions with the {sup 3}He nuclei and careful gas purification and vacuum system procedures to reduce relaxation inducing impurities.

  17. The vast polar structure of the Milky Way attains new members

    Energy Technology Data Exchange (ETDEWEB)

    Pawlowski, Marcel S. [Department of Astronomy, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106 (United States); Kroupa, Pavel, E-mail: marcel.pawlowski@case.edu [Helmholtz-Institut für Strahlen-und Kernphysik, Rheinische Friedrich-Wilhelms-Universität Bonn, Nussallee 14-16, D-53115 Bonn (Germany)

    2014-07-20

    The satellite galaxies of the Milky Way (MW) align with and preferentially orbit in a vast polar structure (VPOS), which also contains globular clusters (GCs) and stellar and gaseous streams. Similar alignments have been discovered around several other host galaxies. We test whether recently discovered objects in the MW halo, the satellite galaxy/GC transition object named PSO J174.0675-10.8774 or Crater and three stellar streams, are part of the VPOS. Crater is situated close to the VPOS. Incorporating the new object in the VPOS-plane fit slightly improves the alignment of the plane with other features such as the Magellanic stream and the average orbital plane of the satellites co-orbiting in the VPOS. We predict Crater's proper motion by assuming that it, too, orbits in the VPOS. One of the three streams aligns well with the VPOS. Surprisingly, it appears to lie in the exact same orbital plane as the Palomar 5 stream and shares its distance, suggesting a direct connection between the two. The stream also crosses close to the Fornax dwarf galaxy and is oriented approximately along the galaxy's direction of motion. The two other streams cannot align closely with the VPOS because they were discovered in the direction of M31/M33, which is outside of the satellite structure. The VPOS thus attains two new members. This further emphasizes that the highly anisotropic and correlated distribution of satellite objects requires an explanation beyond the suggestion that the MW satellite system is an extreme statistical outlier of a ΛCDM sub-halo system.

  18. Neutral Hydrogen Structures Trace Dust Polarization Angle: Implications for Cosmic Microwave Background Foregrounds.

    Science.gov (United States)

    Clark, S E; Hill, J Colin; Peek, J E G; Putman, M E; Babler, B L

    2015-12-11

    Using high-resolution data from the Galactic Arecibo L-Band Feed Array HI (GALFA-Hi) survey, we show that linear structure in Galactic neutral hydrogen (Hi) correlates with the magnetic field orientation implied by Planck 353 GHz polarized dust emission. The structure of the neutral interstellar medium is more tightly coupled to the magnetic field than previously known. At high Galactic latitudes, where the Planck data are noise dominated, the Hi data provide an independent constraint on the Galactic magnetic field orientation, and hence the local dust polarization angle. We detect strong cross-correlations between template maps constructed from estimates of dust intensity combined with either Hi-derived angles, starlight polarization angles, or Planck 353 GHz angles. The Hi data thus provide a new tool in the search for inflationary gravitational wave B-mode polarization in the cosmic microwave background, which is currently limited by dust foreground contamination.

  19. A high extinction ratio THz polarizer fabricated by double-bilayer wire grid structure

    Directory of Open Access Journals (Sweden)

    Bin Lu

    2016-02-01

    Full Text Available We designed a new style of broadband terahertz (THz polarizer with double-bilayer wire grid structure by fabricating them on both sides of silicon substrate. This THz polarizer shows a high average extinction ratio of 60dB in 0.5 to 2.0 THz frequency range and the maximum of 87 dB at 1.06 THz, which is much higher than that of conventional monolayer wire grid polarizers and single-bilayer wire grid ones.

  20. Polarized Fine Structure in the Photoluminescence Excitation Spectrum of a Negatively Charged Quantum Dot

    Science.gov (United States)

    Ware, M. E.; Stinaff, E. A.; Gammon, D.; Doty, M. F.; Bracker, A. S.; Gershoni, D.; Korenev, V. L.; Bădescu, Ş. C.; Lyanda-Geller, Y.; Reinecke, T. L.

    2005-10-01

    We report polarized photoluminescence excitation spectroscopy of the negative trion in single charge-tunable InAs/GaAs quantum dots. The spectrum exhibits a p-shell resonance with polarized fine structure arising from the direct excitation of the electron spin triplet states. The energy splitting arises from the axially symmetric electron-hole exchange interaction. The magnitude and sign of the polarization are understood from the spin character of the triplet states and a small amount of quantum dot asymmetry, which mixes the wave functions through asymmetric e-e and e-h exchange interactions.

  1. Structure of the spin polarization spectrum of secondary electrons emitted from nickel

    International Nuclear Information System (INIS)

    Helman, J.S.

    1985-01-01

    The main features of the structure observed in the energy resolved spin polarization of secondary electrons emitted from Ni are interpreted in terms of surface and bulk plasmon assisted emission. The model also predicts a measureable shift of the main polarization peak of about 0.3 eV to lower energies as the temperature is raised from room temperature to closely below the Curie temperature. (Author) [pt

  2. Probing membrane protein structure using water polarization transfer solid-state NMR.

    Science.gov (United States)

    Williams, Jonathan K; Hong, Mei

    2014-10-01

    Water plays an essential role in the structure and function of proteins, lipid membranes and other biological macromolecules. Solid-state NMR heteronuclear-detected (1)H polarization transfer from water to biomolecules is a versatile approach for studying water-protein, water-membrane, and water-carbohydrate interactions in biology. We review radiofrequency pulse sequences for measuring water polarization transfer to biomolecules, the mechanisms of polarization transfer, and the application of this method to various biological systems. Three polarization transfer mechanisms, chemical exchange, spin diffusion and NOE, manifest themselves at different temperatures, magic-angle-spinning frequencies, and pulse irradiations. Chemical exchange is ubiquitous in all systems examined so far, and spin diffusion plays the key role in polarization transfer within the macromolecule. Tightly bound water molecules with long residence times are rare in proteins at ambient temperature. The water polarization-transfer technique has been used to study the hydration of microcrystalline proteins, lipid membranes, and plant cell wall polysaccharides, and to derive atomic-resolution details of the kinetics and mechanism of ion conduction in channels and pumps. Using this approach, we have measured the water polarization transfer to the transmembrane domain of the influenza M2 protein to obtain information on the structure of this tetrameric proton channel. At short mixing times, the polarization transfer rates are site-specific and depend on the pH, labile protons, sidechain conformation, as well as the radial position of the residues in this four-helix bundle. Despite the multiple dependences, the initial transfer rates reflect the periodic nature of the residue positions from the water-filled pore, thus this technique provides a way of gleaning secondary structure information, helix tilt angle, and the oligomeric structure of membrane proteins. Copyright © 2014 Elsevier Inc. All

  3. Deep inelastic scattering of polarized electrons by polarized 3 He and the study of the neutron spin structure

    International Nuclear Information System (INIS)

    Arnold, R.G.; Bosted, P.E.; Dunne, J.; Fellbaum, J.; Keppel, C.; Rock, S.E.; Spengos, M.; Szalata, Z.M.; White, J.L.; Breton, V.; Fonvieille, H.; Roblin, Y.; Shapiro, G.; Hughes, E.W.; Borel, H.; Lombard-Nelsen, R.M.; Marroncle, J.; Morgenstern, J.; Staley, F.; Terrien, Y.; Anthony, P.L.; Dietrich, F.S.; Chupp, T.E.; Smith, T.; Thompson, A.K.; Kuhn, S.E.; Cates, G.D.; Middleton, H.; Newbury, N.R.; Anthony, P.L.; Gearhart, R.; Hughes, E.W.; Maruyama, T.; Meyer, W.; Petratos, G.G.; Pitthan, R.; Rokni, S.H.; Stuart, L.M.; White, J.L.; Woods, M.; Young, C.C.; Erbacher, R.; Kawall, D.; Kuhn, S.E.; Meziani, Z.E.; Holmes, R.; Souder, P.A.; Xu, J.; Meziani, Z.E.; Band, H.R.; Johnson, J.R.; Maruyama, T.; Prepost, R.; Zapala, G.

    1996-01-01

    The neutron longitudinal and transverse asymmetries A 1 n and A 2 n have been extracted from deep inelastic scattering of polarized electrons by a polarized 3 He target at incident energies of 19.42, 22.66 and 25.51 GeV. The measurement allows for the determination of the neutron spin structure functions g 1 n (x, Q 2 ) and g 2 n (x, Q 2 ) over the range 0.03 2 of 2 (GeV/c) 2 . The data are used for the evaluation of the Ellis-Jaffe and Bjorken sum rules. The neutron spin structure function g 1 n (x, Q 2 ) is small and negative within the range of our measurement, yielding an integral ∫ 0.03 0.6 g 1 n (x)dx - 0.028 ± 0.006 (stat) ± 0.006 (syst). Assuming Regge behavior at low x, we extract Γ 1 n ∫ 0 1 g 1 n (x)dx = - 0.031 ± 0.006 (stat) ± 0.009 (syst). Combined with previous proton integral results from SLAC experiment E143, we find Γ 1 p - Γ 1 n = 0.160 ± 0.015 in agreement with the Bjorken sum rule prediction Γ 1 p - Γ 1 p 0.176 ± 0.008 at a Q 2 value of 3 (GeV/c) 2 evaluated using α s 0.32 ± 0.05. (authors)

  4. Complete Tem-Tomography: 3D Structure of Gems Cluster

    Science.gov (United States)

    Matsuno, J.; Miyake, A.; Tsuchiyama, A.; Messenger, S.; Nakamura-Messenger, K.

    2015-01-01

    GEMS (glass with embedded metal and sulfide) grains in interplanetary dust particles (IDPs) are considered to be one of the ubiquitous and fundamental building blocks of solids in the Solar System. They have been considered to be interstellar silicate dust that survived various metamorphism or alteration processes in the protoplanetary disk but the elemental and isotopic composition measurements suggest that most of them have been formed in the protoplanetary disk as condensates from high temperature gas. This formation model is also supported by the formation of GEMS-like grains with respect to the size, mineral assemblage, texture and infrared spectrum by condensation experiments from mean GEMS composition materials. Previous GEMS studies were performed only with 2D observation by transmission electron microscopy (TEM) or scanning TEM (STEM). However, the 3D shape and structure of GEMS grains and the spatial distribution of Fe/FeS's has critical information about their formation and origin. Recently, the 3D structure of GEMS grains in ultrathin sections of cluster IDPs was revealed by electron tomography using a TEM/STEM (JEM-2100F, JEOL). However, CT images of thin sections mounted on Cu grids acquired by conventional TEM-tomography are limited to low tilt angles (e. g., less than absolute value of 75 deg. In fact, previous 3D TEM observations of GEMS were affected by some artifacts related to the limited tilt range in the TEM used. Complete tomographic images should be acquired by rotating the sample tilt angle over a range of more than absolute value of 80 deg otherwise the CT images lose their correct structures. In order to constrain the origin and formation process of GEMS grains more clearly, we performed complete electron tomography for GEMS grains. Here we report the sample preparation method we have developed for this study, and the preliminary results.

  5. Atomic structures and covalent-to-metallic transition of lead clusters Pbn (n=2-22)

    International Nuclear Information System (INIS)

    Wang Baolin; Zhao Jijun; Chen Xiaoshuang; Shi Daning; Wang Guanghou

    2005-01-01

    The lowest-energy structures and electronic properties of the lead clusters are studied by density-functional-theory calculations with Becke-Lee-Yang-Parr gradient correction. The lowest-energy structures of Pb n (n=2-22) clusters are determined from a number of structural isomers, which are generated from empirical genetic algorithm simulations. The competition between atom-centered compact structures and layered stacking structures leads to the alternative appearance of the two types of structures as global minimum. The size evolution of geometric and electronic properties from covalent bonding towards bulk metallic behavior in Pb clusters is discussed

  6. clusters

    Indian Academy of Sciences (India)

    2017-09-27

    Sep 27, 2017 ... Author for correspondence (zh4403701@126.com). MS received 15 ... lic clusters using density functional theory (DFT)-GGA of the DMOL3 package. ... In the process of geometric optimization, con- vergence thresholds ..... and Postgraduate Research & Practice Innovation Program of. Jiangsu Province ...

  7. clusters

    Indian Academy of Sciences (India)

    environmental as well as technical problems during fuel gas utilization. ... adsorption on some alloys of Pd, namely PdAu, PdAg ... ried out on small neutral and charged Au24,26,27, Cu,28 ... study of Zanti et al.29 on Pdn (n = 1–9) clusters.

  8. The influence of IMF cone angle on invariant latitudes of polar region footprints of FACs in the magnetotail: Cluster observatio

    Science.gov (United States)

    Cheng, Z.; Shi, J.; Zhang, J.; Kistler, L. M.

    2017-12-01

    The influence of the interplanetary magnetic field (IMF) cone angle θ (the angle between the IMF direction and the Sun-Earth line) on the invariant latitudes (ILATs) of the footprints of the field-aligned currents (FACs) in the magnetotail has been investigated. We performed a statistic study of 542 FAC cases observed by the four Cluster spacecraft in the northern hemisphere. The results show that the large FAC (>10 nA/m2) cases occur at the low ILATs (60º, which implies the footprints of the large FACs mainly expand equatorward with large IMF cone angle. The equatorward boundary of the FAC footprints in the polar region decreases with the IMF cone angle especially when IMF Bz is positive. There is almost no correlation or a weak positive correlation of the poleward boundary and IMF cone angle no matter IMF is northward or southward. The equatorward boundary is more responsive to the IMF cone angle. Compared to the equatorward boundary, the center of the FAC projected location changes very little. This is the first time a correlation between FAC projected location and IMF cone angle has been determined.

  9. Structural properties of gold clusters at different temperatures

    CSIR Research Space (South Africa)

    Mahladisa, MA

    2005-09-01

    Full Text Available A series of gold clusters consisting of aggregates of from 13 to 147 atoms was studied using the Sutton-Chen type many-body potential in molecular dynamics simulations. The properties of these clusters at temperatures from 10 K to 1000 K were...

  10. Cluster model calculations of the solid state materials electron structure

    International Nuclear Information System (INIS)

    Pelikan, P.; Biskupic, S.; Banacky, P.; Zajac, A.; Svrcek, A.; Noga, J.

    1997-01-01

    Materials of the general composition ACuO 2 are the parent compounds of so called infinite layer superconductors. In the paper presented the electron structure of the compounds CaCuO 2 , SrCuO2, Ca 0.86 Sr 0.14 CuO2 and Ca 0.26 Sr 0.74 CuO 2 were calculated. The cluster models consisting of 192 atoms were computed using quasi relativistic version of semiempirical INDO method. The obtained results indicate the strong ionicity of Ca/Sr-O bonds and high covalency of Cu-bonds. The width of energy gap at the Fermi level increases as follows: Ca 0.26 Sr 0.74 CuO 2 0.86 Sr 0.14 CuO2 2 . This order correlates with the fact that materials of the composition Ca x Sr 1-x CuO 2 have have the high temperatures of the superconductive transition (up to 110 K). Materials partially substituted by Sr 2+ have also the higher density of states in the close vicinity at the Fermi level that ai the additional condition for the possibility of superconductive transition. It was calculated the strong influence of the vibration motions to the energy gap at the Fermi level. (authors). 1 tabs., 2 figs., 10 refs

  11. The far from equilibrium structure of argon clusters doped with krypton or xenon.

    Science.gov (United States)

    Lindblad, A; Bergersen, H; Rander, T; Lundwall, M; Ohrwall, G; Tchaplyguine, M; Svensson, S; Björneholm, O

    2006-04-28

    Heterogeneous clusters created by doping Ar host clusters with Kr or Xe are shown to have radically different structures from the mixed clusters of the same type created by co-expansion of Ar-Kr or Ar-Xe gas mixtures. In contrast to the co-expansion case, the doped mixed clusters can be produced with Kr or Xe on the surface and Ar in the bulk. With the doping technique it is thus possible to control the surface composition of a specific cluster. A study of the cluster properties as a function of the doping pressure is also reported for the case of Ar clusters doped with Xe. The clusters have been studied by means of synchrotron radiation based X-ray photoelectron spectroscopy.

  12. D Nearest Neighbour Search Using a Clustered Hierarchical Tree Structure

    Science.gov (United States)

    Suhaibah, A.; Uznir, U.; Anton, F.; Mioc, D.; Rahman, A. A.

    2016-06-01

    Locating and analysing the location of new stores or outlets is one of the common issues facing retailers and franchisers. This is due to assure that new opening stores are at their strategic location to attract the highest possible number of customers. Spatial information is used to manage, maintain and analyse these store locations. However, since the business of franchising and chain stores in urban areas runs within high rise multi-level buildings, a three-dimensional (3D) method is prominently required in order to locate and identify the surrounding information such as at which level of the franchise unit will be located or is the franchise unit located is at the best level for visibility purposes. One of the common used analyses used for retrieving the surrounding information is Nearest Neighbour (NN) analysis. It uses a point location and identifies the surrounding neighbours. However, with the immense number of urban datasets, the retrieval and analysis of nearest neighbour information and their efficiency will become more complex and crucial. In this paper, we present a technique to retrieve nearest neighbour information in 3D space using a clustered hierarchical tree structure. Based on our findings, the proposed approach substantially showed an improvement of response time analysis compared to existing approaches of spatial access methods in databases. The query performance was tested using a dataset consisting of 500,000 point locations building and franchising unit. The results are presented in this paper. Another advantage of this structure is that it also offers a minimal overlap and coverage among nodes which can reduce repetitive data entry.

  13. Three-dimensional cluster formation and structure in heterogeneous dose distribution of intensity modulated radiation therapy.

    Science.gov (United States)

    Chao, Ming; Wei, Jie; Narayanasamy, Ganesh; Yuan, Yading; Lo, Yeh-Chi; Peñagarícano, José A

    2018-05-01

    To investigate three-dimensional cluster structure and its correlation to clinical endpoint in heterogeneous dose distributions from intensity modulated radiation therapy. Twenty-five clinical plans from twenty-one head and neck (HN) patients were used for a phenomenological study of the cluster structure formed from the dose distributions of organs at risks (OARs) close to the planning target volumes (PTVs). Initially, OAR clusters were searched to examine the pattern consistence among ten HN patients and five clinically similar plans from another HN patient. Second, clusters of the esophagus from another ten HN patients were scrutinized to correlate their sizes to radiobiological parameters. Finally, an extensive Monte Carlo (MC) procedure was implemented to gain deeper insights into the behavioral properties of the cluster formation. Clinical studies showed that OAR clusters had drastic differences despite similar PTV coverage among different patients, and the radiobiological parameters failed to positively correlate with the cluster sizes. MC study demonstrated the inverse relationship between the cluster size and the cluster connectivity, and the nonlinear changes in cluster size with dose thresholds. In addition, the clusters were insensitive to the shape of OARs. The results demonstrated that the cluster size could serve as an insightful index of normal tissue damage. The clinical outcome of the same dose-volume might be potentially different. Copyright © 2018 Elsevier B.V. All rights reserved.

  14. Understanding the structural properties and thermal stabilities of Au–Pd–Pt trimetallic clusters

    International Nuclear Information System (INIS)

    Zhao, Zheng; Li, Mingjiang; Cheng, Daojian; Zhu, Jiqin

    2014-01-01

    Highlights: • Structural properties of Au–Pd–Pt clusters are studied by Monte Carlo simulation. • Melting of Au–Pd–Pt clusters is studied by molecular dynamics simulation. • Au atoms are systematically segregated on the surface of the Au–Pd–Pt clusters. • Linear decrease in cluster melting point with the inverse cluster diameter. - Abstract: In this work, surface segregation phenomena of Au–Pd–Pt trimetallic clusters are investigated by using semi-grand Monte Carlo simulations based on the Gupta potential. It is found that Au atoms are systematically segregated on the surface of the Au–Pd–Pt clusters (6–24 at.% higher than the overall Au concentration), due to the competition among the surface energies of Au, Pd, and Pt. The melting properties of Au–Pd–Pt trimetallic clusters with different composition and size are investigated by using molecular dynamics simulations, based on the same Gupta potential. It is found that the Au–Pd–Pt trimetallic cluster with the highest melting point corresponds to the one with the most stable structure. In addition, linear decrease in cluster melting point with the inverse cluster diameter is predicted for both pure and trimetallic clusters, which is well-known as the Pawlow’s law

  15. Effect of spin polarization on the structural properties and bond ...

    Indian Academy of Sciences (India)

    ties such as structural, hardness, Young modulus and frac- ture toughness ... measurements showed that hardness ranged between 14.5 and 19GPa ... the relative binding forces, is a useful fundamental property. ..... strength [36,39]. Zhang et ...

  16. Mechanism of polarization switching in wurtzite-structured zinc oxide thin films

    Science.gov (United States)

    Konishi, Ayako; Ogawa, Takafumi; Fisher, Craig A. J.; Kuwabara, Akihide; Shimizu, Takao; Yasui, Shintaro; Itoh, Mitsuru; Moriwake, Hiroki

    2016-09-01

    The properties of a potentially new class of ferroelectric materials based on wurtzite-structured ZnO thin films are examined using the first-principles calculations. Theoretical P-E hysteresis loops were calculated using the fixed-D method for both unstrained and (biaxially) strained single crystals. Ferroelectric polarization switching in ZnO (S.G. P63mc) is shown to occur via an intermediate non-polar structure with centrosymmetric P63/mmc symmetry by displacement of cations relative to anions in the long-axis direction. The calculated coercive electric field (Ec) for polarization switching was estimated to be 7.2 MV/cm for defect-free monocrystalline ZnO. During switching, the short- and long-axis lattice parameters expand and contract, respectively. The large structural distortion required for switching may explain why ferroelectricity in this compound has not been reported experimentally for pure ZnO. Applying an epitaxial tensile strain parallel to the basal plane is shown to be effective in lowering Ec during polarization, with a 5% biaxial expansion resulting in a decrease of Ec to 3.5 MV/cm. Comparison with calculated values for conventional ferroelectric materials suggests that the ferroelectric polarization switching of wurtzite-structured ZnO may be achievable by preparing high-quality ZnO thin films with suitable strain levels and low defect concentrations.

  17. Interferometric characterization of the structured polarized light beam produced by the conical refraction phenomenon.

    Science.gov (United States)

    Peinado, Alba; Turpin, Alex; Iemmi, Claudio; Márquez, Andrés; Kalkandjiev, Todor K; Mompart, Jordi; Campos, Juan

    2015-07-13

    The interest on the conical refraction (CR) phenomenon in biaxial crystals has revived in the last years due to its prospective for generating structured polarized light beams, i.e. vector beams. While the intensity and the polarization structure of the CR beams are well known, an accurate experimental study of their phase structure has not been yet carried out. We investigate the phase structure of the CR rings by means of a Mach-Zehnder interferometer while applying the phase-shifting interferometric technique to measure the phase at the focal plane. In general the two beams interfering correspond to different states of polarization (SOP) which locally vary. To distinguish if there is an additional phase added to the geometrical one we have derived the appropriate theoretical expressions using the Jones matrix formalism. We demonstrate that the phase of the CR rings is equivalent to that one introduced by an azimuthally segmented polarizer with CR-like polarization distribution. Additionally, we obtain direct evidence that the Poggendorff dark ring is an annular singularity, with a π phase change between the inner and outer bright rings.

  18. Parametric imaging of collagen structural changes in human osteoarthritic cartilage using optical polarization tractography

    Science.gov (United States)

    Ravanfar, Mohammadreza; Pfeiffer, Ferris M.; Bozynski, Chantelle C.; Wang, Yuanbo; Yao, Gang

    2017-12-01

    Collagen degeneration is an important pathological feature of osteoarthritis. The purpose of this study is to investigate whether the polarization-sensitive optical coherence tomography (PSOCT)-based optical polarization tractography (OPT) can be useful in imaging collagen structural changes in human osteoarthritic cartilage samples. OPT eliminated the banding artifacts in conventional PSOCT by calculating the depth-resolved local birefringence and fiber orientation. A close comparison between OPT and PSOCT showed that OPT provided improved visualization and characterization of the zonal structure in human cartilage. Experimental results obtained in this study also underlined the importance of knowing the collagen fiber orientation in conventional polarized light microscopy assessment. In addition, parametric OPT imaging was achieved by quantifying the surface roughness, birefringence, and fiber dispersion in the superficial zone of the cartilage. These quantitative parametric images provided complementary information on the structural changes in cartilage, which can be useful for a comprehensive evaluation of collagen damage in osteoarthritic cartilage.

  19. Fractal structure of hadrons in processes with polarized protons at SPD NICA (proposal for experiment)

    International Nuclear Information System (INIS)

    Tokarev, M.V.; Aparin, A.A.; Zborovsky, I.

    2014-01-01

    The concept of z-scaling previously developed for analysis of inclusive reactions in proton-proton collisions is applied for description of processes with polarized protons at the planned Spin Physics Detector NICA in Dubna. A hypothesis of self-similarity and fractality of the proton spin structure is discussed. The possibilities to extract information on spin-dependent fractal dimensions of hadrons and fragmentation process from asymmetries and coefficients of polarization transfer are justified. The double longitudinal spin asymmetry A LL of π 0 -meson production and the coefficient of the polarization transfer D LL of Λ hyperon production in proton-proton collisions measured at RHIC are analyzed in the framework of z-scaling. The spin-dependent fractal dimensions of proton and fragmentation process with polarized Λ hyperon are estimated. A study of the spin-dependent constituent energy loss as a function of transverse momentum of the inclusive hadron and collision energy is suggested.

  20. Tight-binding study of the structural and magnetic properties of vanadium clusters

    International Nuclear Information System (INIS)

    Zhao Jijun; Lain, K.D.

    1995-01-01

    The structural and magnetic properties of small vanadium clusters are studied in the framework of tight-binding theory. According to parameters of the cluster dimer and bulk solid, we developed a tight-binding interatomic potential and calculated the bonding energies for the different possible structures to determine the ground state atomic configurations of the small vanadium clusters. The theoretical bonding energies for the vanadium clusters agree with the experiment much better than the simple droplet model. However, the calculated values for the clusters of odd atomic number are somewhat higher than the measured ones, corresponding to the pair occupation of delocalized 4s 1 electrons. Based on the optimized geometries, we study the magnetic properties of these clusters through a parametrized Hubbard Hamiltonian. We find the small V clusters of ground-state structures exhibit antiferromagnetic behavior while the alignment of local moments in the clusters with the unoptimized structures may show either ferromagnetic or antiferromagnetic characteristics. The average magnetic moments of the clusters decrease nonmonotonically as cluster size increases and the theoretical results are consistent with the upper limits obtained from a recent experiment. (orig.)

  1. Ioniclike energy structure of neutral core-excited states in free Kr clusters

    International Nuclear Information System (INIS)

    Peredkov, S.; Sorensen, S.L.; Kivimaeki, A.; Schulz, J.; Maartensson, N.; Oehrwall, G.; Lundwall, M.; Rander, T.; Lindblad, A.; Bergersen, H.; Svensson, S.; Bjoerneholm, O.; Tchaplyguine, M.

    2005-01-01

    The development of electronic states in krypton clusters is investigated by high-resolution core-level electron spectroscopy. The energy ordering of bulk versus surface 3d -1 np(n>5) core-excited states in neutral clusters is demonstrated to be reversed to the 3d -1 5p level situation. The cluster 3d -1 6p,7p states are proven to be at a lower energy than the corresponding atomic levels. These findings reveal the ioniclike energy structure of the neutral cluster core-excited levels. The phenomenon is explained by a spatial spread of the excited orbitals over the cluster lattice

  2. Oxygen trapped by rare earth tetrahedral clusters in Nd4FeOS6: Crystal structure, electronic structure, and magnetic properties

    International Nuclear Information System (INIS)

    Lin, Qisheng; Taufour, Valentin; Zhang, Yuemei; Wood, Max; Drtina, Thomas; Bud’ko, Sergey L.; Canfield, Paul C.; Miller, Gordon J.

    2015-01-01

    Single crystals of Nd 4 FeOS 6 were grown from an Fe–S eutectic solution. Single crystal X-ray diffraction analysis revealed a Nd 4 MnOSe 6 -type structure (P6 3 mc, a=9.2693(1) Å, c=6.6650(1)Å, V=495.94(1) Å 3 , Z=2), featuring parallel chains of face-sharing [FeS 6×1/2 ] 4− trigonal antiprisms and interlinked [Nd 4 OS 3 ] 4+ cubane-like clusters. Oxygen atoms were found to be trapped by Nd 4 clusters in the [Nd 4 OS 3 ] 4 + chains. Structural differences among Nd 4 MnOSe 6 -type Nd 4 FeOS 6 and the related La 3 CuSiS 7 − and Pr 8 CoGa 3 -type structures have been described. Magnetic susceptibility measurements on Nd 4 FeOS 6 suggested the dominance of antiferromagnetic interactions at low temperature, but no magnetic ordering down to 2 K was observed. Spin-polarized electronic structure calculations revealed magnetic frustration with dominant antiferromagnetic interactions. - Graphical abstract: Trapping of oxygen in Nd 4 tetrahedral clusters results in the formation of the Nd 4 MnOSe 6 -type Nd 4 FeOS 6 , in contrast to the La 3 CuSiS 7 -type oxygen-free Nd 4 FeS 7 and related Pr 8 CoGa 3 -type structures. Complex magnetic frustration inhibits magnetic ordering at low temperature. - Highlights: • Single crystals of Nd 4 FeOS 6 were grown using self-flux method. • Oxygen was found trapped by Nd 4 tetrahedral clusters. • Comparison with two closely related structural types were discussed. • Magnetic measurements revealed antiferromagnetic (AFM) interaction. • VASP calculations confirmed strong magnetic frustration in AFM model

  3. Omnidirectional narrow optical filters for circularly polarized light in a nanocomposite structurally chiral medium.

    Science.gov (United States)

    Avendaño, Carlos G; Palomares, Laura O

    2018-04-20

    We consider the propagation of electromagnetic waves throughout a nanocomposite structurally chiral medium consisting of metallic nanoballs randomly dispersed in a structurally chiral material whose dielectric properties can be represented by a resonant effective uniaxial tensor. It is found that an omnidirectional narrow pass band and two omnidirectional narrow band gaps are created in the blue optical spectrum for right and left circularly polarized light, as well as narrow reflection bands for right circularly polarized light that can be controlled by varying the light incidence angle and the filling fraction of metallic inclusions.

  4. Structural and electronic properties of polar MnO ultrathin film grown on Ag(111)

    Energy Technology Data Exchange (ETDEWEB)

    Kundu, Asish K., E-mail: asish.kundu@saha.ac.in; Menon, Krishnakumar S. R. [Surface Physics and Material Science Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 70064 (India)

    2016-05-23

    Surface electronic structure of ultrathin polar MnO film was studied by Low-energy Electron Diffraction (LEED) and Photoemission Spectroscopic (PES) techniques. Epitaxial monolayer to facet formation with increasing film thickness has been observed by LEED. Our LEED result shows p(2x2) surface reconstruction along with facet formation, stabilize the polar MnO(111) surface. The core levels and the valence band electronic structure of MnO films have been studied as a function of film thickness using X-ray and ultraviolet photoelectron spectroscopy techniques.

  5. Dynamics of the polar ionosphere structure disturbance in the Svalgaard-Mansurov effect

    International Nuclear Information System (INIS)

    Osipov, N.K.; Mozhaev, A.M.; Larina, T.N.; Ponomarev, Yu.N.

    1988-01-01

    Nonstationary disturbance model of the ionsphere of polar caps caused by change of B y component sign of interplanetary magnetic field is considered. It is shown that nonstationary convection transfer of ionospheric plasma represents the main and the most fast mechanism regulating reconstruction of ionosphere structure in polar caps during magnetosphere substorms, caused by the change of B y sign. Calculations show that characteristic time of sufficient change of ionosphere structure at ∼1500 km distances is on the order of 10-25 min

  6. The structure of nearby clusters of galaxies Hierarchical clustering and an application to the Leo region

    CERN Document Server

    Materne, J

    1978-01-01

    A new method of classifying groups of galaxies, called hierarchical clustering, is presented as a tool for the investigation of nearby groups of galaxies. The method is free from model assumptions about the groups. The scaling of the different coordinates is necessary, and the level from which one accepts the groups as real has to be determined. Hierarchical clustering is applied to an unbiased sample of galaxies in the Leo region. Five distinct groups result which have reasonable physical properties, such as low crossing times and conservative mass-to-light ratios, and which follow a radial velocity- luminosity relation. Only 4 out of 39 galaxies were adopted as field galaxies. (27 refs).

  7. Structure and stability of small Li2 +(X2Σ+ g )-Xen (n = 1-6) clusters

    Science.gov (United States)

    Saidi, Sameh; Ghanmi, Chedli; Berriche, Hamid

    2014-04-01

    We have studied the structure and stability of the Li2 +(X2Σ+ g )Xe n ( n = 1-6) clusters for special symmetry groups. The potential energy surfaces of these clusters, are described using an accurate ab initio approach based on non-empirical pseudopotential, parameterized l-dependent polarization potential and analytic potential forms for the Li+Xe and Xe-Xe interactions. The pseudopotential technique has reduced the number of active electrons of Li2 +(X2Σ+ g )-Xe n ( n = 1-6) clusters to only one electron, the Li valence electron. The core-core interactions for Li+Xe are included using accurate CCSD(T) potential fitted using the analytical form of Tang and Toennies. For the Xe-Xe potential interactions we have used the analytical form of Lennard Jones (LJ6 - 12). The potential energy surfaces of the Li2 +(X2Σ+ g )Xe n ( n = 1-6) clusters are performed for a fixed distance of the Li2 +(X2Σ+ g ) alkali dimer, its equilibrium distance. They are used to extract information on the stability of the Li2 +(X2Σ+ g Xe n ( n = 1-6) clusters. For each n, the stability of the different isomers is examined by comparing their potential energy surfaces. Moreover, we have determined the quantum energies ( D 0), the zero-point-energies (ZPE) and the ZPE%. To our best knowledge, there are neither experimental nor theoretical works realized for the Li2 +(X2Σ+ g Xe n ( n = 1-6) clusters, our results are presented for the first time.

  8. From clusters to biomolecules: electric dipole, structure and dynamics

    International Nuclear Information System (INIS)

    Broyer, M; Antoine, R; Compagnon, I; Rayane, D; Dugourd, P

    2007-01-01

    In this paper, it is demonstrated that the electric dipole of complex molecules or clusters can be measured by beam deviation in an inhomogeneous electric field. This measurement, associated to appropriate theoretical calculations and simulations, allows us to determine the geometry of these systems and their dynamical behaviour as a function of temperature. Selected examples for mixed clusters (metal-fullerene, metal-benzene, salt) and biomolecules (hydrogen bound amino acids and glycine based polypeptides) are discussed

  9. Deep inelastic scattering of polarized electrons by polarized {sup 3} He and the study of the neutron spin structure

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, R G; Bosted, P E; Dunne, J; Fellbaum, J; Keppel, C; Rock, S E; Spengos, M; Szalata, Z M; White, J L [Washington State Univ., Pullman, WA (United States); Breton, V; Fonvieille, H; Roblin, Y [Clermont-Ferrand-2 Univ., 63 - Aubiere (France); Shapiro, G [Lawrence Berkeley Lab., CA (United States); Hughes, E W [California Inst. of Tech., Pasadena, CA (United States); Borel, H; Lombard-Nelsen, R M; Marroncle, J; Morgenstern, J; Staley, F; Terrien, Y [CEA Centre d` Etudes de Saclay, 91 - Gif-sur-Yvette (France). Dept. d` Astrophysique, de la Physique des Particules, de la Physique Nucleaire et de l` Instrumentation Associee; Petratos, G G [Kent State Univ., OH (United States); Anthony, P L; Dietrich, F S [Lawrence Livermore National Lab., CA (United States); Chupp, T E; Smith, T [Michigan Univ., Dearborn, MI (United States); Thompson, A K [National Inst. of Standards and Technology, Gaithersburg, MD (United States); Kuhn, S E [Norfolk State Univ., VA (United States); Cates, G D; Middleton, H; Newbury, N R [Princeton Univ., NJ (United States); Anthony, P L; Gearhart, R; Hughes, E W; Maruyama, T; Meyer, W; Petratos, G G; Pitthan, R; Rokni, S H; Stuart, L M; White, J L; Woods, M; Young, C C [Stanford Linear Accelerator Center, Menlo Park, CA (United States); Erbacher, R; Kawall, D; Kuhn, S E; Meziani, Z E [Stanford Univ., CA (United States); Holmes, R; Souder, P A; Xu, J [Syracuse Univ., NY (United States); Meziani, Z E [Temple Univ., Philadelphia, PA (United States); Band, H R; Johnson, J R; Maruyama, T; Prepost, R; Zapala, G [Wisconsin Univ., Madison, WI (United States)

    1997-12-31

    The neutron longitudinal and transverse asymmetries A{sub 1}{sup n} and A{sub 2}{sup n} have been extracted from deep inelastic scattering of polarized electrons by a polarized {sup 3}He target at incident energies of 19.42, 22.66 and 25.51 GeV. The measurement allows for the determination of the neutron spin structure functions g{sub 1}{sup n}(x, Q{sup 2}) and g{sub 2}{sup n} (x, Q{sup 2}) over the range 0.03 < x < 0.6 at an average Q{sup 2} of 2 (GeV/c){sup 2}. The data are used for the evaluation of the Ellis-Jaffe and Bjorken sum rules. The neutron spin structure function g{sub 1}{sup n} (x, Q{sup 2}) is small and negative within the range of our measurement, yielding an integral {integral}{sub 0.03}{sup 0.6} g{sub 1}{sup n} (x)dx - 0.028 {+-} 0.006 (stat) {+-} 0.006 (syst). Assuming Regge behavior at low x, we extract {Gamma}{sub 1}{sup n} {integral}{sub 0}{sup 1} g{sub 1}{sup n} (x)dx = - 0.031 {+-} 0.006 (stat) {+-} 0.009 (syst). Combined with previous proton integral results from SLAC experiment E143, we find {Gamma}{sub 1}{sup p} - {Gamma}{sub 1}{sup n} = 0.160 {+-} 0.015 in agreement with the Bjorken sum rule prediction {Gamma}{sub 1}{sup p} - {Gamma}{sub 1}{sup p} 0.176 {+-} 0.008 at a Q{sup 2} value of 3 (GeV/c){sup 2} evaluated using {alpha}{sub s} 0.32 {+-} 0.05. (authors). 109 refs.

  10. Scalla: Structured Cluster Architecture for Low Latency Access

    Energy Technology Data Exchange (ETDEWEB)

    Hanushevsky, Andrew; Wang, Daniel L.; /SLAC

    2012-03-20

    Scalla is a distributed low-latency file access system that incorporates novel techniques that minimize latency and maximize scalability over a large distributed system with a distributed namespace. Scalla's techniques have shown to be effective in nearly a decade of service for the high-energy physics community using commodity hardware and interconnects. We describe the two components used in Scalla that are instrumental in its ability to provide low-latency, fault-tolerant name resolution and load distribution, and enable its use as a high-throughput, low-latency communication layer in the Qserv system, the Large Synoptic Survey Telescope's (LSST's) prototype astronomical query system. Scalla arguably exceeded its three main design objectives: low latency, scaling, and recoverability. In retrospect, these objectives were met using a simple but effective design. Low latency was met by uniformly using linear or constant time algorithms in all high-use paths, avoiding locks whenever possible, and using compact data structures to maximize the memory caching efficiency. Scaling was achieved by architecting the system as a 64-ary tree. Nodes can be added easily and as the number of nodes increases, search performance increases at an exponential rate. Recoverability is inherent in that no permanent state information is maintained and whatever state information is needed it can be quickly constructed or reconstructed in real time. This allows dynamic changes in a cluster of servers with little impact on over-all performance or usability. Today, Scalla is being deployed in environments and for uses that were never conceived in 2001. This speaks well for the systems adaptability but the underlying reason is that the system can meet its three fundamental objectives at the same time.

  11. On the twist-2 contributions to polarized structure functions and new sum rules

    International Nuclear Information System (INIS)

    Bluemlein, J.; Kochelev, N.

    1996-03-01

    The twist-2 contributions to the polarized structure functions in deep inelastic lepton-hadron scattering are calculated including the exchange of weak bosons and using both the operator product expansion and the covariant parton model. A new relation between two structure functions leading to a sequence of new sum rules is found. The light quark mass corrections to the structure functions are derived in lowest order QCD. (orig.)

  12. The structure of liquid water by polarized neutron diffraction and reverse Monte Carlo modelling.

    Science.gov (United States)

    Temleitner, László; Pusztai, László; Schweika, Werner

    2007-08-22

    The coherent static structure factor of water has been investigated by polarized neutron diffraction. Polarization analysis allows us to separate the huge incoherent scattering background from hydrogen and to obtain high quality data of the coherent scattering from four different mixtures of liquid H(2)O and D(2)O. The information obtained by the variation of the scattering contrast confines the configurational space of water and is used by the reverse Monte Carlo technique to model the total structure factors. Structural characteristics have been calculated directly from the resulting sets of particle coordinates. Consistency with existing partial pair correlation functions, derived without the application of polarized neutrons, was checked by incorporating them into our reverse Monte Carlo calculations. We also performed Monte Carlo simulations of a hard sphere system, which provides an accurate estimate of the information content of the measured data. It is shown that the present combination of polarized neutron scattering and reverse Monte Carlo structural modelling is a promising approach towards a detailed understanding of the microscopic structure of water.

  13. Polarization switching and patterning in self-assembled peptide tubular structures

    Science.gov (United States)

    Bdikin, Igor; Bystrov, Vladimir; Delgadillo, Ivonne; Gracio, José; Kopyl, Svitlana; Wojtas, Maciej; Mishina, Elena; Sigov, Alexander; Kholkin, Andrei L.

    2012-04-01

    Self-assembled peptide nanotubes are unique nanoscale objects that have great potential for a multitude of applications, including biosensors, nanotemplates, tissue engineering, biosurfactants, etc. The discovery of strong piezoactivity and polar properties in aromatic dipeptides [A. Kholkin, N. Amdursky, I. Bdikin, E. Gazit, and G. Rosenman, ACS Nano 4, 610 (2010)] opened up a new perspective for their use as biocompatible nanoactuators, nanomotors, and molecular machines. Another, as yet unexplored functional property is the ability to switch polarization and create artificial polarization patterns useful in various electronic and optical applications. In this work, we demonstrate that diphenylalanine peptide nanotubes are indeed electrically switchable if annealed at a temperature of about 150 °C. The new orthorhombic antipolar structure that appears after annealing allows for the existence of a radial polarization component, which is directly probed by piezoresponse force microscopy (PFM) measurements. Observation of the relatively stable polarization patterns and hysteresis loops via PFM testifies to the local reorientation of molecular dipoles in the radial direction. The experimental results are complemented with rigorous molecular calculations and create a solid background of electric-field induced deformation of aromatic rings and corresponding polarization switching in this emergent material.

  14. Polarization singularities of optical fields caused by structural dislocations in crystals

    International Nuclear Information System (INIS)

    Savaryn, V; Vasylkiv, Yu; Krupych, O; Skab, I; Vlokh, R

    2013-01-01

    We analyze polarization singularities of optical beams that propagate through crystals possessing structural dislocations. We show that screw dislocations of crystalline structure can lead to the appearance of purely screw-type dislocations of light wavefronts. This can happen only in crystals that belong to trigonal and cubic systems. These polarization singularities will give rise to optical vortices with the topological charge equal to ±1, whenever a crystal sample is placed between crossed circular polarizers. We have also found that edge dislocations present in the cubic and trigonal crystals, with the Burgers vector perpendicular to the three-fold symmetry axes, can impose mixed screw-edge dislocations in the wavefronts of optical beams and generate singly charged optical vortices. The results of our analysis can be applied for detecting and identifying dislocations of different types available in crystals. (paper)

  15. Titanium embedded cage structure formation in AlnTi+ clusters and their interaction with Ar

    International Nuclear Information System (INIS)

    Torres, M. B.; Vega, A.; Balbás, L. C.; Aguilera-Granja, F.

    2014-01-01

    Recently, Ar physisorption was used as a structural probe for the location of the Ti dopant atom in aluminium cluster cations, Al n Ti + [Lang et al., J. Am. Soc. Mass Spectrom. 22, 1508 (2011)]. As an experiment result, the lack of Ar complexes for n > n c determines the cluster size for which the Ti atom is located inside of an Al cage. To elucidate the decisive factors for the formation of endohedrally Al n Ti + , experimentalists proposed detailed computational studies as indispensable. In this work, we investigated, using the density functional theory, the structural and electronic properties of singly titanium doped cationic clusters, Al n Ti + (n = 16–21) as well as the adsorption of an Ar atom on them. The first endohedral doped cluster, with Ti encapsulated in a fcc-like cage skeleton, appears at n c = 21, which is the critical number consistent with the exohedral-endohedral transition experimentally observed. At this critical size the non-crystalline icosahedral growth pattern, related to the pure aluminium clusters, with the Ti atom in the surface, changes into a endohedral fcc-like pattern. The map of structural isomers, relative energy differences, second energy differences, and structural parameters were determined and analyzed. Moreover, we show the critical size depends on the net charge of the cluster, being different for the cationic clusters (n c = 21) and their neutral counterparts (n c = 20). For the Al n Ti + · Ar complexes, and for n n Ti + clusters keeps unaltered in the Ar-cluster complexes. This fact indicates that Ar adsorption does not influence the cluster structure, providing support to the experimental technique used. For n c = 21, the smallest size of endohedral Ti doped cationic clusters, the Ar binding energy decreases drastically, whereas the Ar-cluster distance increases substantially, point to Ar physisorption, as assumed by the experimentalists. Calculated Ar adsorption energies agree well with available experimental binding

  16. Structure of s - p bonded metal clusters with 8, 20 and 40 valence electrons

    International Nuclear Information System (INIS)

    Kumar, V.

    1992-10-01

    From studies on some clusters of metals and semiconductors, there appear some similarities in the structure of clusters with a given number of atoms and having the number of valence electrons corresponding to a shell closing. Here we present results of the atomic and electronic structure of a few other clusters with 20 and 40 valence electrons, namely Sb 4 , Sn 5 and Sb 8 using the density functional molecular dynamics method. We suggest that the similarities in the structure and deviation from them may help to understand bonding characteristics in clusters and its evolution to bulk behaviour. Our results on Sb 8 cluster are preliminary but indicate that above room temperature its structure is two weakly interacting tetrahedra which is in general agreement with the observation of predominently antimony tetramers at T > 300 K. (author). 16 refs, 2 figs

  17. Atomic and electronic structure of clusters from car-Parrinello method

    International Nuclear Information System (INIS)

    Kumar, V.

    1994-06-01

    With the development of ab-initio molecular dynamics method, it has now become possible to study the static and dynamical properties of clusters containing up to a few tens of atoms. Here I present a review of the method within the framework of the density functional theory and pseudopotential approach to represent the electron-ion interaction and discuss some of its applications to clusters. Particular attention is focussed on the structure and bonding properties of clusters as a function of their size. Applications to clusters of alkali metals and Al, non-metal - metal transition in divalent metal clusters, molecular clusters of carbon and Sb are discussed in detail. Some results are also presented on mixed clusters. (author). 121 refs, 24 ifigs

  18. Effects of manganese doping on the structure evolution of small-sized boron clusters

    Science.gov (United States)

    Zhao, Lingquan; Qu, Xin; Wang, Yanchao; Lv, Jian; Zhang, Lijun; Hu, Ziyu; Gu, Guangrui; Ma, Yanming

    2017-07-01

    Atomic doping of clusters is known as an effective approach to stabilize or modify the structures and properties of resulting doped clusters. We herein report the effect of manganese (Mn) doping on the structure evolution of small-sized boron (B) clusters. The global minimum structures of both neutral and charged Mn doped B cluster \\text{MnB}nQ (n  =  10-20 and Q  =  0, ±1) have been proposed through extensive first-principles swarm-intelligence based structure searches. It is found that Mn doping has significantly modified the grow behaviors of B clusters, leading to two novel structural transitions from planar to tubular and then to cage-like B structures in both neutral and charged species. Half-sandwich-type structures are most favorable for small \\text{MnB}n-/0/+ (n  ⩽  13) clusters and gradually transform to Mn-centered double-ring tubular structures at \\text{MnB}16-/0/+ clusters with superior thermodynamic stabilities compared with their neighbors. Most strikingly, endohedral cages become the ground-state structures for larger \\text{MnB}n-/0/+ (n  ⩾  19) clusters, among which \\text{MnB}20+ adopts a highly symmetric structure with superior thermodynamic stability and a large HOMO-LUMO gap of 4.53 eV. The unique stability of the endohedral \\text{MnB}\\text{20}+ cage is attributed to the geometric fit and formation of 18-electron closed-shell configuration. The results significantly advance our understanding about the structure and bonding of B-based clusters and strongly suggest transition-metal doping as a viable route to synthesize intriguing B-based nanomaterials.

  19. Polarized and unpolarized nucleon structure functions from lattice QCD

    International Nuclear Information System (INIS)

    Goeckeler, M.; Technische Hochschule Aachen; Horsley, R.; Humboldt-Universitaet, Berlin; Ilgenfritz, E.M.; Perlt, H.; Rakow, P.; Schierholz, G.; Forschungszentrum Juelich GmbH; Schiller, A.

    1995-06-01

    We report on a high statistics quenched lattice QCD calculation of the deep-inelastic structure functions F 1 , F 2 , g 1 and g 2 of the proton and neutron. The theoretical basis for the calculation is the operator product expansion. We consider the moments of the leading twist operators up to spin four. Using Wilson fermions the calculation is done for three values of K, and we perform the extrapolation to the chiral limit. The renormalization constants, which lead us from lattice to continuum operators, are calculated in perturbation theory to one loop order. (orig.)

  20. Structural fragment clustering reveals novel structural and functional motifs in α-helical transmembrane proteins

    Directory of Open Access Journals (Sweden)

    Vassilev Boris

    2010-04-01

    Full Text Available Abstract Background A large proportion of an organism's genome encodes for membrane proteins. Membrane proteins are important for many cellular processes, and several diseases can be linked to mutations in them. With the tremendous growth of sequence data, there is an increasing need to reliably identify membrane proteins from sequence, to functionally annotate them, and to correctly predict their topology. Results We introduce a technique called structural fragment clustering, which learns sequential motifs from 3D structural fragments. From over 500,000 fragments, we obtain 213 statistically significant, non-redundant, and novel motifs that are highly specific to α-helical transmembrane proteins. From these 213 motifs, 58 of them were assigned to function and checked in the scientific literature for a biological assessment. Seventy percent of the motifs are found in co-factor, ligand, and ion binding sites, 30% at protein interaction interfaces, and 12% bind specific lipids such as glycerol or cardiolipins. The vast majority of motifs (94% appear across evolutionarily unrelated families, highlighting the modularity of functional design in membrane proteins. We describe three novel motifs in detail: (1 a dimer interface motif found in voltage-gated chloride channels, (2 a proton transfer motif found in heme-copper oxidases, and (3 a convergently evolved interface helix motif found in an aspartate symporter, a serine protease, and cytochrome b. Conclusions Our findings suggest that functional modules exist in membrane proteins, and that they occur in completely different evolutionary contexts and cover different binding sites. Structural fragment clustering allows us to link sequence motifs to function through clusters of structural fragments. The sequence motifs can be applied to identify and characterize membrane proteins in novel genomes.

  1. Electronic structure of the BiSI cluster

    International Nuclear Information System (INIS)

    Audzijonis, A.; Gaigalas, G.; Zigas, L.; Pauliukas, A.; Zaltauskas, R.; Cerskus, A.; Narusis, J.; Kvedaravicius, A.

    2007-01-01

    The energy levels of valence bands (VB) and core levels (CL) of the BiSI crystals have been investigated theoretically. The molecular model of this crystal was used for calculation of VB and CL by the unrestricted Hartree-Fock method using GAMESS program, with Hw and MINI basis set. The molecular cluster consisting of 20 molecules of BiSI was used for calculations of averaged total density of states including atom vibrations. The spectra of averaged total density of states from VB of BiSI cluster has been compared with experimental X-ray photoelectron spectra (XPS) of VB of SbSI crystal. The results clarify that the atomic vibrations is one of possible reasons for the smoother appearance of the experimental XPS. The investigation of vibrational spectrum reveals new experimental information about the reflection spectrum of BiSI crystals. The cluster model calculations have shown that the splitting of the CL in the BiSI may be caused by the photoelectron emission from the atoms at the surface that is in different valence states. The cluster model calculation showed that splitting energy of CL depends on difference of ionic charges of the same atoms at the edges of BiSI cluster

  2. Electronic structure of the BiSI cluster

    Energy Technology Data Exchange (ETDEWEB)

    Audzijonis, A. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Gaigalas, G. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Institute of Theoretical Physics and Astronomy, Vilnius University, A. Gostauto 12, LT-01108 Vilnius (Lithuania); Zigas, L. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania)]. E-mail: kkol@vpu.lt; Pauliukas, A. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Zaltauskas, R. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Cerskus, A. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Narusis, J. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Institute of Theoretical Physics and Astronomy, Vilnius University, A. Gostauto 12, LT-01108 Vilnius (Lithuania); Kvedaravicius, A. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania)

    2007-03-15

    The energy levels of valence bands (VB) and core levels (CL) of the BiSI crystals have been investigated theoretically. The molecular model of this crystal was used for calculation of VB and CL by the unrestricted Hartree-Fock method using GAMESS program, with Hw and MINI basis set. The molecular cluster consisting of 20 molecules of BiSI was used for calculations of averaged total density of states including atom vibrations. The spectra of averaged total density of states from VB of BiSI cluster has been compared with experimental X-ray photoelectron spectra (XPS) of VB of SbSI crystal. The results clarify that the atomic vibrations is one of possible reasons for the smoother appearance of the experimental XPS. The investigation of vibrational spectrum reveals new experimental information about the reflection spectrum of BiSI crystals. The cluster model calculations have shown that the splitting of the CL in the BiSI may be caused by the photoelectron emission from the atoms at the surface that is in different valence states. The cluster model calculation showed that splitting energy of CL depends on difference of ionic charges of the same atoms at the edges of BiSI cluster.

  3. THE STRUCTURAL EVOLUTION OF FORMING AND EARLY STAGE STAR CLUSTERS

    International Nuclear Information System (INIS)

    Jaehnig, Karl O.; Da Rio, Nicola; Tan, Jonathan C.

    2015-01-01

    We study the degree of angular substructure in the stellar position distribution of young members of Galactic star-forming regions, looking for correlations with distance from cluster center, surface number density of stars, and local dynamical age. To this end we adopt the catalog of members in 18 young (∼1-3 Myr) clusters from the Massive Young Star-Forming Complex Study in Infrared and X-ray Survey and the statistical analysis of the angular dispersion parameter, δ ADP, N . We find statistically significant correlation between δ ADP, N and physical projected distance from the center of the clusters, with the centers appearing smoother than the outskirts, consistent with more rapid dynamical processing on local dynamical, free-fall or orbital timescales. Similarly, smoother distributions are seen in regions of higher surface density, or older dynamical ages. These results indicate that dynamical processing that erases substructure is already well-advanced in young, sometimes still-forming, clusters. Such observations of the dissipation of substructure have the potential to constrain theoretical models of the dynamical evolution of young and forming clusters

  4. Polarized light scattering as a probe for changes in chromosome structure

    Energy Technology Data Exchange (ETDEWEB)

    Shapiro, Daniel Benjamin [Univ. of California, Berkeley, CA (United States)

    1993-10-01

    Measurements and calculations of polarized light scattering are applied to chromosomes. Calculations of the Mueller matrix, which completely describes how the polarization state of light is altered upon scattering, are developed for helical structures related to that of chromosomes. Measurements of the Mueller matrix are presented for octopus sperm heads, and dinoflagellates. Comparisons of theory and experiment are made. A working theory of polarized light scattering from helices is developed. The use of the first Born approximation vs the coupled dipole approximation are investigated. A comparison of continuous, calculated in this work, and discrete models is also discussed. By comparing light scattering measurements with theoretical predictions the average orientation of DNA in an octopus sperm head is determined. Calculations are made for the Mueller matrix of DNA plectonemic helices at UV, visible and X-ray wavelengths. Finally evidence is presented that the chromosomes of dinoflagellates are responsible for observed differential scattering of circularly-polarized light. This differential scattering is found to vary in a manner that is possibly correlated to the cell cycle of the dinoflagellates. It is concluded that by properly choosing the wavelength probe polarized light scattering can provide a useful tool to study chromosome structure.

  5. Structural transition of (InSb)n clusters at n = 6-10

    Science.gov (United States)

    Lu, Qi Liang; Luo, Qi Quan; Huang, Shou Guo; Li, Yi De

    2016-10-01

    An optimization strategy combining global semi-empirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (InSb)n clusters with n = 6-10. A new structural growth pattern of the clusters was observed. The lowest energy structures of (InSb)6 and (InSb)8 were different from that of previously reported results. Competition existed between core-shell and cage-like structures of (InSb)8. The structural transition of (InSb)n clusters occurred at size n = 8-9. For (InSb)9 and (InSb)10 clusters, core-shell structure were more energetically favorable than the cage. The corresponding electronic properties were investigated.

  6. Theoretical study of the structure of a Ga{sub 6}N{sub 6} cluster

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin; Li Baoxing

    2003-08-25

    The structures and energies of a Ga{sub 6}N{sub 6} cluster have been calculated using a full-potential linear-muffin-tin-orbital (FP-LMTO) method, combined with molecular dynamics and simulated annealing techniques. We obtained 19 structures for a Ga{sub 6}N{sub 6} cluster. The most stable structure we obtained is a C{sub s} three-dimensional structure with a N{sub 2} and N{sub 3} subunits. The calculated results show that the existence of strong N-N bonds still dominates the structure of a Ga{sub 6}N{sub 6} cluster, supporting the previous result made by Kandalam et al. [J. Phys. Chem. B 106 (2002) 1945]. Through the calculation of the density of states we found that the most stable structure of Ga{sub 6}N{sub 6} clusters presented semiconductor-like properties.

  7. Fabrication, polarization, and characterization of PVDF matrix composites for integrated structural load sensing

    International Nuclear Information System (INIS)

    Haghiashtiani, Ghazaleh; Greminger, Michael A

    2015-01-01

    The focus of this work is to evaluate a new carbon fiber reinforced composite structure with integrated sensing capabilities. In this composite structure, the typical matrix material used for carbon fiber reinforced composites is replaced with the thermoplastic polyvinylidene difluoride (PVDF). Since PVDF has piezoelectric properties, it enables the structure to be used for integrated load sensing. In addition, the electrical conductivity property of the carbon fabric is harnessed to form the electrodes of the integrated sensor. In order to prevent the carbon fiber electrodes from shorting to each other, a thin Kevlar fabric layer is placed between the two carbon fiber electrode layers as a dielectric. The optimal polarization parameters were determined using a design of experiments approach. Once polarized, the samples were then used in compression and tensile tests to determine the effective d 33 and d 31 piezoelectric coefficients. The degree of polarization of the PVDF material was determined by relating the effective d 33 coefficient of the composite to the achieved d 33 of the PVDF component of the composite using a closed form expression. Using this approach, it was shown that optimal polarization of the composite material results in a PVDF component d 33 of 3.2 pC N −1 . Moreover, the Young’s modulus of the composite structure has been characterized. (paper)

  8. Detection of secondary structure elements in proteins by hydrophobic cluster analysis.

    Science.gov (United States)

    Woodcock, S; Mornon, J P; Henrissat, B

    1992-10-01

    Hydrophobic cluster analysis (HCA) is a protein sequence comparison method based on alpha-helical representations of the sequences where the size, shape and orientation of the clusters of hydrophobic residues are primarily compared. The effectiveness of HCA has been suggested to originate from its potential ability to focus on the residues forming the hydrophobic core of globular proteins. We have addressed the robustness of the bidimensional representation used for HCA in its ability to detect the regular secondary structure elements of proteins. Various parameters have been studied such as those governing cluster size and limits, the hydrophobic residues constituting the clusters as well as the potential shift of the cluster positions with respect to the position of the regular secondary structure elements. The following results have been found to support the alpha-helical bidimensional representation used in HCA: (i) there is a positive correlation (clearly above background noise) between the hydrophobic clusters and the regular secondary structure elements in proteins; (ii) the hydrophobic clusters are centred on the regular secondary structure elements; (iii) the pitch of the helical representation which gives the best correspondence is that of an alpha-helix. The correspondence between hydrophobic clusters and regular secondary structure elements suggests a way to implement variable gap penalties during the automatic alignment of protein sequences.

  9. Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters using Density Functional Theory

    Science.gov (United States)

    2017-05-05

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--17-9724 Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters...TELEPHONE NUMBER (include area code) b. ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Equilibrium Structures and Absorption...and electronic excited-state absorption spectra for eqilibrium structures of SixOy molecular clusters using density function theory (DFT) and time

  10. Carbon based nanostructures: diamond clusters structured with nanotubes

    Directory of Open Access Journals (Sweden)

    O.A. Shenderova

    2003-01-01

    Full Text Available Feasibility of designing composites from carbon nanotubes and nanodiamond clusters is discussed based on atomistic simulations. Depending on nanotube size and morphology, some types of open nanotubes can be chemically connected with different facets of diamond clusters. The geometrical relation between different types of nanotubes and different diamond facets for construction of mechanically stable composites with all bonds saturated is summarized. Potential applications of the suggested nanostructures are briefly discussed based on the calculations of their electronic properties using environment dependent self-consistent tight-binding approach.

  11. Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent

    Science.gov (United States)

    Bryce, Richard A.; Vincent, Mark A.; Malcolm, Nathaniel O. J.; Hillier, Ian H.; Burton, Neil A.

    1998-08-01

    A new hybrid quantum mechanical/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water-water and fluoride-water interactions are derived, with the fluoride anion being described by density functional theory and a large Gaussian basis. The role of solvent polarization in determining the structure and energetics of F(H2O)4- clusters is investigated, predicting a slightly greater stability of the interior compared to the surface structure, in agreement with ab initio studies. An extended Lagrangian treatment of the polarizable water, in which the water atomic charges fluctuate dynamically, is used to study the dynamics of F(H2O)4- cluster. A simulation using a fixed solvent charge distribution indicates principally interior, solvated states for the cluster. However, a preponderance of trisolvated configurations is observed using the polarizable model at 300 K, which involves only three direct fluoride-water hydrogen bonds. Ab initio calculations confirm this trisolvated species as a thermally accessible state at room temperature, in addition to the tetrasolvated interior and surface structures. Extension of this polarizable water model to fluoride clusters with five and six waters gave less satisfactory agreement with experimental energies and with ab initio geometries. However, our results do suggest that a quantitative model of solvent polarization is fundamental for an accurate understanding of the properties of anionic water clusters.

  12. Portable ultrahigh-vacuum sample storage system for polarization-dependent total-reflection fluorescence x-ray absorption fine structure spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Yoshihide, E-mail: e0827@mosk.tytlabs.co.jp; Nishimura, Yusaku F.; Suzuki, Ryo; Beniya, Atsushi; Isomura, Noritake [Toyota Central R& D Labs., Inc., Yokomichi 41-1, Nagakute, Aichi 480-1192 (Japan); Uehara, Hiromitsu; Asakura, Kiyotaka; Takakusagi, Satoru [Catalysis Research Center, Hokkaido University, Kita 21-10, Sapporo, Hokkaido 001-0021 (Japan); Nimura, Tomoyuki [AVC Co., Ltd., Inada 1450-6, Hitachinaka, Ibaraki 312-0061 (Japan)

    2016-03-15

    A portable ultrahigh-vacuum sample storage system was designed and built to investigate the detailed geometric structures of mass-selected metal clusters on oxide substrates by polarization-dependent total-reflection fluorescence x-ray absorption fine structure spectroscopy (PTRF-XAFS). This ultrahigh-vacuum (UHV) sample storage system provides the handover of samples between two different sample manipulating systems. The sample storage system is adaptable for public transportation, facilitating experiments using air-sensitive samples in synchrotron radiation or other quantum beam facilities. The samples were transferred by the developed portable UHV transfer system via a public transportation at a distance over 400 km. The performance of the transfer system was demonstrated by a successful PTRF-XAFS study of Pt{sub 4} clusters deposited on a TiO{sub 2}(110) surface.

  13. Polarization Selectivity of Artificial Anisotropic Structures Based on DNA-Like Helices

    International Nuclear Information System (INIS)

    Semchenko, I. V.; Khakhomov, S. A.; Balmakov, A. P.

    2010-01-01

    Currently, 2D and 3D structures of different symmetries can be formed from DNA molecules. The electromagnetic properties of this new natural chiral material can be changed by metalizing DNA. Spatial structures of this type can be used in nanotechnology to prepare metamaterials for the far-UV region. It is shown by the example of an octahedron and a cube composed of DNA-like helices that these structures may exhibit polarization selectivity to electromagnetic radiation. In addition, it is suggested that the effect of the polarization selectivity of DNA-like artificial structures may also occur in the soft X-ray region for all living organisms in nature due to the universal DNA form.

  14. Dark energy and the structure of the Coma cluster of galaxies

    Science.gov (United States)

    Chernin, A. D.; Bisnovatyi-Kogan, G. S.; Teerikorpi, P.; Valtonen, M. J.; Byrd, G. G.; Merafina, M.

    2013-05-01

    Context. We consider the Coma cluster of galaxies as a gravitationally bound physical system embedded in the perfectly uniform static dark energy background as implied by ΛCDM cosmology. Aims: We ask if the density of dark energy is high enough to affect the structure of a large and rich cluster of galaxies. Methods: We base our work on recent observational data on the Coma cluster, and apply our theory of local dynamical effects of dark energy, including the zero-gravity radius RZG of the local force field as the key parameter. Results: 1) Three masses are defined that characterize the structure of a regular cluster: the matter mass MM, the dark-energy effective mass MDE (antigravity affects the structure of the Coma cluster strongly at large radii R ≳ 14 Mpc and should be considered when its total mass is derived.

  15. Structure and dynamics of ion clusters in linear octupole traps: Phase diagrams, chirality, and melting mechanisms

    International Nuclear Information System (INIS)

    Yurtsever, E.; Onal, E. D.; Calvo, F.

    2011-01-01

    The stable structures and melting dynamics of clusters of identical ions bound by linear octupole radiofrequency traps are theoretically investigated by global optimization methods and molecular dynamics simulations. By varying the cluster sizes in the range of 10-1000 ions and the extent of trap anisotropy by more than one order of magnitude, we find a broad variety of stable structures based on multiple rings at small sizes evolving into tubular geometries at large sizes. The binding energy of these clusters is well represented by two contributions arising from isotropic linear and octupolar traps. The structures generally exhibit strong size effects, and chiral arrangements spontaneously emerge in many crystals. Sufficiently large clusters form nested, coaxial tubes with different thermal stabilities. As in isotropic octupolar clusters, the inner tubes melt at temperatures that are lower than the overall melting point.

  16. Experimental results on polarized structure functions in deep inelastic lepton-nucleon scattering

    International Nuclear Information System (INIS)

    Stuart, L.

    1994-08-01

    A summary is given of experimental results on spin structure functions of the proton g 1 p (x,Q 2 ), deuteron g 1 d (x,Q 2 ), and neutron g 1 n (x,Q 2 ) as measured in deep inelastic scattering of polarized leptons from a polarized target. All results are consistent with the Bjorken sum rule predictions at the Q 2 of each experiment. The data do not support the Ellis-Jaffe sum rule prediction for the proton which implies that the hencity carried by the strange quark may be nonzero and that the net quark helicity is smaller than expected from simple quark models

  17. Study of structure and spectroscopy of water–hydroxide ion clusters ...

    Indian Academy of Sciences (India)

    Experimen- talists are interested in determining the bonding,1–18 structure and spectroscopy of these systems and the- oreticians have contributed to the logical explanation of experimental findings. There are different types of systems ranging from atomic clusters, especially noble gas clusters (modelled by Lennard Jones ...

  18. Ground state structures and properties of Si3Hn (n= 1–6) clusters

    Indian Academy of Sciences (India)

    The ground state structures and properties of Si3H (1 ≤ ≤ 6) clusters have been calculated using Car–Parrinello molecular dynamics with simulated annealing and steepest descent optimization methods. We have studied cohesive energy per particle and first excited electronic level gap of the clusters as a function of ...

  19. Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity.

    Science.gov (United States)

    Sun, Geng; Sautet, Philippe

    2018-02-28

    Reactivity studies on catalytic transition metal clusters are usually performed on a single global minimum structure. With the example of a Pt 13 cluster under a pressure of hydrogen, we show from first-principle calculations that low energy metastable structures of the cluster can play a major role for catalytic reactivity and that hence consideration of the global minimum structure alone can severely underestimate the activity. The catalyst is fluxional with an ensemble of metastable structures energetically accessible at reaction conditions. A modified genetic algorithm is proposed to comprehensively search for the low energy metastable ensemble (LEME) structures instead of merely the global minimum structure. In order to reduce the computational cost of density functional calculations, a high dimensional neural network potential is employed to accelerate the exploration. The presence and influence of LEME structures during catalysis is discussed by the example of H covered Pt 13 clusters for two reactions of major importance: hydrogen evolution reaction and methane activation. The results demonstrate that although the number of accessible metastable structures is reduced under reaction condition for Pt 13 clusters, these metastable structures can exhibit high activity and dominate the observed activity due to their unique electronic or structural properties. This underlines the necessity of thoroughly exploring the LEME structures in catalysis simulations. The approach enables one to systematically address the impact of isomers in catalysis studies, taking into account the high adsorbate coverage induced by reaction conditions.

  20. Evolution of galaxy cluster scaling and structural properties from XMM observations: probing the physics of structure formation

    International Nuclear Information System (INIS)

    Anokhin, Sergey

    2008-01-01

    Clusters of galaxies are the largest gravitationally bound objects in the Universe. It is possible to study the hierarchical structure formation based on these youngest objects in the Universe. In order to complete the results found with hot clusters, we choose the cold distant galaxy clusters selected from The Southern SHARC catalogue. In the same time, we studied archived galaxy clusters to test the theory and treatment analysis. To study these weak cluster of galaxies, we optimized our treatment analysis: in particular, searching for the best background subtraction and modeling it for our surface brightness profile and spectra. Our results are in a good agreement with Scaling Relation obtained from hot galaxy clusters. (author) [fr

  1. Tip-induced domain structures and polarization switching in ferroelectric amino acid glycine

    Energy Technology Data Exchange (ETDEWEB)

    Seyedhosseini, E., E-mail: Seyedhosseini@ua.pt; Ivanov, M. [CICECO-Aveiro Institute of Materials and Department of Physics, University of Aveiro, 3810-193 Aveiro (Portugal); Bdikin, I. [TEMA and Department of Mechanical Engineering, University of Aveiro, 3810-193 Aveiro (Portugal); Vasileva, D. [Institute of Natural Sciences, Ural Federal University, 620000 Ekaterinburg (Russian Federation); Kudryavtsev, A. [Moscow State Institute of Radioengineering, Electronics and Automation, 119454 Moscow (Russian Federation); Rodriguez, B. J. [Conway Institute of Biomolecular and Biomedical Research and School of Physics, University College Dublin, Dublin (Ireland); Kholkin, A. L. [CICECO-Aveiro Institute of Materials and Department of Physics, University of Aveiro, 3810-193 Aveiro (Portugal); Institute of Natural Sciences, Ural Federal University, 620000 Ekaterinburg (Russian Federation)

    2015-08-21

    Bioorganic ferroelectrics and piezoelectrics are becoming increasingly important in view of their intrinsic compatibility with biological environment and biofunctionality combined with strong piezoelectric effect and a switchable polarization at room temperature. Here, we study tip-induced domain structures and polarization switching in the smallest amino acid β-glycine, representing a broad class of non-centrosymmetric amino acids. We show that β-glycine is indeed a room-temperature ferroelectric and polarization can be switched by applying a bias to non-polar cuts via a conducting tip of atomic force microscope (AFM). Dynamics of these in-plane domains is studied as a function of an applied voltage and pulse duration. The domain shape is dictated by polarization screening at the domain boundaries and mediated by growth defects. Thermodynamic theory is applied to explain the domain propagation induced by the AFM tip. Our findings suggest that the properties of β-glycine are controlled by the charged domain walls which in turn can be manipulated by an external bias.

  2. Unique spin-polarized transmission effects in a QD ring structure

    Science.gov (United States)

    Hedin, Eric; Joe, Yong

    2010-10-01

    Spintronics is an emerging field in which the spin of the electron is used for switching purposes and to communicate information. In order to obtain spin-polarized electron transmission, the Zeeman effect is employed to produce spin-split energy states in quantum dots which are embedded in the arms of a mesoscopic Aharonov-Bohm (AB) ring heterostructure. The Zeeman splitting of the QD energy levels can be induced by a parallel magnetic field, or by a perpendicular field which also produces AB-effects. The combination of these effects on the transmission resonances of the structure is studied analytically and several parameter regimes are identified which produce a high degree of spin-polarized output. Contour and line plots of the weighted spin polarization as a function of electron energy and magnetic field are presented to visualize the degree of spin-polarization. Taking advantage of these unique parameter regimes shows the potential promise of such devices for producing spin-polarized currents.

  3. A catalogue of masses, structural parameters and velocity dispersion profiles of 112 Milky Way globular clusters

    Science.gov (United States)

    Baumgardt, H.; Hilker, M.

    2018-05-01

    We have determined masses, stellar mass functions and structural parameters of 112 Milky Way globular clusters by fitting a large set of N-body simulations to their velocity dispersion and surface density profiles. The velocity dispersion profiles were calculated based on a combination of more than 15,000 high-precision radial velocities which we derived from archival ESO/VLT and Keck spectra together with ˜20, 000 published radial velocities from the literature. Our fits also include the stellar mass functions of the globular clusters, which are available for 47 clusters in our sample, allowing us to self-consistently take the effects of mass segregation and ongoing cluster dissolution into account. We confirm the strong correlation between the global mass functions of globular clusters and their relaxation times recently found by Sollima & Baumgardt (2017). We also find a correlation of the escape velocity from the centre of a globular cluster and the fraction of first generation stars (FG) in the cluster recently derived for 57 globular clusters by Milone et al. (2017), but no correlation between the FG star fraction and the global mass function of a globular cluster. This could indicate that the ability of a globular cluster to keep the wind ejecta from the polluting star(s) is the crucial parameter determining the presence and fraction of second generation stars and not its later dynamical mass loss.

  4. PREFACE: 10th International Conference on Clustering Aspects of Nuclear Structure and Dynamics (CLUSTER'12)

    Science.gov (United States)

    Lovas, R. G.; Dombrádi, Zs; Kiss, G. G.; Kruppa, A. T.; Lévai, G.

    2013-04-01

    As Editors of this Proceedings volume and organizers as well as participants of the Conference, let us sum up a few facts about the Conference and let us add some subjective notes. The conference was held at Köolcsey Centre, a prestigious site of scientific and business meetings and cultural events in the city of Debrecen, Hungary, 24-28 September 2012. The city was chosen as the home of the Institute of Nuclear Research of the Hungarian Academy of Sciences, the home institution of the organizers. The Institute was visited by some of the participants. The organizing team was complemented by some belonging to the University of Debrecen, which made it possible to hold the conference dinner in the marvellous covered 'ceremonial court' of the University. The participants were taken for an excursion and wine tasting to a wine cellar at Tokaj, centre of, historically, the most significant wine producing area in Hungary. By coincidence, the closing day coincided with the day of what is called the Researchers' Night in the European Union. That night, (or rather, that evening) every year there is a public lecture in the Institute of Nuclear Research for a general audience, mainly secondary-school pupils. The public lecture scheduled on this occasion was held by one of the participants of the conference who represented the world outside Hungary and yet was able to deliver a talk in Hungarian. He is Professor Kálmán Varga, Vanderbilt University. The title of his talk was Simulation of Nanosystems ( http://kutatokejszakaja.hu/2012/esemenynaptar/esemeny.php?id=112&menu_id=4). There were 115 registered participants, representing 22 countries of Europe, Africa, Asia, Central, South and North America. We had 44 plenary talks and 47 talks presented in parallel sessions. In the Programme list the talks are arranged following the session structure of the Conference. In this list the invited speakers are marked by asterisks. All the talks in the plenary sessions were invited talks

  5. Ionospheric plasma density structures associated with magnetopause motion: a case study using the Cluster spacecraft and the EISCAT Svalbard Radar

    Directory of Open Access Journals (Sweden)

    F. Pitout

    2004-07-01

    Full Text Available On 5 January 2003, the footprint of the Cluster spacecraft, then orbiting in the dayside magnetosphere near the magnetopause, was in the close vicinity of the EISCAT Svalbard Radar (ESR in the dayside afternoon sector. This configuration made possible the study of the magnetopause motion and its direct consequences on the ionospheric plasma at high latitude. Cluster observed multiple magnetopause crossings despite its high latitude, while on the ground the magnetic activity was very low, whereas the ionospheric plasma sounded by the ESR exhibited poleward moving plasma density structures. In this paper, we compare the satellite and radar data, in order to show that the plasma density structures are directly related to the magnetopause motion and its associated pulsed ionospheric flow. We propose that the variations in electric field make the convection velocity vary enough to alter the electron population by accelerating the chemistry in the F-region and act as a source of electron depletion. The magnetopause motion is in this case, a source of plasma density structures in the polar dayside ionosphere.

  6. Application of empirical hydration distribution functions around polar atoms for assessing hydration structures of proteins

    International Nuclear Information System (INIS)

    Matsuoka, Daisuke; Nakasako, Masayoshi

    2013-01-01

    Highlights: ► Empirical distribution functions of water molecules in protein hydration are made. ► The functions measure how hydrogen-bond geometry in hydration deviate from ideal. ► The functions assess experimentally identified hydration structures of protein. - Abstract: To quantitatively characterize hydrogen-bond geometry in local hydration structures of proteins, we constructed a set of empirical hydration distribution functions (EHDFs) around polar protein atoms in the main and side chains of 11 types of hydrophilic amino acids (D. Matsuoka, M. Nakasako, Journal of Physical Chemistry B 113 (2009) 11274). The functions are the ensemble average of possible hydration patterns around the polar atoms, and describe the anisotropic deviations from ideal hydrogen bond geometry. In addition, we defined probability distribution function of hydration water molecules (PDFH) over the hydrophilic surface of a protein as the sum of EHDFs of solvent accessible polar protein atoms. The functions envelop most of hydration sites identified in crystal structures of proteins (D. Matsuoka, M. Nakasako, Journal of Physical Chemistry B 114 (2010) 4652). Here we propose the application of EHDFs and PDFHs for assessing crystallographically identified hydration structures of proteins. First, hydration water molecules are classified with respect to the geometry in hydrogen bonds in referring EHDFs. Difference Fourier electron density map weighted by PDFH of protein is proposed to identify easily density peaks as candidates of hydration water molecules. A computer program implementing those ideas was developed and used for assessing hydration structures of proteins

  7. Ground state structures and properties of Si3Hn (n = 1–6) clusters

    Indian Academy of Sciences (India)

    Unknown

    Keywords. Car–Parrinello molecular dynamics; hydrogenated silicon clusters; electronic structure calcula- ... the molecular dynamics simulation, allows us to describe dynamics of ... work through charge density analysis (Balamurugan and.

  8. Program package for calculating matrix elements of two-cluster structures in nuclei

    International Nuclear Information System (INIS)

    Krivec, R.; Mihailovic, M.V.; Kernforschungszentrum Karlsruhe G.m.b.H.

    1982-01-01

    Matrix elements of operators between Slater determinants of two-cluster structures must be expanded into partial waves for the purpose of angular momentum projection. The expansion coefficients contain integrals over the spherical angles theta and phi. (orig.)

  9. Enhanced magnetostriction derived from magnetic single domain structures in cluster-assembled SmCo films

    Science.gov (United States)

    Bai, Yulong; Yang, Bo; Guo, Fei; Lu, Qingshan; Zhao, Shifeng

    2017-11-01

    Cluster-assembled SmCo alloy films were prepared by low energy cluster beam deposition. The structure, magnetic domain, magnetization, and magnetostriction of the films were characterized. It is shown that the as-prepared films are assembled in compact and uniformly distributed spherical cluster nanoparticles, most of which, after vacuum in situ annealing at 700 K, aggregated to form cluster islands. These cluster islands result in transformations from superparamagnetic states to magnetic single domain (MSD) states in the films. Such MSD structures contribute to the enhanced magnetostrictive behaviors with a saturation magnetostrictive coefficient of 160 × 10-6 in comparison to 105 × 10-6 for the as-prepared films. This work demonstrates candidate materials that could be applied in nano-electro-mechanical systems, low power information storage, and weak magnetic detecting devices.

  10. Study of the nuclear structure of 3He by means of polarization observables

    International Nuclear Information System (INIS)

    Weinriefer, Markus

    2011-01-01

    With the possibility to measure several polarization degrees of freedom in the quasi-elastic electron scattering of 3 He is a new way to access small, but important partial wave contributions (S ' , D-wave) to the 3 He ground state. This gives direct access to a better understanding of the three-body-system. It also opens up a way to directly test the 3 He structure and dynamics. With this information it is possible to test ab initio calculations and to calculate corrections that are needed for different experiments (measurement of G en for example). Modern Faddeev-calculations do not only give a quantitative description of the 3 He ground state. They also give insight in so called spin dependent momentum distributions. A systematic experimental investigation is needed to get a good basis for tests of the theoretical models. A triple-polarization-experiment can give important data in this field. Also with the help of such an experiment one can investigate if polarized 3 He can be used as an effective polarized proton target by the method of ''deuteron-tagging''. The experiment presented in this work combines for the first time beam- and target-polarization as well as a measurement of the polarization of the outgoing proton. The measurement was done in summer of 2007 at the three spectrometer setup of the A1 collaboration at the MAMI accelerator. A beam energy of E=855 MeV was used and we measured at q 2 =-0.14 (GeV/c) 2 (ω=0.13 GeV, q=0.4 GeV/c). The measured cross section, as well as the beam-target- and triple-asymmetry were compared to a theoretical calculation by J. Golak (he gives a plane wave impulse approximation (PWIA) calculation and a calculation also taking final state interaction into account). The cross section was also compared to a model by de Forest that is using a measured spectral function. The comparison shows a good agreement between the measured cross section as well as the double and triple asymmetry and the theoretical calculations. The

  11. Photonic-structured fibers assembled from cellulose nanocrystals with tunable polarized selective reflection.

    Science.gov (United States)

    Meng, Xin; Pan, Hui; Lu, Tao; Chen, Zhixin; Chen, Yanru; Zhang, Di; Zhu, Shenmin

    2018-05-14

    Fibers with self-assembled photonic structures are of special interest for their unique photonic properties and potential applications in smart textile industry. Inspired by nature, photonic-structured fibers were fabricated through the self-assembly of chiral nematic cellulose nanocrystals (CNC) and the fibers show tunable brilliant and selectively reflected colors under crossed-polarization. A simple wet-spinning method was applied to prepare composite fibers of mixed CNC matrix and polyvinyl alcohol (PVA) additions. During the processing, cholesteric CNC phase formed photonic fibers through a self-assembly process. The selective reflection color of the composite fibers in polarized condition shows a typical red-shift tendency with the increase of the PVA content, which is attributed to the increased helical pitch of the CNC. Furthermore, polarized angle can also alter the reflected colors. Owing to the excellent selective reflection properties under polarized condition, CNC-based photonic fibers are promising as the next-generation smart fibers, applied in the fields of specific display and sensing. © 2018 IOP Publishing Ltd.

  12. Structural analysis of polarizing indels: an emerging consensus on the root of the tree of life

    Directory of Open Access Journals (Sweden)

    Bourne Philip E

    2009-08-01

    Full Text Available Abstract Background The root of the tree of life has been a holy grail ever since Darwin first used the tree as a metaphor for evolution. New methods seek to narrow down the location of the root by excluding it from branches of the tree of life. This is done by finding traits that must be derived, and excluding the root from the taxa those traits cover. However the two most comprehensive attempts at this strategy, performed by Cavalier-Smith and Lake et al., have excluded each other's rootings. Results The indel polarizations of Lake et al. rely on high quality alignments between paralogs that diverged before the last universal common ancestor (LUCA. Therefore, sequence alignment artifacts may skew their conclusions. We have reviewed their data using protein structure information where available. Several of the conclusions are quite different when viewed in the light of structure which is conserved over longer evolutionary time scales than sequence. We argue there is no polarization that excludes the root from all Gram-negatives, and that polarizations robustly exclude the root from the Archaea. Conclusion We conclude that there is no contradiction between the polarization datasets. The combination of these datasets excludes the root from every possible position except near the Chloroflexi. Reviewers This article was reviewed by Greg Fournier (nominated by J. Peter Gogarten, Purificación López-García, and Eugene Koonin.

  13. Structure and Dynamics of the Globular Cluster Palomar 13

    Science.gov (United States)

    Bradford, J. D.; Geha, M.; Muñoz, R. R.; Santana, F. A.; Simon, J. D.; Côté, P.; Stetson, P. B.; Kirby, E.; Djorgovski, S. G.

    2011-12-01

    We present Keck/DEIMOS spectroscopy and Canada-France-Hawaii Telescope/MegaCam photometry for the Milky Way globular cluster Palomar 13. We triple the number of spectroscopically confirmed members, including many repeat velocity measurements. Palomar 13 is the only known globular cluster with possible evidence for dark matter, based on a Keck/High Resolution Echelle Spectrometer 21 star velocity dispersion of σ = 2.2 ± 0.4 km s-1. We reproduce this measurement, but demonstrate that it is inflated by unresolved binary stars. For our sample of 61 stars, the velocity dispersion is σ = 0.7+0.6 -0.5 km s-1. Combining our DEIMOS data with literature values, our final velocity dispersion is σ = 0.4+0.4 -0.3 km s-1. We determine a spectroscopic metallicity of [Fe/H] = -1.6 ± 0.1 dex, placing a 1σ upper limit of σ[Fe/H] ~ 0.2 dex on any internal metallicity spread. We determine Palomar 13's total luminosity to be MV = -2.8 ± 0.4, making it among the least luminous known globular clusters. The photometric isophotes are regular out to the half-light radius and mildly irregular outside this radius. The outer surface brightness profile slope is shallower than typical globular clusters (Σvpropr η, η = -2.8 ± 0.3). Thus at large radius, tidal debris is likely affecting the appearance of Palomar 13. Combining our luminosity with the intrinsic velocity dispersion, we find a dynamical mass of M 1/2 = 1.3+2: 7 -1.3 × 103 M ⊙ and a mass-to-light ratio of M/LV = 2.4+5.0 -2.4 M ⊙/L ⊙. Within our measurement errors, the mass-to-light ratio agrees with the theoretical predictions for a single stellar population. We conclude that, while there is some evidence for tidal stripping at large radius, the dynamical mass of Palomar 13 is consistent with its stellar mass and neither significant dark matter, nor extreme tidal heating, is required to explain the cluster dynamics. The data presented herein were obtained at the W. M. Keck Observatory, which is operated as a

  14. Kendall’s tau and agglomerative clustering for structure determination of hierarchical Archimedean copulas

    Directory of Open Access Journals (Sweden)

    Górecki J.

    2017-01-01

    Full Text Available Several successful approaches to structure determination of hierarchical Archimedean copulas (HACs proposed in the literature rely on agglomerative clustering and Kendall’s correlation coefficient. However, there has not been presented any theoretical proof justifying such approaches. This work fills this gap and introduces a theorem showing that, given the matrix of the pairwise Kendall correlation coefficients corresponding to a HAC, its structure can be recovered by an agglomerative clustering technique.

  15. Theoretical study of structures of Ga{sub 5}N{sub 5} cluster

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin

    2002-12-23

    The structures and energies of a Ga{sub 5}N{sub 5} cluster have been calculated using a full-potential linear-muffin-tin-orbital (FP-LMTO) method, combined with molecular dynamics technique. Twenty-four structures for a Ga{sub 5}N{sub 5} cluster have been obtained. The most stable structure is a C{sub 1} planar structure with a N{sub 3} subunit. The Ga{sub 5}N{sub 5} clusters show a preference for a N{sub 3} subunit, revealing the same behavior as in the Ga{sub 3}N{sub 3} and Ga{sub 4}N{sub 4} clusters. The existence of strong N-N bonds dominates the structure of a Ga{sub 5}N{sub 5} cluster. Through the calculation of the density of states we found that the most stable structure of Ga{sub 5}N{sub 5} clusters presented semiconductor-like properties.

  16. Internal Spin Structure of the Nucleon in Polarized Deep Inelastic Muon-Nucleon Scattering

    International Nuclear Information System (INIS)

    Wislicki, W.

    1998-01-01

    We present the study of the internal spin structure of the nucleon in spin-dependent deep inelastic scattering of muons on nucleons. The data were taken by the NA47 experiment of the Spin Muon Collaboration (SMC) on the high energy muon beam at CERN. The experiment used the polarized proton and deuteron targets. The structure function g 1 p (x) and g 1 d (x) were determined from the asymmetries of the spin-dependent event rates in the range of 0.003 2 >=10 GeV 2 . Using the first moments of these structure functions an agreement with the Bjorken sum rule prediction was found within one standard deviation. The first moments of g 1 (x), for both proton and deuteron, are smaller than the Ellis-Jaffe sum rule prediction. This disagreement can be interpreted in terms of negative polarization of the strange sea in the nucleon. The singlet part of the axial current matrix element can be interpreted as an overall spin carried by quarks in the nucleon. Its value is significantly smaller than nucleon spin. Semi-inclusive asymmetries of yields of positive and negative hadrons produced on both targets were also measured and analysed in term of quark-parton model, together with inclusive asymmetries. From this analysis the quark spin distributions were determined, separately for valence u and d quarks and for non-strange sea quarks. Valence u quarks are positively polarized and their polarization increases with x. Valence d quarks are negatively polarized and their polarization does not exhibit any x-dependence. The non-strange sea is unpolarized in the whole measured range of x. The first moments of the valance quark spin distributions were found consistent with the values obtained from weak decay constants F and D and their second moments are consistent with lattice QCD calculations. In the QCD analysis of the world data the first moment of the gluon spin distribution was found with a large error. Also, a search for a non-perturbative anomaly at high x was done on the world

  17. A Precision Measurement of the Neutron Spin Structure Functions Using a Polarized HE-3 Target

    International Nuclear Information System (INIS)

    Smith, T

    2003-01-01

    This thesis describes a precision measurement of the neutron spin dependent structure function, g 1 n (x). The measurement was made by the E154 collaboration at SLAC using a longitudinally polarized, 48.3 GeV electron beam, and a 3 He target polarized by spin exchange with optically pumped rubidium. A target polarization as high as 50% was achieved. The elements of the experiment which pertain to the polarized 3 He target will be described in detail in this thesis. To achieve a precision measurement, it has been necessary to minimize the systematic error from the uncertainty in the target parameters. All of the parameters of the target have been carefully measured, and the most important parameters of the target have been measured using multiple techniques. The polarization of the target was measured using nuclear magnetic resonance techniques, and has been calibrated using both proton NMR and by measuring the shift of the Rb Zeeman resonance frequency due to the 3 He polarization. The fraction of events which originated in the 3 He, as measured by the spectrometers, has been determined using a physical model of the target and the spectrometers. It was also measured during the experiment using a variable pressure 3 He reference cell in place of the polarized 3 He target. The spin dependent structure function g 1 n (z) was measured in the Bjorken x range of 0.014 2 of 5 (GeV/c) 2 . One of the primary motivations for this experiment was to test the Bjorken sum rule. Because the experiment had smaller statistical errors and a broader kinematic coverage than previous experiments, the behavior of the spin structure function g 1 n (x) could be studied in detail at low values of the Bjorken scaling variable x. It was found that g 1 n (x) has a strongly divergent behavior at low values of x, calling into question the methods commonly used to extrapolate the value of g 1 n (x) to low x. The precision of the measurement made by the E154 collaboration at SLAC puts a tighter

  18. A Precision Measurement of the Neutron Spin Structure Functions Using a Polarized HE-3 Target

    Energy Technology Data Exchange (ETDEWEB)

    Smith, T

    2003-11-05

    This thesis describes a precision measurement of the neutron spin dependent structure function, g{sub 1}{sup n}(x). The measurement was made by the E154 collaboration at SLAC using a longitudinally polarized, 48.3 GeV electron beam, and a {sup 3}He target polarized by spin exchange with optically pumped rubidium. A target polarization as high as 50% was achieved. The elements of the experiment which pertain to the polarized {sup 3}He target will be described in detail in this thesis. To achieve a precision measurement, it has been necessary to minimize the systematic error from the uncertainty in the target parameters. All of the parameters of the target have been carefully measured, and the most important parameters of the target have been measured using multiple techniques. The polarization of the target was measured using nuclear magnetic resonance techniques, and has been calibrated using both proton NMR and by measuring the shift of the Rb Zeeman resonance frequency due to the {sup 3}He polarization. The fraction of events which originated in the {sup 3}He, as measured by the spectrometers, has been determined using a physical model of the target and the spectrometers. It was also measured during the experiment using a variable pressure {sup 3}He reference cell in place of the polarized {sup 3}He target. The spin dependent structure function g{sub 1}{sup n}(z) was measured in the Bjorken x range of 0.014 < x < 0.7 with an average Q{sup 2} of 5 (GeV/c){sup 2}. One of the primary motivations for this experiment was to test the Bjorken sum rule. Because the experiment had smaller statistical errors and a broader kinematic coverage than previous experiments, the behavior of the spin structure function g{sub 1}{sup n}(x) could be studied in detail at low values of the Bjorken scaling variable x. It was found that g{sub 1}{sup n}(x) has a strongly divergent behavior at low values of x, calling into question the methods commonly used to extrapolate the value of g

  19. M31 GLOBULAR CLUSTER STRUCTURES AND THE PRESENCE OF X-RAY BINARIES

    International Nuclear Information System (INIS)

    Agar, J. R. R.; Barmby, P.

    2013-01-01

    The Andromeda galaxy, M31, has several times the number of globular clusters found in the Milky Way. It contains a correspondingly larger number of low-mass X-ray binaries (LMXBs) associated with globular clusters, and as such can be used to investigate the cluster properties that lead to X-ray binary formation. The best tracer of the spatial structure of M31 globulars is the high-resolution imaging available from the Hubble Space Telescope (HST), and we have used HST data to derive structural parameters for 29 LMXB-hosting M31 globular clusters. These measurements are combined with structural parameters from the literature for a total of 41 (of 50 known) LMXB clusters and a comparison sample of 65 non-LMXB clusters. Structural parameters measured in blue bandpasses are found to be slightly different (smaller core radii and higher concentrations) than those measured in red bandpasses; this difference is enhanced in LMXB clusters and could be related to stellar population differences. Clusters with LMXBs show higher collision rates for their mass compared to clusters without LMXBs, and collision rates estimated at the core radius show larger offsets than rates estimated at the half-light radius. These results are consistent with the dynamical formation scenario for LMXBs. A logistic regression analysis finds that, as expected, the probability of a cluster hosting an LMXB increases with increasing collision rate and proximity to the galaxy center. The same analysis finds that probability of a cluster hosting an LMXB decreases with increasing cluster mass at a fixed collision rate, although we caution that this could be due to sample selection effects. Metallicity is found to be a less important predictor of LMXB probability than collision rate, mass, or distance, even though LMXB clusters have a higher metallicity on average. This may be due to the interaction of location and metallicity: a sample of M31 LMXBs with a greater range in galactocentric distance would

  20. Electronic structure of vacancies and vacancy clusters in simple metals

    International Nuclear Information System (INIS)

    Manninen, M.; Nieminen, R.M.

    1978-05-01

    The self-consistent density functional approach has been applied in a study of electronic properties of vacancies and vacancy clusters in simple metals. The electron density profiles and potentials have been obtained for spherical voids of varying size. The formation energies and residual resistivities have been calculated for vacancies using both perturbational and variational inclusion of discrete lattice effects. The relation of the void properties to the plane surface ones is studied, and the inadequacy of the jellium-based methods to high-index faces is demonstrated. (author)

  1. Cluster structure in the correlation coefficient matrix can be characterized by abnormal eigenvalues

    Science.gov (United States)

    Nie, Chun-Xiao

    2018-02-01

    In a large number of previous studies, the researchers found that some of the eigenvalues of the financial correlation matrix were greater than the predicted values of the random matrix theory (RMT). Here, we call these eigenvalues as abnormal eigenvalues. In order to reveal the hidden meaning of these abnormal eigenvalues, we study the toy model with cluster structure and find that these eigenvalues are related to the cluster structure of the correlation coefficient matrix. In this paper, model-based experiments show that in most cases, the number of abnormal eigenvalues of the correlation matrix is equal to the number of clusters. In addition, empirical studies show that the sum of the abnormal eigenvalues is related to the clarity of the cluster structure and is negatively correlated with the correlation dimension.

  2. Quadrupole and octupole collectivity and cluster structures in neon isotopes

    Science.gov (United States)

    Marević, P.; Ebran, J.-P.; Khan, E.; Nikšić, T.; Vretenar, D.

    2018-02-01

    The lowest positive- and negative-parity bands of 20Ne and neutron-rich even-even Ne isotopes are investigated using a theoretical framework based on energy density functionals. Starting from a self-consistent relativistic Hartree-Bogoliubov calculation of axially symmetric and reflection-asymmetric deformation energy surfaces, the collective symmetry-conserving states are built using projection techniques and the generator coordinate method. Overall a good agreement with the experimental excitation energies and transition rates is obtained. In particular, the model provides an accurate description of the excitation spectra and transition probabilities in 20Ne. The contribution of cluster configurations to the low-energy states is discussed, as well as the transitional character of the ground state. The analysis is extended to 22Ne and the shape-coexisting isotope 24Ne, and to the drip-line nuclei 32Ne and 34Ne. The role of valence neutrons in the formation of molecular-type bonds between clusters is discussed.

  3. Effects of clustering structure on volumetric properties of amino acids in (DMSO + water) mixtures

    International Nuclear Information System (INIS)

    Huang Aimin; Liu Chunli; Ma Lin; Tong Zhangfa; Lin Ruisen

    2012-01-01

    Graphical abstract: Together with static light scattering measurement, volumetric properties of glycine, L-alanine and L-serine were determined and utilized to reveal the microscopic solvent structure of (DMSO + water) mixtures and its influence on the interaction between DMSO and amino acids from a clustering point of view. The results demonstrated that the interaction between amino acids and DMSO was greatly related to the clustering structure of the mixed solvent and that amino acids interacted with already established solvent clusters. Hydrophobic aggregating of DMSO lead to a decrease in the hydrophobic effect of DMSO and the hydrophobic–hydrophilic and hydrophobic–hydrophobic interaction with amino acids, which was reflected by the solvation of proteins. Highlights: ► Determine volumetric properties of three amino acids in aqueous DMSO in details. ► Static light scattering measurement for clustering structure of aqueous DMSO. ► Volumetric behaviour of amino acids depends on clustering structure of aqueous DMSO. ► Clustering structure of aqueous DMSO influences solvation of protein and cellulose. - Abstract: For a better understanding on the functions of DMSO in biological systems at a relatively lower concentration, apparent molar volumes of three typical amino acids, glycine, L-alanine and L-serine in (DMSO + water) mixtures were determined and the transfer volumes from water to the mixtures were evaluated. Together with static light scattering measurement, the results were utilised to reveal the microscopic solvent structure of (DMSO + water) mixtures and its influence on the interaction between DMSO and amino acids from a clustering point of view. The results demonstrate that the interaction between amino acids and DMSO is greatly related to the clustering structure of the mixed solvent and that amino acids interacted with already established solvent clusters. The linear dependence of transfer volume of amino acids on DMSO concentration up to 2

  4. Weighted similarity-based clustering of chemical structures and bioactivity data in early drug discovery.

    Science.gov (United States)

    Perualila-Tan, Nolen Joy; Shkedy, Ziv; Talloen, Willem; Göhlmann, Hinrich W H; Moerbeke, Marijke Van; Kasim, Adetayo

    2016-08-01

    The modern process of discovering candidate molecules in early drug discovery phase includes a wide range of approaches to extract vital information from the intersection of biology and chemistry. A typical strategy in compound selection involves compound clustering based on chemical similarity to obtain representative chemically diverse compounds (not incorporating potency information). In this paper, we propose an integrative clustering approach that makes use of both biological (compound efficacy) and chemical (structural features) data sources for the purpose of discovering a subset of compounds with aligned structural and biological properties. The datasets are integrated at the similarity level by assigning complementary weights to produce a weighted similarity matrix, serving as a generic input in any clustering algorithm. This new analysis work flow is semi-supervised method since, after the determination of clusters, a secondary analysis is performed wherein it finds differentially expressed genes associated to the derived integrated cluster(s) to further explain the compound-induced biological effects inside the cell. In this paper, datasets from two drug development oncology projects are used to illustrate the usefulness of the weighted similarity-based clustering approach to integrate multi-source high-dimensional information to aid drug discovery. Compounds that are structurally and biologically similar to the reference compounds are discovered using this proposed integrative approach.

  5. The structures of P{sub 8} and P{sub 9} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin; Zhao Wei; Li Baoxing [Zhejiang Univ., Hangzhou, ZJ (China). Dept. of Physics

    2001-08-01

    Full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO MD) calculations have been performed to investigate the structures and energies of P{sub 8} and P{sub 9} clusters. We get fourteen stable structures for P{sub 8} and fifteen stable structures for P{sub 9}. The results confirm that ''cuneane'' structure is the most stable isomer of P{sub 8} clusters. However, the distortion of a D{sub 3h} prism, which has not been reported so far, is the most stable among the fifteen P{sub 9} isomers. (orig.)

  6. Application of the AMPLE cluster-and-truncate approach to NMR structures for molecular replacement

    Energy Technology Data Exchange (ETDEWEB)

    Bibby, Jaclyn [University of Liverpool, Liverpool L69 7ZB (United Kingdom); Keegan, Ronan M. [Research Complex at Harwell, STFC Rutherford Appleton Laboratory, Didcot OX11 0FA (United Kingdom); Mayans, Olga [University of Liverpool, Liverpool L69 7ZB (United Kingdom); Winn, Martyn D. [Science and Technology Facilities Council Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Rigden, Daniel J., E-mail: drigden@liv.ac.uk [University of Liverpool, Liverpool L69 7ZB (United Kingdom)

    2013-11-01

    Processing of NMR structures for molecular replacement by AMPLE works well. AMPLE is a program developed for clustering and truncating ab initio protein structure predictions into search models for molecular replacement. Here, it is shown that its core cluster-and-truncate methods also work well for processing NMR ensembles into search models. Rosetta remodelling helps to extend success to NMR structures bearing low sequence identity or high structural divergence from the target protein. Potential future routes to improved performance are considered and practical, general guidelines on using AMPLE are provided.

  7. Equilibrium structures and flows of polar and nonpolar liquids in different carbon nanotubes

    Science.gov (United States)

    Abramyan, Andrey K.; Bessonov, Nick M.; Mirantsev, Leonid V.; Chevrychkina, Anastasiia A.

    2018-03-01

    Molecular dynamics (MD) simulations of equilibrium structures and flows of polar water and nonpolar methane confined by single-walled carbon nanotubes (SWCNTs) with circular and square cross sections and bounding walls with regular graphene structure and random (amorphous) distribution of carbon atoms have been performed. The results of these simulations show that equilibrium structures of both confined liquids depend strongly on the shape of the cross section of SWCNTs, whereas the structure of their bounding walls has a minor influence on these structures. On contrary, the external pressure driven water and methane flows through above mentioned SWCNTs depend significantly on both the shape of their cross sections and the structure of their bounding walls.

  8. Electric polarization switching in an atomically thin binary rock salt structure

    Science.gov (United States)

    Martinez-Castro, Jose; Piantek, Marten; Schubert, Sonja; Persson, Mats; Serrate, David; Hirjibehedin, Cyrus F.

    2018-01-01

    Inducing and controlling electric dipoles is hindered in the ultrathin limit by the finite screening length of surface charges at metal-insulator junctions1-3, although this effect can be circumvented by specially designed interfaces4. Heterostructures of insulating materials hold great promise, as confirmed by perovskite oxide superlattices with compositional substitution to artificially break the structural inversion symmetry5-8. Bringing this concept to the ultrathin limit would substantially broaden the range of materials and functionalities that could be exploited in novel nanoscale device designs. Here, we report that non-zero electric polarization can be induced and reversed in a hysteretic manner in bilayers made of ultrathin insulators whose electric polarization cannot be switched individually. In particular, we explore the interface between ionic rock salt alkali halides such as NaCl or KBr and polar insulating Cu2N terminating bulk copper. The strong compositional asymmetry between the polar Cu2N and the vacuum gap breaks inversion symmetry in the alkali halide layer, inducing out-of-plane dipoles that are stabilized in one orientation (self-poling). The dipole orientation can be reversed by a critical electric field, producing sharp switching of the tunnel current passing through the junction.

  9. Neural coding of image structure and contrast polarity of Cartesian, hyperbolic, and polar gratings in the primary and secondary visual cortex of the tree shrew.

    Science.gov (United States)

    Poirot, Jordan; De Luna, Paolo; Rainer, Gregor

    2016-04-01

    We comprehensively characterize spiking and visual evoked potential (VEP) activity in tree shrew V1 and V2 using Cartesian, hyperbolic, and polar gratings. Neural selectivity to structure of Cartesian gratings was higher than other grating classes in both visual areas. From V1 to V2, structure selectivity of spiking activity increased, whereas corresponding VEP values tended to decrease, suggesting that single-neuron coding of Cartesian grating attributes improved while the cortical columnar organization of these neurons became less precise from V1 to V2. We observed that neurons in V2 generally exhibited similar selectivity for polar and Cartesian gratings, suggesting that structure of polar-like stimuli might be encoded as early as in V2. This hypothesis is supported by the preference shift from V1 to V2 toward polar gratings of higher spatial frequency, consistent with the notion that V2 neurons encode visual scene borders and contours. Neural sensitivity to modulations of polarity of hyperbolic gratings was highest among all grating classes and closely related to the visual receptive field (RF) organization of ON- and OFF-dominated subregions. We show that spatial RF reconstructions depend strongly on grating class, suggesting that intracortical contributions to RF structure are strongest for Cartesian and polar gratings. Hyperbolic gratings tend to recruit least cortical elaboration such that the RF maps are similar to those generated by sparse noise, which most closely approximate feedforward inputs. Our findings complement previous literature in primates, rodents, and carnivores and highlight novel aspects of shape representation and coding occurring in mammalian early visual cortex. Copyright © 2016 the American Physiological Society.

  10. Structure, reactivity and electronic properties of Mn doped Ni{sub 13} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, Radhashyam; Datta, Soumendu; Mookerjee, Abhijit, E-mail: abhijit.mookerjee61@gmail.com

    2013-06-15

    In this work we have studied the structural and magnetic properties of Ni{sub 13} cluster mono- and bi-doped with Mn atoms. We have noted their tendency of being reactive toward the H{sub 2} molecule. We have found unusually enhanced stability in the mono-doped cluster (i.e. of the Ni{sub 12}Mn) and the diminished stability of the corresponding chemisorbed cluster, Ni{sub 12}MnH{sub 2}. Our analysis of the stability and HOMO–LUMO gap explains this unusual behavior. Interestingly, we have also seen the quenching in the net magnetic moment upon H{sub 2} absorption in the doped Ni{sub 13−m}Mn{sub m} alloy clusters. This has been reported earlier for smaller Ni{sub n} clusters [1].

  11. Structure, reactivity and electronic properties of Mn doped Ni13 clusters

    International Nuclear Information System (INIS)

    Banerjee, Radhashyam; Datta, Soumendu; Mookerjee, Abhijit

    2013-01-01

    In this work we have studied the structural and magnetic properties of Ni 13 cluster mono- and bi-doped with Mn atoms. We have noted their tendency of being reactive toward the H 2 molecule. We have found unusually enhanced stability in the mono-doped cluster (i.e. of the Ni 12 Mn) and the diminished stability of the corresponding chemisorbed cluster, Ni 12 MnH 2 . Our analysis of the stability and HOMO–LUMO gap explains this unusual behavior. Interestingly, we have also seen the quenching in the net magnetic moment upon H 2 absorption in the doped Ni 13−m Mn m alloy clusters. This has been reported earlier for smaller Ni n clusters [1

  12. Structure, reactivity and electronic properties of Mn doped Ni13 clusters

    Science.gov (United States)

    Banerjee, Radhashyam; Datta, Soumendu; Mookerjee, Abhijit

    2013-06-01

    In this work we have studied the structural and magnetic properties of Ni13 cluster mono- and bi-doped with Mn atoms. We have noted their tendency of being reactive toward the H2 molecule. We have found unusually enhanced stability in the mono-doped cluster (i.e. of the Ni12Mn) and the diminished stability of the corresponding chemisorbed cluster, Ni12MnH2. Our analysis of the stability and HOMO-LUMO gap explains this unusual behavior. Interestingly, we have also seen the quenching in the net magnetic moment upon H2 absorption in the doped NiMnm alloy clusters. This has been reported earlier for smaller Nin clusters [1].

  13. Structure investigation of metal ions clustering in dehydrated gel using x-ray anomalous dispersion effect

    CERN Document Server

    Soejima, Y; Sugiyama, M; Annaka, M; Nakamura, A; Hiramatsu, N; Hara, K

    2003-01-01

    The structure of copper ion clusters in dehydrated N-isopropylacrylamide/sodium acrylate (NIPA/SA) gel has been studied by means of small angle X-ray scattering (SAXS) method. In order to distinguish the intensity scattered by Cu ions, the X-ray anomalous dispersion effect around the Cu K absorption edge has been coupled with SAXS. It is found that the dispersion effect dependent on the incident X-ray energy is remarkable only at the momentum transfer q = 0.031 A sup - sup 1 , where a SAXS peak is observed. The results indicate that copper ions form clusters in the dehydrated gel, and that the mean size of clusters is the same as that of SA clusters produced by microphase separation. It is therefore naturally presumed that copper ions are adsorbed into the SA molecules. On the basis of the presumption, a mechanism is proposed for microphase-separation and clustering of Cu ions.

  14. Ab initio random structure search for 13-atom clusters of fcc elements

    International Nuclear Information System (INIS)

    Chou, J P; Hsing, C R; Wei, C M; Cheng, C; Chang, C M

    2013-01-01

    The 13-atom metal clusters of fcc elements (Al, Rh, Ir, Ni, Pd, Pt, Cu, Ag, Au) were studied by density functional theory calculations. The global minima were searched for by the ab initio random structure searching method. In addition to some new lowest-energy structures for Pd 13 and Au 13 , we found that the effective coordination numbers of the lowest-energy clusters would increase with the ratio of the dimer-to-bulk bond length. This correlation, together with the electronic structures of the lowest-energy clusters, divides the 13-atom clusters of these fcc elements into two groups (except for Au 13 , which prefers a two-dimensional structure due to the relativistic effect). Compact-like clusters that are composed exclusively of triangular motifs are preferred for elements without d-electrons (Al) or with (nearly) filled d-band electrons (Ni, Pd, Cu, Ag). Non-compact clusters composed mainly of square motifs connected by some triangular motifs (Rh, Ir, Pt) are favored for elements with unfilled d-band electrons. (paper)

  15. Cluster Structure of 12C and 11Be

    International Nuclear Information System (INIS)

    Freer, M.; Fujita, H.; Buthelezi, Z.; Carter, J.; Fearick, R.W.; Foertsch, S.V.; Neveling, R.; Perez, S.M.; Papka, P.; Smit, F.D.; Swartz, J.A.; Usman, I.; Haigh, P.J.; Ashwood, N.I.; Bloxham, T.; Curtis, N.; McEwan, P.; Bohlen, H.G.; Dorsch, T.; Kokalova, Tz.

    2010-01-01

    The structure of the nucleus 12 C is discussed, in particular the spectrum of states above the α-decay threshold. A search for the 2 + excitation of the Hoyle-state is reported. The structural link between halo-like states and molecular states is explored in the case of 11 Be.

  16. Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics

    Science.gov (United States)

    Ünal, Aslı; Bozkaya, Uǧur

    2018-03-01

    An extensive study of structures and energetics for anionic pentamer and hexamer clusters is performed employing high level ab initio quantum chemical methods, such as the density-fitted orbital-optimized linearized coupled-cluster doubles (DF-OLCCD), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] methods. In this study, sixteen anionic pentamer clusters and eighteen anionic hexamer clusters are reported. Relative, binding, and vertical detachment energies (VDE) are presented at the complete basis set limit (CBS), extrapolating energies of aug4-cc-pVTZ and aug4-cc-pVQZ custom basis sets. The largest VDE values obtained at the CCSD(T)/CBS level are 9.9 and 11.2 kcal mol-1 for pentamers and hexamers, respectively, which are in very good agreement with the experimental values of 9.5 and 11.1 kcal mol-1. Our binding energy results, at the CCSD(T)/CBS level, indicate strong bindings in anionic clusters due to hydrogen bond interactions. The average binding energy per water molecules is -5.0 and -5.3 kcal mol-1 for pentamers and hexamers, respectively. Furthermore, our results demonstrate that the DF-OLCCD method approaches to the CCSD(T) quality for anionic clusters. The inexpensive analytic gradients of DF-OLCCD compared to CCSD or CCSD(T) make it very attractive for high-accuracy studies.

  17. Evolution of the electronic structure and properties of neutral and charged aluminum clusters: A comprehensive analysis

    International Nuclear Information System (INIS)

    Rao, B.K.; Jena, P.

    1999-01-01

    Density-functional theory with generalized gradient approximation for the exchange-correlation potential has been used to calculate the global equilibrium geometries and electronic structure of neutral, cationic, and anionic aluminum clusters containing up to 15 atoms. The total energies of these clusters are then used to study the evolution of their binding energy, relative stability, fragmentation channels, ionization potential, and vertical and adiabatic electron affinities as a function of size. The geometries are found to undergo a structural change from two dimensional to three dimensional when the cluster contains 6 atoms. An interior atom emerges only when clusters contain 11 or more atoms. The geometrical changes are accompanied by corresponding changes in the coordination number and the electronic structure. The latter is reflected in the relative concentration of the s and p electrons of the highest occupied molecular orbital. Aluminum behaves as a monovalent atom in clusters containing less than seven atoms and as a trivalent atom in clusters containing seven or more atoms. The binding energy evolves monotonically with size, but Al 7 , Al 7 + , Al 7 - , Al 11 - , and Al 13 - exhibit greater stability than their neighbors. Although the neutral clusters do not conform to the jellium model, the enhanced stability of these charged clusters is demonstrated to be due to the electronic shell closure. The fragmentation proceeds preferably by the ejection of a single atom irrespective of the charge state of the parent clusters. While odd-atom clusters carry a magnetic moment of 1μ B as expected, clusters containing even number of atoms carry 2μ B for n≤10 and 0 ampersand hthinsp;μ B for n>10. The calculated results agree very well with all available experimental data on magnetic properties, ionization potentials, electron affinities, and fragmentation channels. The existence of isomers of Al 13 cluster provides a unique perspective on the anomaly in the

  18. Electronic structure and optical properties of the thiolate-protected Au28(SMe)20 cluster.

    Science.gov (United States)

    Knoppe, Stefan; Malola, Sami; Lehtovaara, Lauri; Bürgi, Thomas; Häkkinen, Hannu

    2013-10-10

    The recently reported crystal structure of the Au28(TBBT)20 cluster (TBBT: p-tert-butylbenzenethiolate) is analyzed with (time-dependent) density functional theory (TD-DFT). Bader charge analysis reveals a novel trimeric Au3(SR)4 binding motif. The cluster can be formulated as Au14(Au2(SR)3)4(Au3(SR)4)2. The electronic structure of the Au14(6+) core and the ligand-protected cluster were analyzed, and their stability can be explained by formation of distorted eight-electron superatoms. Optical absorption and circular dichroism (CD) spectra were calculated and compared to the experiment. Assignment of handedness of the intrinsically chiral cluster is possible.

  19. A-dependence of structure functions and multiquark clusters in nuclei

    International Nuclear Information System (INIS)

    Kondratyuk, L.; Shmatikov, M.

    1984-01-01

    Assuming existence of 12q-clusters (bags) in nuclei the structure functions of deep inelastic scattering of leptons on nuclei are discussed. Universal momentum distribution of quarks in a multiquark cluster is used with high-momentum component falling exponentially PHIsub(q)sup(2)(k) approximately esup(-k/ksub(0)) with k 0 approximately equal to 50-60 MeV/c. The admixture of 12q-cluster W required for the description of SLAG data increases from 10% for 4 He to 30% for Au. The A-dependence of W agrees well with the A-dependence of cumulative particle spectra

  20. Semiparametric Bayesian analysis of accelerated failure time models with cluster structures.

    Science.gov (United States)

    Li, Zhaonan; Xu, Xinyi; Shen, Junshan

    2017-11-10

    In this paper, we develop a Bayesian semiparametric accelerated failure time model for survival data with cluster structures. Our model allows distributional heterogeneity across clusters and accommodates their relationships through a density ratio approach. Moreover, a nonparametric mixture of Dirichlet processes prior is placed on the baseline distribution to yield full distributional flexibility. We illustrate through simulations that our model can greatly improve estimation accuracy by effectively pooling information from multiple clusters, while taking into account the heterogeneity in their random error distributions. We also demonstrate the implementation of our method using analysis of Mayo Clinic Trial in Primary Biliary Cirrhosis. Copyright © 2017 John Wiley & Sons, Ltd.

  1. Circularly-polarized, semitransparent and double-sided holograms based on helical photonic structures.

    Science.gov (United States)

    Kobashi, Junji; Yoshida, Hiroyuki; Ozaki, Masanori

    2017-11-28

    Recent advances in nanofabrication techniques are opening new frontiers in holographic devices, with the capability to integrate various optical functions in a single device. However, while most efficient holograms are achieved in reflection-mode configurations, they are in general opaque because of the reflective substrate that must be used, and therefore, have limited applicability. Here, we present a semi-transparent, reflective computer-generated hologram that is circularly-polarization dependent, and reconstructs different wavefronts when viewed from different sides. The integrated functionality is realized using a single thin-film of liquid crystal with a self-organized helical structure that Bragg reflects circularly-polarized light over a certain band of wavelengths. Asymmetry depending on the viewing side is achieved by exploiting the limited penetration depth of light in the helical structure as well as the nature of liquid crystals to conform to different orientational patterns imprinted on the two substrates sandwiching the material. Also, because the operation wavelength is determined by the reflection band position, pseudo-color holograms can be made by simply stacking layers with different designs. The unique characteristics of this hologram may find applications in polarization-encoded security holograms and see-through holographic signage where different information need to be displayed depending on the viewing direction.

  2. Structuring heterogeneous biological information using fuzzy clustering of k-partite graphs

    Directory of Open Access Journals (Sweden)

    Theis Fabian J

    2010-10-01

    Full Text Available Abstract Background Extensive and automated data integration in bioinformatics facilitates the construction of large, complex biological networks. However, the challenge lies in the interpretation of these networks. While most research focuses on the unipartite or bipartite case, we address the more general but common situation of k-partite graphs. These graphs contain k different node types and links are only allowed between nodes of different types. In order to reveal their structural organization and describe the contained information in a more coarse-grained fashion, we ask how to detect clusters within each node type. Results Since entities in biological networks regularly have more than one function and hence participate in more than one cluster, we developed a k-partite graph partitioning algorithm that allows for overlapping (fuzzy clusters. It determines for each node a degree of membership to each cluster. Moreover, the algorithm estimates a weighted k-partite graph that connects the extracted clusters. Our method is fast and efficient, mimicking the multiplicative update rules commonly employed in algorithms for non-negative matrix factorization. It facilitates the decomposition of networks on a chosen scale and therefore allows for analysis and interpretation of structures on various resolution levels. Applying our algorithm to a tripartite disease-gene-protein complex network, we were able to structure this graph on a large scale into clusters that are functionally correlated and biologically meaningful. Locally, smaller clusters enabled reclassification or annotation of the clusters' elements. We exemplified this for the transcription factor MECP2. Conclusions In order to cope with the overwhelming amount of information available from biomedical literature, we need to tackle the challenge of finding structures in large networks with nodes of multiple types. To this end, we presented a novel fuzzy k-partite graph partitioning

  3. New Constraints on Spatial Variations of the Fine Structure Constant from Clusters of Galaxies

    Directory of Open Access Journals (Sweden)

    Ivan De Martino

    2016-12-01

    Full Text Available We have constrained the spatial variation of the fine structure constant using multi-frequency measurements of the thermal Sunyaev-Zeldovich effect of 618 X-ray selected clusters. Although our results are not competitive with the ones from quasar absorption lines, we improved by a factor 10 and ∼2.5 previous results from Cosmic Microwave Background power spectrum and from galaxy clusters, respectively.

  4. Chemical probes of metal cluster structure--Fe, Co, Ni, and Cu

    International Nuclear Information System (INIS)

    Parks, E.K.; Zhu, L.; Ho, J.; Riley, S.J.

    1992-01-01

    Chemical reactivity is one of the few methods currently available for investigating the geometrical structure of isolated transition metal clusters. In this paper we summarize what is currently known about the structures of clusters of four transition metals, Fe, Co, Ni, and Cu, in the size range from 13 to 180 atoms. Chemical probes used to determine structural information include reactions with H 2 (D 2 ), H 2 0, NH 3 and N 2 . Measurements at both low coverage and at saturation are discussed

  5. Structures, Vibrational And Electronic Properties Of (F2O)N (N=2-4) Clusters

    International Nuclear Information System (INIS)

    Bahat, M.

    2008-01-01

    Recently, molecular clusters are the subject of several experimental and computational studies by means of their bonding structures. We studied, first time, small difluorine monoxide clusters such as dimer (linear, cyclic, bifurcated), trimer and tetramer structures using B3LYP variant of density functional theory with cc-pVDZ basis set. On the basis of the optimized geometry, various energy properties such as binding energy, molecular orbital energies, two and three body interaction energies have been calculated. Additionally dipole moment, polarizability, anisotropic polarizability and hyper polarizability have been calculated and compared with monomer structure

  6. Polarization modulation based on the hybrid waveguide of graphene sandwiched structure

    Science.gov (United States)

    Yang, Junbo; Chen, Dingbo; Zhang, Jingjing; Zhang, Zhaojian; Huang, Jie

    2017-09-01

    Polarization beam splitter (PBS) plays an important role to realize beam control and modulation. A novel hybrid structure of graphene sandwiched waveguide is proposed to fulfill polarization manipulation and selection based on the refractive index engineering techniques. The fundamental mode of TM cannot be supported in this case. However, both TE and TM mode are excited and transmitting in the hybrid waveguide if the design parameters, including the waveguide width and the waveguide height, are changed. The incident wavelength largely affects the effective index, which results in supporting/not supporting the TM mode. The proposed design exhibits high extinction ratio, compact in size, flexible to control, compatible with CMOS process, and easy to be integrated with other optoelectronic devices, allowing it to be used in optical communication and optical information processing.

  7. Polarization insensitive metamaterial absorber based on E-shaped all-dielectric structure

    Directory of Open Access Journals (Sweden)

    Liyang Li

    2015-03-01

    Full Text Available In this paper, we designed a metamaterial absorber performed in microwave frequency band. This absorber is composed of E-shaped dielectrics which are arranged along different directions. The E-shaped all-dielectric structure is made of microwave ceramics with high permittivity and low loss. Within about 1 GHz frequency band, more than 86% absorption efficiency was observed for this metamaterial absorber. This absorber is polarization insensitive and is stable for incident angles. It is figured out that the polarization insensitive absorption is caused by the nearly located varied resonant modes which are excited by the E-shaped all-dielectric resonators with the same size but in the different direction. The E-shaped dielectric absorber contains intensive resonant points. Our research work paves a way for designing all-dielectric absorber.

  8. Structure evolution during the cooling and coalesced cooling processes of Cu-Co bimetallic clusters

    International Nuclear Information System (INIS)

    Li Guojian; Wang Qiang; Li Donggang; Lue Xiao; He Jicheng

    2008-01-01

    Constant-temperature molecular dynamics with general EAM was employed to study the structure evolutions during the cooling and coalesced cooling processes of Cu-Co bimetallic clusters. It shows that the desired particle morphologies and structures can be obtained by controlling the composition and distribution of hetero atoms during synthesis process

  9. Electric dipole, polarizability and structure of cesium chloride clusters with one-excess electron

    International Nuclear Information System (INIS)

    Jraij, A.; Allouche, A.R.; Rabilloud, F.; Korek, M.; Aubert-Frecon, M.; Rayane, D.; Compagnon, I.; Antoine, R.; Broyer, M.; Dugourd, Ph.

    2006-01-01

    The measurement of the electric dipole of gas phase one-excess electron Cs n Cl n-1 clusters is reported together with a theoretical ab initio prediction of stable structures, dipole moments and electronic polarizabilities for these species in their ground state. Results are in agreement with NaCl cubic structures

  10. Multi-level flow-based Markov clustering for design structure matrices

    NARCIS (Netherlands)

    Wilschut, T.; Etman, P.L.F.; Rooda, J.E.; Adan, I.J.B.F.

    2016-01-01

    For decomposition and integration of systems one requires extensive knowledge on system structure. A Design Structure Matrix (DSM) can provide a simple, compact and visual representation of dependencies between system elements. By permuting the rows and columns of a DSM using a clustering algorithm,

  11. The stabilities and electron structures of Al-Mg clusters with 18 and 20 valence electrons

    Science.gov (United States)

    Yang, Huihui; Chen, Hongshan

    2017-07-01

    The spherical jellium model predicts that metal clusters having 18 and 20 valence electrons correspond to the magic numbers and will show specific stabilities. We explore in detail the geometric structures, stabilities and electronic structures of Al-Mg clusters containing 18 and 20 valence electrons by using genetic algorithm combined with density functional theories. The stabilities of the clusters are governed by the electronic configurations and Mg/Al ratios. The clusters with lower Mg/Al ratios are more stable. The molecular orbitals accord with the shell structures predicted by the jellium model but the 2S level interweaves with the 1D levels and the 2S and 1D orbitals form a subgroup. The clusters having 20 valence electrons form closed 1S21P61D102S2 shells and show enhanced stability. The Al-Mg clusters with a valence electron count of 18 do not form closed shells because one 1D orbital is unoccupied. The ionization potential and electron affinity are closely related to the electronic configurations; their values are determined by the subgroups the HOMO or LUMO belong to. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80042-9

  12. Structures, stabilities, and electronic properties for rare-earth lanthanum doped gold clusters

    International Nuclear Information System (INIS)

    Zhao, Ya-Ru

    2015-01-01

    The structures, stabilities, and electronic properties of rare-earth lanthanum doped gold La 2 Au n (n = 1-9) and pure gold Au n (n ≤ 11) clusters have been investigated by using density functional theory. The optimized geometries show that the lowest energy structures of La 2 Au n clusters favour the 3D structure at n ≥ 3. The lanthanum atoms can strongly enhance the stabilities of gold clusters and tend to occupy the most highly coordinated position. By analysing the gap, vertical ionization potential, and chemical hardness, it is found that the La 2 Au 6 isomer possesses higher stability for small-sized La 2 Au n clusters (n = 1-9). The charges in the La 2 Au n clusters transfer from La atoms to the Au n host. In addition, Wiberg bond indices analysis reveals that the intensity of different bonds of La 2 Au n clusters exhibits a sequence of La-La bond > La-Au bond > Au-Au bond.

  13. Reverse polarity magnetized melt rocks from the Chicxulub impact structure, Yucatan Peninsula, Mexico

    Science.gov (United States)

    Urrutia-Fucugauchi, Jaime; Marin, Luis E.; Sharpton, Virgil L.; Quezada, Juan Manuel

    1993-03-01

    Further paleomagnetic data for core samples of melt rock recovered in the Petroleos Mexicanos (PEMEX) exploratory wells within the Chicxulub structure, northern Yucatan peninsula, Mexico are reported. A previous report by Sharpton showed that the rocks studied contain high iridium levels and shocked breccia clasts, and an Ar-40/Ar-39 age of 65.2 plus or minus 0.4 Ma. The geomagnetic polarity determined for two samples is reverse (R) and was correlated with chron 29R that includes the K/T boundary. Our present analysis is based on two samples from each of three clasts of the melt rock from PEMEX well Y6-N17 (1295 to 1299 m b.s.l.). This study concentrates on the vectorial nature and stability of the remanence (NRM), the magnetic mineralogy and remanence carriers (i.e., the reliability and origin of the record), and on the implications (correlation with expected paleolatitude and polarity). The relative orientation of the drill core samples with respect to the horizontal is known. Samples were stable under alternating field (AF) and thermal treatments, and after removal of a small component they exhibited single-vectorial behavior. The characteristic remanence inclinations show small dispersion and a mean value (-43 deg) in close agreement with the expected inclination and paleolatitude (derived from the North American apparent polar wander path). Isothermal remenence (IRM) acquisition experiments, Lowrie-Fuller tests, coercivity and unblocking temperature spectra of NRM and saturation IRM, susceptibility and Q-coefficient analyses, and the single-component nature indicate a dominant mineralogy of iron-rich titanomagnetites with single or pseduo-single domain states. The stable characteristic magnetization may be interpreted as a result of shock heating of the rock at the time of formation of the inpact structure and its polarity, age, and paleolatitude are consistent with a time about the K/T boundary.

  14. Searching for filaments and large-scale structure around DAFT/FADA clusters

    Science.gov (United States)

    Durret, F.; Márquez, I.; Acebrón, A.; Adami, C.; Cabrera-Lavers, A.; Capelato, H.; Martinet, N.; Sarron, F.; Ulmer, M. P.

    2016-04-01

    Context. Clusters of galaxies are located at the intersection of cosmic filaments and are still accreting galaxies and groups along these preferential directions. However, because of their relatively low contrast on the sky, filaments are difficult to detect (unless a large amount of spectroscopic data are available), and unambiguous detections have been limited until now to relatively low redshifts (zDAFT/FADA survey for which we had deep wide field photometric data. For each cluster, based on a colour-magnitude diagram, we selected galaxies that were likely to belong to the red sequence, and hence to be at the cluster redshift, and built density maps. By computing the background for each of these maps and drawing 3σ contours, we estimated the elongations of the structures detected in this way. Whenever possible, we identified the other structures detected on the density maps with clusters listed in NED. Results: We find clear elongations in twelve clusters out of thirty, with sizes that can reach up to 7.6 Mpc. Eleven other clusters have neighbouring structures, but the zones linking them are not detected in the density maps at a 3σ level. Three clusters show no extended structure and no neighbours, and four clusters are of too low contrast to be clearly visible on our density maps. Conclusions: The simple method we have applied appears to work well to show the existence of filaments and/or extensions around a number of clusters in the redshift range 0.4 cluster samples such as the clusters detected in the CFHTLS and SDSS-Stripe 82 surveys in the near future. Based on our own data (see Guennou et al. 2014) and archive data obtained with MegaPrime/MegaCam, a joint project of CFHT and CEA/DAPNIA, at the Canada-France-Hawaii Telescope (CFHT) which is operated by the National Research Council (NRC) of Canada, the Institut National des Sciences de l'Univers of the Centre National de la Recherche Scientifique of France, and

  15. Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study

    KAUST Repository

    Devi, Assa Aravindh Sasikala

    2014-05-01

    Investigations on freestanding binary and ternary clusters of Fe (x) Co (y) Ir (z) (x + y + z = 5, 6) are carried out using ab initio density functional theory techniques. The geometry, chemical order, binding energy, magnetic moment and electronic structure of the clusters are analyzed for the entire range of composition. Composition dependent structural transition is observed in the five atom clusters, while octahedral geometry prevailed in clusters with six atoms. Both the clusters show increment in binding energy with the increase in number of heterogeneous bonds. Analysis based on the chemical order parameter indicates that clusters favor mixing rather than segregation. The clusters exhibit ferromagnetic ordering and the inter-dependence of optimal cluster geometry to the magnetic moments and electronic structure is observed.

  16. Influence of system temperature on the micro-structures and dynamics of dust clusters in dusty plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Song, Y. L.; Huang, F., E-mail: huangfeng@cau.edu.cn [College of Science, China Agricultural University, Beijing 100083 (China); He, Y. F.; Wu, L. [College of Information and Electrical Engineering, China Agricultural University, Beijing 100083 (China); Liu, Y. H. [School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025 (China); Chen, Z. Y. [Department of Physics, Beijing University of Chemical Technology, Beijing 100029 (China); Yu, M. Y. [Institute for Fusion Theory and Simulation, Zhejiang University, Hangzhou 310027 (China); Institute for Theoretical Physics I, Ruhr University, D-44801 Bochum (Germany)

    2015-06-15

    Influence of the system temperature on the micro-structures and dynamics of dust clusters in dusty plasmas is investigated through laboratory experiment and molecular dynamics simulation. The micro-structures, defect numbers, and pair correlation function of the dust clusters are studied for different system temperatures. The dust grains' trajectories, the mean square displacement, and the corresponding self-diffusion coefficient of the clusters are calculated for different temperatures for illustrating the phase properties of the dust clusters. The simulation results confirm that with the increase in system temperature, the micro-structures and dynamics of dust clusters are gradually changed, which qualitatively agree with experimental results.

  17. Polarized Redundant-Baseline Calibration for 21 cm Cosmology Without Adding Spectral Structure

    Science.gov (United States)

    Dillon, Joshua S.; Kohn, Saul A.; Parsons, Aaron R.; Aguirre, James E.; Ali, Zaki S.; Bernardi, Gianni; Kern, Nicholas S.; Li, Wenyang; Liu, Adrian; Nunhokee, Chuneeta D.; Pober, Jonathan C.

    2018-04-01

    21 cm cosmology is a promising new probe of the evolution of visible matter in our universe, especially during the poorly-constrained Cosmic Dawn and Epoch of Reionization. However, in order to separate the 21 cm signal from bright astrophysical foregrounds, we need an exquisite understanding of our telescopes so as to avoid adding spectral structure to spectrally-smooth foregrounds. One powerful calibration method relies on repeated simultaneous measurements of the same interferometric baseline to solve for the sky signal and for instrumental parameters simultaneously. However, certain degrees of freedom are not constrained by asserting internal consistency between redundant measurements. In this paper, we review the origin of these degeneracies of redundant-baseline calibration and demonstrate how they can source unwanted spectral structure in our measurement and show how to eliminate that additional, artificial structure. We also generalize redundant calibration to dual-polarization instruments, derive the degeneracy structure, and explore the unique challenges to calibration and preserving spectral smoothness presented by a polarized measurement.

  18. A block structure Laplacian for hyperspectral image data clustering

    CSIR Research Space (South Africa)

    Lunga, D

    2013-12-01

    Full Text Available and points to new directions that boost unsupervised pattern classification. In particular, the paper offers design insights on the generation of a well structured graph Laplacian based on an affinity function that induces context-dependence to create compact...

  19. Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

    Directory of Open Access Journals (Sweden)

    Lewis C. Smeeton

    2017-03-01

    Full Text Available The Basin Hopping search method is used to find the global minima (GM and map the energy landscapes of thiocyanate-water clusters, (SCN−(H2On with 3–50 water molecules, with empirical potentials describing the ion-water and water-water interactions. (It should be noted that beyond n = 23, the lowest energy structures were only found in 1 out of 8 searches so they are unlikely to be the true GM but are indicative low energy structures. As for pure water clusters, the low energy isomers of thiocyanate-water clusters show a preponderance of fused water cubes and pentagonal prisms, with the weakly solvated thiocyanate ion lying on the surface, replacing two water molecules along an edge of a water polyhedron and with the sulfur atom in lower coordinated sites than nitrogen. However, by comparison with Density Functional Theory (DFT calculations, the empirical potential is found to overestimate the strength of the thiocyanate-water interaction, especially O–H⋯S, with low energy DFT structures having lower coordinate N and (especially S atoms than for the empirical potential. In the case of these finite ion-water clusters, the chaotropic (“disorder-making” thiocyanate ion weakens the water cluster structure but the water molecule arrangement is not significantly changed.

  20. Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures

    Science.gov (United States)

    Sebastianelli, Francesco; Xu, Minzhong; Bačić, Zlatko

    2008-12-01

    We report diffusion Monte Carlo (DMC) calculations of the quantum translation-rotation (T-R) dynamics of one to five para-H2 (p-H2) and ortho-D2 (o-D2) molecules inside the large hexakaidecahedral (51264) cage of the structure II clathrate hydrate, which was taken to be rigid. These calculations provide a quantitative description of the size evolution of the ground-state properties, energetics, and the vibrationally averaged geometries, of small (p-H2)n and (o-D2)n clusters, n=1-5, in nanoconfinement. The zero-point energy (ZPE) of the T-R motions rises steeply with the cluster size, reaching 74% of the potential well depth for the caged (p-H2)4. At low temperatures, the rapid increase of the cluster ZPE as a function of n is the main factor that limits the occupancy of the large cage to at most four H2 or D2 molecules, in agreement with experiments. Our DMC results concerning the vibrationally averaged spatial distribution of four D2 molecules, their mean distance from the cage center, the D2-D2 separation, and the specific orientation and localization of the tetrahedral (D2)4 cluster relative to the framework of the large cage, agree very well with the low-temperature neutron diffraction experiments involving the large cage with the quadruple D2 occupancy.

  1. Laser - Polarized HE-3 Target Used for a Precision Measurement of the Neutron Spin Structure

    Energy Technology Data Exchange (ETDEWEB)

    Romalis, M

    2003-11-05

    This thesis describes a precision measurement of the deep inelastic neutron spin structure function g{sub 1}{sup n}(x). The main motivation for the experiment is a test of the Bjorken sum rule. Because of smaller statistical errors and broader kinematic coverage than in previous experiments, we are able to study in detail the behavior of the spin structure function g{sub 1}{sup n}(x) for low values of the Bjorken scaling variable x. We find that it has a strongly divergent behavior, in contradiction to the naive predictions of the Regge theory. This calls into question the methods commonly used for extrapolation of g{sub 1}{sup n}(x) to x = 0. The difference between the proton and the neutron spin structure functions is less divergent at low x, so a test of the Bjorken sum rule is possible. We confirm the sum rule with an accuracy of 8%. The experiment was performed at SLAC using a 50 GeV polarized electron beam and a polarized {sup 3}He target. In this thesis the polarized target is described in detail. We used the technique of Rb optical pumping and Rb-He spin exchange to polarize the {sup 3}He. Because of a novel mechanical design our target had the smallest dilution ever achieved for a high density gas target. Since this is a precision measurement, particular efforts were made to reduce the systematic errors due to the uncertainty in the target parameters. Most important parameters were measured by more than one method. We implemented novel techniques for measuring the thickness of the glass windows of the target, the {sup 3}He density, and the polarization. In particular, one of the methods for measuring the gas density relied on the broadening of the Rb optical absorption lines by collisions with {sup 3}He atoms. The calibration of this technique resulted in the most precise measurements of the pressure broadening parameters for {sup 3}He as well as several other gases, which are described in an Appendix. The polarization of the {sup 3}He was also measured by

  2. Stability of polarization in organic ferroelectric metal-insulator-semiconductor (MIS) structures

    Energy Technology Data Exchange (ETDEWEB)

    Kalbitz, Rene; Fruebing, Peter; Gerhard, Reimund [Department of Physics and Astronomy, University of Potsdam, Karl-Liebknecht-Strasse 24-25, 14476, Potsdam (Germany); Taylor, Martin [School of Electronic Engineering, Bangor University, Dean Street, Bangor Gwynedd, LL57 1UT (United Kingdom)

    2011-07-01

    Ferroelectric field effect transistors (FeFETs) offer the prospect of an organic-based memory device. Since the charge transport in such devices is confined to the interface between the insulator and the semiconductor, the focus of the present study was on the investigation of this region. Capacitance-voltage (C-V) measurements of all-organic MIS devices with poly(vinylidenefluoride- trifluoroethylene) (P(VDF-TrFE)) as gate insulator and poly(3-hexylthiophene)(P3HT) as semiconductor were carried out. When the structure was driven into depletion, a positive flat-band voltage shift was observed arising from the change in polarization state of the ferroelectric insulator. When driven into accumulation, the polarization was reversed. It is shown that both polarization states are stable. However, negative charge trapped at the interface during the depletion cycle masks the negative shift in flat-band voltage expected during the sweep to accumulation voltages. Measurements on P(VDF-TrFE)/P3HT based FeFETs yield further evidence for fixed charges at the interface. Output characteristics suggest the injection of negative charges into the interface region when a depletion voltage is applied between source and gate contact.

  3. Density functional study of structural and electronic properties of bimetallic silver-gold clusters: Comparison with pure gold and silver clusters

    Science.gov (United States)

    Bonacic-Koutecky, Vlasta; Burda, Jaroslav; Mitric, Roland; Ge, Maofa; Zampella, Giuseppe; Fantucci, Piercarlo

    2002-08-01

    Bimetallic silver-gold clusters offer an excellent opportunity to study changes in metallic versus "ionic" properties involving charge transfer as a function of the size and the composition, particularly when compared to pure silver and gold clusters. We have determined structures, ionization potentials, and vertical detachment energies for neutral and charged bimetallic AgmAun 3[less-than-or-equal](m+n)[less-than-or-equal]5 clusters. Calculated VDE values compare well with available experimental data. In the stable structures of these clusters Au atoms assume positions which favor the charge transfer from Ag atoms. Heteronuclear bonding is usually preferred to homonuclear bonding in clusters with equal numbers of hetero atoms. In fact, stable structures of neutral Ag2Au2, Ag3Au3, and Ag4Au4 clusters are characterized by the maximum number of hetero bonds and peripheral positions of Au atoms. Bimetallic tetramer as well as hexamer are planar and have common structural properties with corresponding one-component systems, while Ag4Au4 and Ag8 have 3D forms in contrast to Au8 which assumes planar structure. At the density functional level of theory we have shown that this is due to participation of d electrons in bonding of pure Aun clusters while s electrons dominate bonding in pure Agm as well as in bimetallic clusters. In fact, Aun clusters remain planar for larger sizes than Agm and AgnAun clusters. Segregation between two components in bimetallic systems is not favorable, as shown in the example of Ag5Au5 cluster. We have found that the structures of bimetallic clusters with 20 atoms Ag10Au10 and Ag12Au8 are characterized by negatively charged Au subunits embedded in Ag environment. In the latter case, the shape of Au8 is related to a pentagonal bipyramid capped by one atom and contains three exposed negatively charged Au atoms. They might be suitable for activating reactions relevant to catalysis. According to our findings the charge transfer in bimetallic

  4. Relation between financial market structure and the real economy: comparison between clustering methods.

    Science.gov (United States)

    Musmeci, Nicoló; Aste, Tomaso; Di Matteo, T

    2015-01-01

    We quantify the amount of information filtered by different hierarchical clustering methods on correlations between stock returns comparing the clustering structure with the underlying industrial activity classification. We apply, for the first time to financial data, a novel hierarchical clustering approach, the Directed Bubble Hierarchical Tree and we compare it with other methods including the Linkage and k-medoids. By taking the industrial sector classification of stocks as a benchmark partition, we evaluate how the different methods retrieve this classification. The results show that the Directed Bubble Hierarchical Tree can outperform other methods, being able to retrieve more information with fewer clusters. Moreover,we show that the economic information is hidden at different levels of the hierarchical structures depending on the clustering method. The dynamical analysis on a rolling window also reveals that the different methods show different degrees of sensitivity to events affecting financial markets, like crises. These results can be of interest for all the applications of clustering methods to portfolio optimization and risk hedging [corrected].

  5. Relation between financial market structure and the real economy: comparison between clustering methods.

    Directory of Open Access Journals (Sweden)

    Nicoló Musmeci

    Full Text Available We quantify the amount of information filtered by different hierarchical clustering methods on correlations between stock returns comparing the clustering structure with the underlying industrial activity classification. We apply, for the first time to financial data, a novel hierarchical clustering approach, the Directed Bubble Hierarchical Tree and we compare it with other methods including the Linkage and k-medoids. By taking the industrial sector classification of stocks as a benchmark partition, we evaluate how the different methods retrieve this classification. The results show that the Directed Bubble Hierarchical Tree can outperform other methods, being able to retrieve more information with fewer clusters. Moreover,we show that the economic information is hidden at different levels of the hierarchical structures depending on the clustering method. The dynamical analysis on a rolling window also reveals that the different methods show different degrees of sensitivity to events affecting financial markets, like crises. These results can be of interest for all the applications of clustering methods to portfolio optimization and risk hedging [corrected].

  6. The resonating group method three cluster approach to the ground state 9 Li nucleus structure

    International Nuclear Information System (INIS)

    Filippov, G.F.; Pozdnyakov, Yu.A.; Terenetsky, K.O.; Verbitsky, V.P.

    1994-01-01

    The three-cluster approach for light atomic nuclei is formulated in frame of the algebraic version of resonating group method. Overlap integral and Hamiltonian matrix elements on generating functions are obtained for 9 Li nucleus. All permissible by Pauli principle 9 Li different cluster nucleon permutations were taken into account in the calculations. The results obtained can be easily generalised on any three-cluster system up to 12 C. Matrix elements obtained in the work were used in the variational calculations of the ground state energetic and geometric 9 Li characteristics. It is shown that 9 Li ground state is not adequate to the shell model limit and has pronounced three-cluster structure. (author). 16 refs., 4 tab., 2 figs

  7. Three-dimensional thermal structure of the South Polar Vortex of Venus

    Science.gov (United States)

    Hueso, Ricardo; Garate-Lopez, Itziar; Garcia-Muñoz, Antonio; Sánchez-Lavega, Agustín

    2014-11-01

    We have analyzed thermal infrared images provided by the VIRTIS-M instrument aboard Venus Express (VEX) to obtain high resolution thermal maps of the Venus south polar region between 55 and 85 km altitudes. The maps investigate three different dynamical configurations of the polar vortex including its classical dipolar shape, a regularly oval shape and a transition shape between the different configurations of the vortex. We apply the atmospheric model described by García Muñoz et al. (2013) and a variant of the retrieval algorithm detailed in Grassi et al. (2008) to obtain maps of temperature over the Venus south polar region in the quoted altitude range. These maps are discussed in terms of cloud motions and relative vorticity distribution obtained previously (Garate-Lopez et al. 2013). Temperature maps retrieved at 55 - 63 km show the same structures that are observed in the ~5 µm radiance images. This altitude range coincides with the optimal expected values of the cloud top altitude at polar latitudes and magnitudes derived from the analysis of ~5 µm images are measured at this altitude range. We also study the imprint of the vortex on the thermal field above the cloud level which extends up to 80 km. From the temperature maps, we also study the vertical stability of different atmospheric layers. The cold collar is clearly the most statically stable structure at polar latitudes, while the vortex and subpolar latitudes show lower stability values. Furthermore, the hot filaments present within the vortex at 55-63 km exhibit lower values of static stability than their immediate surroundings.ReferencesGarate-Lopez et al. Nat. Geosci. 6, 254-257 (2013).García Muñoz et al. Planet. Space Sci. 81, 65-73 (2013).Grassi, D. et al. J. Geophys. Res. 113, 1-12 (2008).AcknowledgementsWe thank ESA for supporting Venus Express, ASI, CNES and the other national space agencies supporting VIRTIS on VEX and their principal investigators G. Piccioni and P. Drossart. This work

  8. From bismuth oxide/hydroxide precursor clusters towards stable oxides: Proton transfer reactions and structural reorganization govern the stability of [Bi18O13(OH)10]-nitrate clusters

    Science.gov (United States)

    Walther, M.; Zahn, D.

    2018-01-01

    Structural relaxation and stability of a Bi18-cluster as obtained from association of [Bi6O4(OH)4](NO3)6 precursor clusters in DMSO solution is investigated from a combination of quantum chemical calculations and μs-scale molecular dynamics simulations using empirical interaction potentials. The Bi18-cluster undergoes a OH⋯OH proton transfer reaction, followed by considerable structural relaxation. While the aggregation of the Bi18-cluster is induced by the dissociation of a single nitrate ion leading to [Bi6O4(OH)4](NO3)5+ as an activated precursor species that can bind two more Bi6-clusters, we find the [Bi18O13(OH)10](NO3)18-x+x species (explored for x = 1-6) rather inert against either nitrate dissociation, collision with Bi6-precursors or combinations thereof.

  9. The electronic structure of the F-center in alkali-halides-The Bethe cluster - lattice

    International Nuclear Information System (INIS)

    Queiroz, S.L.A. de.

    1977-07-01

    The electronic structure of the F-center in alkali-halides with the NaCl structure has been studied using the Bethe Cluster lattice method. The central cluster has been taken as constituted by the vacancy and the nearest- and second-neighbors to it, respectively cations and anions. The optical transitions have been calculated and compared to experimental data on the location of the peak of the F-absorption band. The agreement obtained indicates that this method may be used to study properties of this defect in alkali halides. (Author) [pt

  10. Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional

    OpenAIRE

    Su, Julius T.; Xu, Xin; Goddard, William A., III

    2004-01-01

    We predict structures and energies of water clusters containing up to 19 waters with X3LYP, an extended hybrid density functional designed to describe noncovalently bound systems as accurately as covalent systems. Our work establishes X3LYP as the most practical ab initio method today for calculating accurate water cluster structures and energies. We compare X3LYP/aug-cc-pVTZ energies to the most accurate theoretical values available (n = 2−6, 8), MP2 with basis set superposition error (BSSE)...

  11. Probing the structure and dynamics of cage-like clusters: from water to Met-Cars

    International Nuclear Information System (INIS)

    Castleman, A.W. Jr.

    1995-01-01

    Our recent work on metal compounds led to the discovery of a new class of metal-carbon clusters which are of finite size and have specific geometry, but exhibit varying electronic character because of the different metals of which they can be comprised. We term these metallo-carbohedrenes or Met-Cars for short. This paper reviews the progress made in elucidating the structures if these two classes of clusters which seem to be quite different, but have some interesting common features involving structural considerations. (orig.)

  12. Fabrication and structural properties of AlN submicron periodic lateral polar structures and waveguides for UV-C applications

    Energy Technology Data Exchange (ETDEWEB)

    Alden, D. [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany); Guo, W.; Kaess, F.; Bryan, I.; Reddy, P.; Hernandez-Balderrama, Luis H.; Franke, A.; Collazo, R.; Sitar, Z. [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Kirste, R.; Mita, S. [Adroit Materials, Inc., 2054 Kildaire Farm Rd., Suite 205, Cary, North Carolina 27518 (United States); Troha, T.; Zgonik, M. [Faculty of Mathematics and Physics, University of Ljubljana, Jadranska 19, 1000 Ljubljana (Slovenia); Bagal, A.; Chang, C.-H. [Department of Mechanical and Aerospace Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Hoffmann, A. [Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany)

    2016-06-27

    Periodically poled AlN thin films with submicron domain widths were fabricated for nonlinear applications in the UV-VIS region. A procedure utilizing metalorganic chemical vapor deposition growth of AlN in combination with laser interference lithography was developed for making a nanoscale lateral polarity structure (LPS) with domain size down to 600 nm. The Al-polar and N-polar domains were identified by wet etching the periodic LPS in a potassium hydroxide solution and subsequent scanning electron microscopy (SEM) characterization. Fully coalesced and well-defined vertical interfaces between the adjacent domains were established by cross-sectional SEM. AlN LPSs were mechanically polished and surface roughness with a root mean square value of ∼10 nm over a 90 μm × 90 μm area was achieved. 3.8 μm wide and 650 nm thick AlN LPS waveguides were fabricated. The achieved domain sizes, surface roughness, and waveguides are suitable for second harmonic generation in the UVC spectrum.

  13. From Globular Clusters to Tidal Dwarfs: Structure Formation in the Tidal Tails of Merging Galaxies

    Science.gov (United States)

    Knierman, Karen A.; Gallagher, Sarah C.; Charlton, Jane C.; Hunsberger, Sally D.; Whitmore, Bradley; Kundu, Arunav; Hibbard, J. E.; Zaritsky, Dennis

    2003-09-01

    Using V and I images obtained with the Wide Field Planetary Camera 2 (WFPC2) of the Hubble Space Telescope, we investigate compact stellar structures within tidal tails. Six regions of tidal debris in the four classic ``Toomre sequence'' mergers: NGC 4038/39 (``Antennae''), NGC 3256, NGC 3921, and NGC 7252 (``Atoms for Peace'') have been studied in order to explore how the star formation depends on the local and global physical conditions. These mergers sample a range of stages in the evolutionary sequence and tails with and without embedded tidal dwarf galaxies. The six tails are found to contain a variety of stellar structures, with sizes ranging from those of globular clusters up to those of dwarf galaxies. From V and I WFPC2 images, we measure the luminosities and colors of the star clusters. NGC 3256 is found to have a large population of blue clusters (0.2<~V-I<~0.9), particularly in its western tail, similar to those found in the inner region of the merger. In contrast, NGC 4038/39 has no clusters in the observed region of the tail, only less luminous point sources likely to be individual stars. NGC 3921 and NGC 7252 have small populations of clusters along their tails. A significant cluster population is clearly associated with the prominent tidal dwarf candidates in the eastern and western tails of NGC 7252. The cluster-rich western tail of NGC 3256 is not distinguished from the others by its dynamical age or by its total H I mass. However, the mergers that have few clusters in the tail all have tidal dwarf galaxies, while NGC 3256 does not have prominent tidal dwarfs. We speculate that star formation in tidal tails may manifest itself either in small structures like clusters along the tail or in large structures such as dwarf galaxies, but not in both. Also, NGC 3256 has the highest star formation rate of the four mergers studied, which may contribute to the high number of star clusters in its tidal tails. Based in part on observations obtained with the

  14. Vectorial structures of linear-polarized Butterfly-Gauss vortex beams in the far zone

    Science.gov (United States)

    Cheng, Ke; Zhou, Yan; Lu, Gang; Yao, Na; Zhong, Xianqiong

    2018-05-01

    By introducing the Butterfly catastrophe to optics, the far-zone vectorial structures of Butterfly-Gauss beam with vortex and non-vortex are studied using the angular spectrum representation and stationary phase method. The influence of topological charge, linear-polarized angle, off-axis distance and scaling length on the far-zone vectorial structures, especially in the Poynting vector and angular momentum density of the corresponding beam is emphasized. The results show that the embedded optical vortex at source plane lead to special dark zones in the far zone, where the number of dark zone equals the absolute value of topological charge of optical vortex. Furthermore, the symmetry and direction of the special dark zones can be controlled by off-axis distance and scaling length, respectively. The linear-polarized angle adjusts only the Poynting vectors of TE and TM terms, but it does not affect those of whole beam. Finally, the vectorial expressions also indicate that the total angular momentum density is certainly zero owing to the far-zone stable structures rather than rotation behaviors.

  15. Polarity, cell division, and out-of-equilibrium dynamics control the growth of epithelial structures

    Science.gov (United States)

    Cerruti, Benedetta; Puliafito, Alberto; Shewan, Annette M.; Yu, Wei; Combes, Alexander N.; Little, Melissa H.; Chianale, Federica; Primo, Luca; Serini, Guido; Mostov, Keith E.; Celani, Antonio

    2013-01-01

    The growth of a well-formed epithelial structure is governed by mechanical constraints, cellular apico-basal polarity, and spatially controlled cell division. Here we compared the predictions of a mathematical model of epithelial growth with the morphological analysis of 3D epithelial structures. In both in vitro cyst models and in developing epithelial structures in vivo, epithelial growth could take place close to or far from mechanical equilibrium, and was determined by the hierarchy of time-scales of cell division, cell–cell rearrangements, and lumen dynamics. Equilibrium properties could be inferred by the analysis of cell–cell contact topologies, and the nonequilibrium phenotype was altered by inhibiting ROCK activity. The occurrence of an aberrant multilumen phenotype was linked to fast nonequilibrium growth, even when geometric control of cell division was correctly enforced. We predicted and verified experimentally that slowing down cell division partially rescued a multilumen phenotype induced by altered polarity. These results improve our understanding of the development of epithelial organs and, ultimately, of carcinogenesis. PMID:24145168

  16. Is the vast polar structure of dwarf galaxies a serious problem for Λ cold dark matter?

    Science.gov (United States)

    Lipnicky, Andrew; Chakrabarti, Sukanya

    2017-06-01

    The dwarf galaxies around the Milky Way are distributed in a so-called vast polar structure (VPOS) that may be in conflict with Λ cold dark matter (ΛCDM) simulations. Here, we seek to determine if the VPOS poses a serious challenge to the ΛCDM paradigm on galactic scales. Specifically, we investigate if the VPOS remains coherent as a function of time. Using the measured Hubble Space Telescope (HST) proper motions and associated uncertainties, we integrate the orbits of the classical Milky Way satellites backwards in time and find that the structure disperses well before a dynamical time. We also examine, in particular, Leo I and Leo II using their most recent proper motion data, both of which have extreme kinematic properties, but these satellites do not appear to drive the polar fit that is seen at the present day. We have studied the effect of the uncertainties on the HST proper motions on the coherence of the VPOS as a function of time. We find that 8 of the 11 classical dwarfs have reliable proper motions; for these eight, the VPOS also loses significance in less than a dynamical time, indicating that the VPOS is not a dynamically stable structure. Obtaining more accurate proper motion measurements of Ursa Minor, Sculptor and Carina would bolster these conclusions.

  17. Intrinsic polarization of the high energy W-boson structure functions

    International Nuclear Information System (INIS)

    Ralston, J.P.; Olness, F.

    1986-01-01

    Several new issues are presented that are to be incorporated into a consistent treatment of high-energy transverse effective-W boson structure functions. The issues included the numerical importance of the proper choice of scale, and the q 2 evolution of the boson structure functions in an Altarelli-Parisi framework. We investigate a novel effect of the V-A coupling which produces a sizable intrinsic polarization of the W distributions. A preliminary estimate yields a left- to right-helicity structure function ratio W/sub L// + W/sub R/ + ≅ 1 - 21/(1 - x) + 21/(1 - x) 2 . For x ≥ 0.06, there are two lift-handed W + 's for every right-handed one in an unpolarized proton. 11 refs., 2 figs

  18. A Compact Wideband Dual-Polarized Antenna with Harmonic Suppression Using Nonuniform Defected Ground Structure

    Directory of Open Access Journals (Sweden)

    Lana Damaj

    2015-01-01

    Full Text Available A wideband dual-polarized coplanar waveguide (CPW fed antenna integrating a wide stop-band filter is presented. The designed filter is based on a nonuniform defected ground structure (DGS in order to obtain a wide stop-band and a compact size. This filter is used to reject harmonics and spurious radiation arising from the RF front end. The complete structure (antenna and filter has been optimized to have a compact size of 0.6×0.6λ02 (λ0 being the free-space wavelength at the lowest operating frequency. The realized antenna operates in the frequency range between 2.7 GHz and 5.9 GHz (bandwidth of about 74%. The isolation between feeding ports is more than 18 dB. The complete structure has a wide stop-band characteristic (103% for harmonic rejection. The simulated numerical results have been confirmed with measurements.

  19. Crystal structure and crystal growth of the polar ferrimagnet CaBaFe4O7

    Science.gov (United States)

    Perry, R. S.; Kurebayashi, H.; Gibbs, A.; Gutmann, M. J.

    2018-05-01

    Magnetic materials are a cornerstone for developing spintronic devices for the transport of information via magnetic excitations. To date, relatively few materials have been investigated for the purpose of spin transport, mostly due to the paucity of suitable candidates as these materials are often chemically complex and difficult to synthesize. We present the crystal growth and a structure solution on the high-temperature crystal structure of the layered, polar ferrimagnet CaBaFe4O7 , which is a possible new contender for spintronics research. The space group is identified as P 3 by refinement of single crystal and powder neutron diffraction data. At 400 K, the trigonal lattice parameters are a =11.0114 (11 )Å and c =10.330 (3 )Å . The structure is similar to the low-temperature phase with alternating layers of triangular and Kagome-arranged Fe-O tetrahedra. We also present details of the crystal growth by traveling solvent method.

  20. Dispersed metal cluster catalysts by design. Synthesis, characterization, structure, and performance

    Energy Technology Data Exchange (ETDEWEB)

    Arslan, Ilke [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Dixon, David A. [Univ. of Alabama, Tuscaloosa, AL (United States); Gates, Bruce C. [Univ. of California, Davis, CA (United States); Katz, Alexander [Univ. of California, Berkeley, CA (United States)

    2015-09-30

    To understand the class of metal cluster catalysts better and to lay a foundation for the prediction of properties leading to improved catalysts, we have synthesized metal catalysts with well-defined structures and varied the cluster structures and compositions systematically—including the ligands bonded to the metals. These ligands include supports and bulky organics that are being tuned to control both the electron transfer to or from the metal and the accessibility of reactants to influence catalytic properties. We have developed novel syntheses to prepare these well-defined catalysts with atomic-scale control the environment by choice and placement of ligands and applied state-of-the art spectroscopic, microscopic, and computational methods to determine their structures, reactivities, and catalytic properties. The ligands range from nearly flat MgO surfaces to enveloping zeolites to bulky calixarenes to provide controlled coverages of the metal clusters, while also enforcing unprecedented degrees of coordinative unsaturation at the metal site—thereby facilitating bonding and catalysis events at exposed metal atoms. With this wide range of ligand properties and our arsenal of characterization tools, we worked to achieve a deep, fundamental understanding of how to synthesize robust supported and ligand-modified metal clusters with controlled catalytic properties, thereby bridging the gap between active site structure and function in unsupported and supported metal catalysts. We used methods of organometallic and inorganic chemistry combined with surface chemistry for the precise synthesis of metal clusters and nanoparticles, characterizing them at various stages of preparation and under various conditions (including catalytic reaction conditions) and determining their structures and reactivities and how their catalytic properties depend on their compositions and structures. Key characterization methods included IR, NMR, and EXAFS spectroscopies to identify

  1. Investigation on structure, electronic and magnetic properties of Cr doped (ZnO)12 clusters: First-principles calculations

    Science.gov (United States)

    Liu, Huan; Zhang, Jian-Min

    2018-05-01

    The structural, electronic, and magnetic properties of (ZnO)12 clusters doped with Cr atoms have been investigated by using spin-polarized first-principles calculations. The exohedral a3 isomer is favorable than endohedral a2 isomer. The isomer a1 and a5 respectively have the narrowest and biggest gap between highest unoccupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) of 0.473 and 1.291 eV among these five monodoped isomers. The magnetic moment may be related to the local environment around the Cr atom that the a2 isomer whose total magnetic moment is 6 μB while the other monodoped isomers which all isomers have nearly total magnetic moments 4 μB . For Cr-doped (ZnO)12 on a1 or a3 isomer, the DOS of spin-up channel cross the Fermi level EF showing a finite magnitude near the Fermi level which might be useful for half metallic character. For the bidoped cases, the exohedral isomers are found to be most favorable. Including all bipoed isomers of substitutional, exohedral and endohedral bidoped clusters, the total magnetic moment of the ferromagnetic (antiferromagnetic) state is 8 (0) μB and the HOMO-LUMO gap of antiferromagnetic state is slightly larger than that of ferromagnetic state. The magnetic coupling between the Cr atoms in bidoped configurations is mainly governed by the competition between direct Cr and Cr atoms antiferromagnetic interaction and the ferromagnetic interaction between two Cr atoms via O atom due to strong p-d hybridization. Most importantly, we show that the exohedral bidoped (ZnO)12 clusters favor the ferromagnetic state, which may have the future applications in spin-dependent magneto-optical and magneto-electrical devices.

  2. Electronic structure and geometries of small compound metal clusters: Progress report, August 1, 1987-July 31, 1988

    International Nuclear Information System (INIS)

    Jena, P.; Rao, B.K.; Khanna, S.N.

    1988-04-01

    Our research during this reporting period has focused on studying electronic structure and properties of both gas-phase clusters and clusters as models of crystals and defects. We have also concentrated on developing new theoretical techniques that can allow us to study large clusters in a computationally effective manner. Following is a summary of results

  3. Electronic structure and geometries of small compound metal clusters: Progress report, August 1, 1988--July 31, 1989

    International Nuclear Information System (INIS)

    Jena, P.; Rao, B.K.; Khanna, S.N.

    1989-04-01

    Our research during this reporting period has focused on the following two aspects of cluster research. Electronic structure and stability of charged clusters and studies of evolution of magnetic properties with increasing cluster size. Following is a summary of our results

  4. Structure and Sequence Analyses of Clustered Protocadherins Reveal Antiparallel Interactions that Mediate Homophilic Specificity.

    Science.gov (United States)

    Nicoludis, John M; Lau, Sze-Yi; Schärfe, Charlotta P I; Marks, Debora S; Weihofen, Wilhelm A; Gaudet, Rachelle

    2015-11-03

    Clustered protocadherin (Pcdh) proteins mediate dendritic self-avoidance in neurons via specific homophilic interactions in their extracellular cadherin (EC) domains. We determined crystal structures of EC1-EC3, containing the homophilic specificity-determining region, of two mouse clustered Pcdh isoforms (PcdhγA1 and PcdhγC3) to investigate the nature of the homophilic interaction. Within the crystal lattices, we observe antiparallel interfaces consistent with a role in trans cell-cell contact. Antiparallel dimerization is supported by evolutionary correlations. Two interfaces, located primarily on EC2-EC3, involve distinctive clustered Pcdh structure and sequence motifs, lack predicted glycosylation sites, and contain residues highly conserved in orthologs but not paralogs, pointing toward their biological significance as homophilic interaction interfaces. These two interfaces are similar yet distinct, reflecting a possible difference in interaction architecture between clustered Pcdh subfamilies. These structures initiate a molecular understanding of clustered Pcdh assemblies that are required to produce functional neuronal networks. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. Mixing and matching siderophore clusters: structure and biosynthesis of serratiochelins from Serratia sp. V4.

    Science.gov (United States)

    Seyedsayamdost, Mohammad R; Cleto, Sara; Carr, Gavin; Vlamakis, Hera; João Vieira, Maria; Kolter, Roberto; Clardy, Jon

    2012-08-22

    Interrogation of the evolutionary history underlying the remarkable structures and biological activities of natural products has been complicated by not knowing the functions they have evolved to fulfill. Siderophores-soluble, low molecular weight compounds-have an easily understood and measured function: acquiring iron from the environment. Bacteria engage in a fierce competition to acquire iron, which rewards the production of siderophores that bind iron tightly and cannot be used or pirated by competitors. The structures and biosyntheses of "odd" siderophores can reveal the evolutionary strategy that led to their creation. We report a new Serratia strain that produces serratiochelin and an analog of serratiochelin. A genetic approach located the serratiochelin gene cluster, and targeted mutations in several genes implicated in serratiochelin biosynthesis were generated. Bioinformatic analyses and mutagenesis results demonstrate that genes from two well-known siderophore clusters, the Escherichia coli enterobactin cluster and the Vibrio cholera vibriobactin cluster, were shuffled to produce a new siderophore biosynthetic pathway. These results highlight how modular siderophore gene clusters can be mixed and matched during evolution to generate structural diversity in siderophores.

  6. Stable structures of Al510–800 clusters and lowest energy sequence of truncated octahedral Al clusters up to 10,000 atoms

    International Nuclear Information System (INIS)

    Wu, Xia; He, Chengdong

    2012-01-01

    Highlights: ► The stable structures of Al 510–800 clusters are obtained with the NP-B potential. ► Al 510–800 clusters adopt truncated octahedral (TO) growth pattern based on complete TOs at Al 405 , Al 586 , and Al 711 . ► The lowest energy sequence of complete TOs up to the size 10,000 is proposed. -- Abstract: The stable structures of Al 510–800 clusters are obtained using dynamic lattice searching with constructed cores (DLSc) method by the NP-B potential. According to the structural growth rule, octahedra and truncated octahedra (TO) configurations are adopted as the inner cores in DLSc method. The results show that in the optimized structures two complete TO structures are found at Al 586 and Al 711 . Furthermore, Al 510–800 clusters adopt TO growth pattern on complete TOs at Al 405 , Al 586 , and Al 711 , and the configurations of the surface atoms are investigated. On the other hand, Al clusters with complete TO motifs are studied up to the size 10,000 by the geometrical construction method. The structural characteristics of complete TOs are denoted by the term “family”, and the growth sequence of Al clusters is investigated. The lowest energy sequence of complete TOs is proposed.

  7. Magnetism, structure and chemical order in small CoPd clusters: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Mokkath, Junais Habeeb, E-mail: Junais.Mokkath@kaust.edu.sa

    2014-01-15

    The structural, electronic and magnetic properties of small Co{sub m}Pd{sub n}(N=m+n=8,m=0−N) nanoalloy clusters are studied in the framework of a generalized-gradient approximation to density-functional theory. The optimized cluster structures have a clear tendency to maximize the number of nearest-neighbor CoCo pairs. The magnetic order is found to be ferromagnetic-like (FM) for all the ground-state structures. Antiferromagnetic-like spin arrangements were found in some low-lying isomers. The average magnetic moment per atom μ{sup ¯}{sub N} increases approximately linearly with Co content. A remarkable enhancement of the local Co moments is observed as a result of Pd doping. This is a consequence of the increase in the number of Co d holes, due to CoPd charge transfer, combined with the reduced local coordination. The influence of spin–orbit interactions on the cluster properties is also discussed. - Highlights: • This work analyses the structural and magnetic properties of CoPd nanoclusters. • The magnetic order is found to be ferromagnetic-like for all the ground-state structures. • The average magnetic moment per atom increases approximately linearly with Co content. • The influence of spin–orbit interactions on the cluster properties is discussed.

  8. Automated Clustering Analysis of Immunoglobulin Sequences in Chronic Lymphocytic Leukemia Based on 3D Structural Descriptors

    DEFF Research Database (Denmark)

    Marcatili, Paolo; Mochament, Konstantinos; Agathangelidis, Andreas

    2016-01-01

    study, we used the structure prediction tools PIGS and I-TASSER for creating the 3D models and the TM-align algorithm to superpose them. The innovation of the current methodology resides in the usage of methods adapted from 3D content-based search methodologies to determine the local structural...... determine it are extremely laborious and demanding. Hence, the ability to gain insight into the structure of Igs at large relies on the availability of tools and algorithms for producing accurate Ig structural models based on their primary sequence alone. These models can then be used to determine...... to achieve an optimal solution to this task yet their results were hindered mainly due to the lack of efficient clustering methods based on the similarity of 3D structure descriptors. Here, we present a novel workflow for robust Ig 3D modeling and automated clustering. We validated our protocol in chronic...

  9. Polarization-dependent pump-probe studies in atomic fine-structure levels: towards the production of spin-polarized electrons

    International Nuclear Information System (INIS)

    Sokell, E.; Zamith, S.; Bouchene, M.A.; Girard, B.

    2000-01-01

    The precession of orbital and spin angular momentum vectors has been observed in a pump-probe study of the 4P fine-structure states of atomic potassium. A femtosecond pump pulse prepared a coherent superposition of the two fine-structure components. A time-delayed probe pulse then ionized the system after it had been allowed to evolve freely. Oscillations recorded in the ion signal reflect the evolution of the orientation of the orbital and spin angular momentum due to spin-orbit coupling. This interpretation gives physical insight into the cause of the half-period phase shift observed when the relative polarizations of the laser pulses were changed from parallel to perpendicular. Finally, it is shown that these changes in the orientation of the spin momentum vector of the system can be utilized to produce highly spin-polarized free electrons on the femtosecond scale. (author)

  10. Determination of the structures of small gold clusters on stepped magnesia by density functional calculations.

    Science.gov (United States)

    Damianos, Konstantina; Ferrando, Riccardo

    2012-02-21

    The structural modifications of small supported gold clusters caused by realistic surface defects (steps) in the MgO(001) support are investigated by computational methods. The most stable gold cluster structures on a stepped MgO(001) surface are searched for in the size range up to 24 Au atoms, and locally optimized by density-functional calculations. Several structural motifs are found within energy differences of 1 eV: inclined leaflets, arched leaflets, pyramidal hollow cages and compact structures. We show that the interaction with the step clearly modifies the structures with respect to adsorption on the flat defect-free surface. We find that leaflet structures clearly dominate for smaller sizes. These leaflets are either inclined and quasi-horizontal, or arched, at variance with the case of the flat surface in which vertical leaflets prevail. With increasing cluster size pyramidal hollow cages begin to compete against leaflet structures. Cage structures become more and more favourable as size increases. The only exception is size 20, at which the tetrahedron is found as the most stable isomer. This tetrahedron is however quite distorted. The comparison of two different exchange-correlation functionals (Perdew-Burke-Ernzerhof and local density approximation) show the same qualitative trends. This journal is © The Royal Society of Chemistry 2012

  11. Near equilibrium dynamics and one-dimensional spatial—temporal structures of polar active liquid crystals

    International Nuclear Information System (INIS)

    Yang Xiao-Gang; Wang Qi; Forest, M. Gregory

    2014-01-01

    We systematically explore near equilibrium, flow-driven, and flow-activity coupled dynamics of polar active liquid crystals using a continuum model. Firstly, we re-derive the hydrodynamic model to ensure the thermodynamic laws are obeyed and elastic stresses and forces are consistently accounted. We then carry out a linear stability analysis about constant steady states to study near equilibrium dynamics around the steady states, revealing long-wave instability inherent in this model system and how active parameters in the model affect the instability. We then study model predictions for one-dimensional (1D) spatial—temporal structures of active liquid crystals in a channel subject to physical boundary conditions. We discuss the model prediction in two selected regimes, one is the viscous stress dominated regime, also known as the flow-driven regime, while the other is the full regime, in which all active mechanisms are included. In the viscous stress dominated regime, the polarity vector is driven by the prescribed flow field. Dynamics depend sensitively on the physical boundary condition and the type of the driven flow field. Bulk-dominated temporal periodic states and spatially homogeneous states are possible under weak anchoring conditions while spatially inhomogeneous states exist under strong anchoring conditions. In the full model, flow-orientation interaction generates a host of planar as well as out-of-plane spatial—temporal structures related to the spontaneous flows due to the molecular self-propelled motion. These results provide contact with the recent literature on active nematic suspensions. In addition, symmetry breaking patterns emerge as the additional active viscous stress due to the polarity vector is included in the force balance. The inertia effect is found to limit the long-time survival of spatial structures to those with small wave numbers, i.e., an asymptotic coarsening to long wave structures. A rich set of mechanisms for generating

  12. Mental State Talk Structure in Children’s Narratives: A Cluster Analysis

    Directory of Open Access Journals (Sweden)

    Giuliana Pinto

    2017-01-01

    Full Text Available This study analysed children’s Theory of Mind (ToM as assessed by mental state talk in oral narratives. We hypothesized that the children’s mental state talk in narratives has an underlying structure, with specific terms organized in clusters. Ninety-eight children attending the last year of kindergarten were asked to tell a story twice, at the beginning and at the end of the school year. Mental state talk was analysed by identifying terms and expressions referring to perceptual, physiological, emotional, willingness, cognitive, moral, and sociorelational states. The cluster analysis showed that children’s mental state talk is organized in two main clusters: perceptual states and affective states. Results from the study confirm the feasibility of narratives as an outlet to inquire mental state talk and offer a more fine-grained analysis of mental state talk structure.

  13. New conception of the spatial structure of the galactic clusters: Pleiades, Praesepe and Coma Berenices

    International Nuclear Information System (INIS)

    Pejkov, Z.I.

    1990-01-01

    The spatial structure of the galactic cluster Pleiads, Praesepe and Coma Berenices in the dependence on different star magnitude intervals and on different limiting star magnitudes is investigated on the basis of the star density distribution functions which were published by Kholopov and Artyukhina. It is shown that the spatial structure of these clusters, similarly to the globular ones, systematically changes with the star magnitude of the included stars, starting from the brightest stars of the upper part of the main sequance and descending along the 'V, B-V' diagram for the clusters. This change consists in an increase of the spatial zones radii, following the same law, whith the transition to the fainter stars

  14. Influence of Structure and Charge State on the Mechanism of CO Oxidation on Gold Clusters

    Science.gov (United States)

    Johnson, Grant; Burgel, Christian; Reilly, Nelly; Mitric, Roland; Kimble, Michele; Tyo, Eric; Castleman, A. W.; Bonacic-Koutecky, Vlasta

    2008-05-01

    Gas-phase reactivity experiments and high level theoretical calculations have been employed to study the interaction of both positively and negatively charged gold oxide clusters with carbon monoxide (CO). We demonstrate that for negatively charged clusters CO is oxidized to CO2 by an Eley-Ridel-like (ER-) mechanism involving the attack of CO on oxygen rather than gold. In contrast, for positively charged clusters, the oxidation reaction may also occur by a Langmuir-Hinshelwood-like (LH-) mechanism involving the initial binding of CO to a gold atom followed by subsequent migration to an oxygen site. The LH mechanism is made possible through the large energy gain associated with the adsorption of two CO molecules onto cationic gold clusters. Structure-reactivity relationships are also established which demonstrate that terminally bound oxygen atoms are the most active sites for CO oxidation. Bridge bonded oxygen atoms and molecularly bound O2 units are shown to be inert. We also establish an inverse relationship between the binding energy of CO to gold clusters and the energy of the clusters lowest unoccupied molecular orbital (LUMO).

  15. Study of structure formation scenarios with X-ray and SZ observed galaxy clusters

    International Nuclear Information System (INIS)

    Democles, Jessica

    2010-01-01

    Galaxy clusters are the largest structures formed by gravitational collapse. They are cited as cosmological probes for their dependence on the matter density parameter Ω_M, the normalization of the power spectrum of density fluctuations σ_8 and the Dark Energy parameters Ω_D_E and w_D_E. This thesis takes advantage of the multi-wavelength observation of galaxy clusters in order to optimize their cosmological exploitation. In particular, it deals with two aspects: the statistical characterization of cluster catalogues and the existence of scaling relations between their mass and their observables. It presents an observation model for SZ detected cluster catalogues, as it is the case for the Planck and SPT experiments. This model characterizes of the catalogues in terms of completeness, photometry and contamination. Its direct application to the theoretical distribution of clusters enables us to compute the observed cluster abundance. A Fisher analysis estimates the potential of cosmological parameter constraints associated with this abundance. We notice that one of the main limitations of constraints comes from the uncertainty of the scaling relation. Dissipative physics of the baryons are the main feature of the complexification of the scaling relations. The data analysis of two fossil groups observed with XMM-Newton shed light on the influence of dissipative physics on both the scaling relations and the matter distribution of gas and dark matter at group scale. (author) [fr

  16. Determination of the Bjorken Sum and Strong Coupling from Polarized Structure Functions

    CERN Document Server

    Altarelli, Guido; Forte, Stefano; Ridolfi, G; Altarelli, Guido; Ball, Richard D.; Forte, Stefano; Ridolfi, Giovanni

    1997-01-01

    We present a NLO perturbative analysis of all available data on the polarized structure function g_1(x,Q^2) with the aim of making a quantitative test of the validity of the Bjorken sum rule, of measuring \\alpha_s, and of deriving helicity fractions. We take particular care over the small x extrapolation, since it is now known that Regge behaviour is unreliable at perturbative scales. For fixed \\alpha_s we find that if all the most recent data are included g_A=1.18\\pm0.09, confirming the Bjorken sum rule at the 8% level. We further show that the value of \\alpha_s is now reasonably well constrained by scaling violations in the structure function data, despite the fact that it cannot yet be reliably fixed by the value of the Bjorken sum: our final result is \\alpha_s(m_Z) = 0.120+0.010-0.008. We also confirm earlier indications of a sizeable positive gluon polarization in the nucleon.

  17. The Precision Measurement of the Neutron Spin Structure Function Using Polarized HE-3 Target

    Energy Technology Data Exchange (ETDEWEB)

    Wang, X

    2004-01-05

    Using a 48.6 GeV polarized electron beam scattering off a polarized {sup 3}He target at Stanford Linear Accelerator Centre (SLAC), they measured the neutron spin structure function g{sub 1}{sup n} over kinematic(x) ranging 0.014 < x <0.7 and 1 < Q{sup 2} < 17GeV{sup 2}. The measurement gave the integral result over the neutron spin structure function {integral}{sub 0.014}{sup 0.7} g{sub 1}{sup n}(x)dx = -0.036 {+-} 0.004(stat) {+-} 0.005(syst) at an average Q{sup 2} = 5GeV{sup 2}. Along with the proton results from SLAC E143 experiment (0.03 < x) and SMC experiment (0.014 < x < 0.03), they find the Bjorken sum rule appears to be largely saturated by the data integrated down to x of 0.014. However, they observe relatively large values for g{sub 1}{sup n} at low x. The result calls into question the usual methods (Regge theory) for extrapolating to x = 0 to find the full neutron integral {integral}{sub 0}{sup t} g{sub 1}{sup n}(x) dx, needed for testing the Quark-Parton Model (QMP).

  18. Structured caustic vector vortex optical field: manipulating optical angular momentum flux and polarization rotation.

    Science.gov (United States)

    Chen, Rui-Pin; Chen, Zhaozhong; Chew, Khian-Hooi; Li, Pei-Gang; Yu, Zhongliang; Ding, Jianping; He, Sailing

    2015-05-29

    A caustic vector vortex optical field is experimentally generated and demonstrated by a caustic-based approach. The desired caustic with arbitrary acceleration trajectories, as well as the structured states of polarization (SoP) and vortex orders located in different positions in the field cross-section, is generated by imposing the corresponding spatial phase function in a vector vortex optical field. Our study reveals that different spin and orbital angular momentum flux distributions (including opposite directions) in different positions in the cross-section of a caustic vector vortex optical field can be dynamically managed during propagation by intentionally choosing the initial polarization and vortex topological charges, as a result of the modulation of the caustic phase. We find that the SoP in the field cross-section rotates during propagation due to the existence of the vortex. The unique structured feature of the caustic vector vortex optical field opens the possibility of multi-manipulation of optical angular momentum fluxes and SoP, leading to more complex manipulation of the optical field scenarios. Thus this approach further expands the functionality of an optical system.

  19. Study on the layered dusty plasma structures in the summer polar mesopause

    Directory of Open Access Journals (Sweden)

    Hui Li

    2010-09-01

    Full Text Available Traditional hydrodynamic equations are adopted to build a one-dimensional theoretical model to study the effect of gravity wave on layered dusty plasma structures formation and evolution near the polar summer mesospause region associated with polar mesosphere summer echoes (PMSE. The proposed mechanism gives consideration to the charged ice particle motion by the gravity wave modulation, making a significant contribution to the vertical transport of heavy ice particles and convergence into thin layers. And numerical results show that the pattern of the multi-layer structure depends on the ration of the initial ice particles density distribution to the vertical wavelength of the gravity waves, the ice particle size and the wind velocity caused by gravity wave. Also, the variation of ion density distribution under the influence of gravity wave has also been examined. Finally, the electron density depletions (bite-outs layers has been simulated according to the charge conservation laws, and the results are compared to the ECT02 rocket sounding data, which agree well with the measuring.

  20. Stability analysis and structural rules of titanium dioxide clusters (TiO2)n with n = 1-9

    International Nuclear Information System (INIS)

    Zhang Weiwei; Han Ye; Yao Shuyu; Sun Haiqing

    2011-01-01

    Highlights: · We investigated the structure and stability of (TiO 2 ) n clusters with n = 1-9. · Some initial structures are introduced and proved to be the real global minimum. · We summarized the structural rules for small (TiO 2 ) n clusters. · The bonding features for the energy increment or decrement of the clusters are investigated. · A general shift of stability and reactivity with size for (TiO 2 ) n clusters. - Abstract: Atomic clusters have been considered as models for fundamental mechanistic insight into complex surfaces and catalysts. The structure and stability of (TiO 2 ) n clusters with n = 1-9 are investigated using the b3lyp hybrid density functional method in this paper. Some of the clusters are proposed initially and proved to be the real global minima. The stability and band gap of the clusters as a function of size are also investigated. The structural rules of the clusters are first summarized. The lowest-lying (TiO 2 ) n isomers tend to form some compact rather than quasi-linear or circular structures. The oxygen atom in 4-fold coordination and the titanium atom in 4-fold coordination favor the cluster stability. The 5-fold coordinated Ti-atom, the Ti-Ti bond and the terminal Ti-O bond lead to stability penalty for the clusters. No evidence for a regular variation in stability or reactivity with size of the clusters has shown. The structural rules can serve as guiding factors for formation research and structure design of (TiO 2 ) n and other transition metal oxide clusters.

  1. Molecular Polarizability of Sc and C (Fullerene and Graphite Clusters

    Directory of Open Access Journals (Sweden)

    Francisco Torrens

    2001-05-01

    Full Text Available A method (POLAR for the calculation of the molecular polarizability is presented. It uses the interacting induced dipoles polarization model. As an example, the method is applied to Scn and Cn (fullerene and one-shell graphite model clusters. On varying the number of atoms, the clusters show numbers indicative of particularly polarizable structures. The are compared with reference calculations (PAPID. In general, the Scn calculated (POLAR and Cn computed (POLAR and PAPID are less polarizable than what is inferred from the bulk. However, the Scn calculated (PAPID are more polarizable than what is inferred. Moreover, previous theoretical work yielded the same trend for Sin, Gen and GanAsm small clusters. The high polarizability of the Scn clusters (PAPID is attributed to arise from dangling bonds at the surface of the cluster.

  2. Structures, Energetics and Spectroscopic Fingerprints of Water Clusters n=2-24

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Soohaeng; Xantheas, Sotiris S.

    2017-06-08

    This chapter discusses the structures, energetics, and vibrational spectra of the first few (n$24) water clusters obtained from high-level electronic structure calculations. The results are discussed in the perspective of being used to parameterize/assess the accuracy of classical and quantum force fields for water. To this end, a general introduction with the classification of those force fields is presented. Several low-lying families of minima for the medium cluster sizes are considered. The transition from the “all surface” to the “fully coordinated” cluster structures occurring at nD17 and its spectroscopic signature is presented. The various families of minima for nD20 are discussed together with the low energy networks of the pentagonal dodecahedron (H2O)20 water cage. Finally, the low-energy networks of the tetrakaidecahedron (T-cage) (H2O)24 cluster are shown and their significance in the construction of periodic lattices of structure I (sI) of the hydrate lattices is discussed.

  3. Kendall’s tau and agglomerative clustering for structure determination of hierarchical Archimedean copulas

    Czech Academy of Sciences Publication Activity Database

    Górecki, J.; Hofert, M.; Holeňa, Martin

    2017-01-01

    Roč. 5, č. 1 (2017), s. 75-87 ISSN 2300-2298 R&D Projects: GA ČR GA17-01251S Institutional support: RVO:67985807 Keywords : structure determination * agglomerative clustering * Kendall’s tau * Archimedean copula Subject RIV: IN - Informatics, Computer Science OBOR OECD: Statistics and probability

  4. Polarization Properties and Magnetic Field Structures in the High-mass Star-forming Region W51 Observed with ALMA

    Science.gov (United States)

    Koch, Patrick M.; Tang, Ya-Wen; Ho, Paul T. P.; Yen, Hsi-Wei; Su, Yu-Nung; Takakuwa, Shigehisa

    2018-03-01

    We present the first ALMA dust polarization observations toward the high-mass star-forming regions W51 e2, e8, and W51 North in Band 6 (230 GHz) with a resolution of about 0\\buildrel{\\prime\\prime}\\over{.} 26 (∼5 mpc). Polarized emission in all three sources is clearly detected and resolved. Measured relative polarization levels are between 0.1% and 10%. While the absolute polarization shows complicated structures, the relative polarization displays the typical anticorrelation with Stokes I, although with a large scatter. Inferred magnetic (B) field morphologies are organized and connected. Detailed substructures are resolved, revealing new features such as comet-shaped B-field morphologies in satellite cores, symmetrically converging B-field zones, and possibly streamlined morphologies. The local B-field dispersion shows some anticorrelation with the relative polarization. Moreover, the lowest polarization percentages together with largest dispersions coincide with B-field convergence zones. We put forward \\sin ω , where ω is the measurable angle between a local B-field orientation and local gravity, as a measure of how effectively the B field can oppose gravity. Maps of \\sin ω for all three sources show organized structures that suggest a locally varying role of the B field, with some regions where gravity can largely act unaffectedly, possibly in a network of narrow magnetic channels, and other regions where the B field can work maximally against gravity.

  5. Polarization-gradient laser cooling as a way to create strongly localized structures for atom lithography

    International Nuclear Information System (INIS)

    Prudnikov, O. N.; Taichenachev, A. V.; Tumaikin, A. M.; Yudin, V. I.

    2007-01-01

    Generally, conditions for deep sub-Doppler laser cooling do not match conditions for strong atomic localization, that takes place in a deeper optical potential and leads to higher temperature. Moreover, for a given detuning in a deep optical potential the secular approximation, which is frequently used for a quantum description of laser cooling, fails. Here we investigate the atomic localization in optical potential, using a full quantum approach for atomic density matrix beyond the secular approximation. It is shown that laser cooling in a deep optical potential, created by a light field with polarization gradients, can be used as an alternative method for the formation of high contrast spatially localized structures of atoms for the purposes of atom lithography and atomic nanofabrication. Finally, we analyze possible limits for the width and contrast of localized atomic structures that can be reached in this type of light mask

  6. Optical and Micro-Structural Characterization of MBE Grown Indium Gallium Nitride Polar Quantum Dots

    KAUST Repository

    El Afandy, Rami

    2011-07-07

    Gallium nitride and related materials have ushered in scientific and technological breakthrough for lighting, mass data storage and high power electronic applications. These III-nitride materials have found their niche in blue light emitting diodes and blue laser diodes. Despite the current development, there are still technological problems that still impede the performance of such devices. Three-dimensional nanostructures are proposed to improve the electrical and thermal properties of III-nitride optical devices. This thesis consolidates the characterization results and unveils the unique physical properties of polar indium gallium nitride quantum dots grown by molecular beam epitaxy technique. In this thesis, a theoretical overview of the physical, structural and optical properties of polar III-nitrides quantum dots will be presented. Particular emphasis will be given to properties that distinguish truncated-pyramidal III-nitride quantum dots from other III-V semiconductor based quantum dots. The optical properties of indium gallium nitride quantum dots are mainly dominated by large polarization fields, as well as quantum confinement effects. Hence, the experimental investigations for such quantum dots require performing bandgap calculations taking into account the internal strain fields, polarization fields and confinement effects. The experiments conducted in this investigation involved the transmission electron microscopy and x-ray diffraction as well as photoluminescence spectroscopy. The analysis of the temperature dependence and excitation power dependence of the PL spectra sheds light on the carrier dynamics within the quantum dots, and its underlying wetting layer. A further analysis shows that indium gallium nitride quantum dots through three-dimensional confinements are able to prevent the electronic carriers from getting thermalized into defects which grants III-nitrides quantum dot based light emitting diodes superior thermally induced optical

  7. Photoconductive detector of circularly polarized radiation based on a MIS structure with a CoPt layer

    Science.gov (United States)

    Kudrin, A. V.; Dorokhin, M. V.; Zdoroveishchev, A. V.; Demina, P. B.; Vikhrova, O. V.; Kalent'eva, I. L.; Ved', M. V.

    2017-11-01

    A photoconductive detector of circularly polarized radiation based on the metal-insulator-semiconductor structure of CoPt/(Al2O3/SiO2/Al2O3)/InGaAs/GaAs is created. The efficiency of detection of circularly polarized radiation is 0.75% at room temperature. The operation of the detector is based on the manifestation of the effect of magnetic circular dichroism in the CoPt layer, that is, the dependence of the CoPt transmission coefficient on the sign of the circular polarization of light and magnetization.

  8. Experimental analysis of clustering structures in magnetic and MR fluids using ultrasound

    International Nuclear Information System (INIS)

    Bramantya, M A; Takuma, H; Faiz, M; Sawada, T; Motozawa, M

    2009-01-01

    The formation of clustering structures in magnetic and MR fluids has an influence on ultrasonic propagation. We propose a qualitative analysis of these structures by measuring properties of ultrasonic propagation. Since magnetic and MR fluids are opaque, the non-contact inspection using this ultrasonic technique can be very useful for analyzing the inner structures of magnetic and MR fluids. We measured ultrasonic propagation velocity in a hydrocarbon-based magnetic fluid and MR fluid precisely. Based on these results, the clustering structures of these fluids were analyzed experimentally in terms of elapsed time dependence, effect of external magnetic field strength and angle, and hysteresis phenomena. A comparison of ultrasonic velocity propagation between magnetic and MR fluid was discussed.

  9. Analysis of the Structures and Properties of (GaSb)n (n = 4-9) Clusters through Density Functional Theory.

    Science.gov (United States)

    Lu, Qi Liang; Luo, Qi Quan; Huang, Shou Guo; Li, Yi De; Wan, Jian Guo

    2016-07-07

    An optimization strategy combining global semiempirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (GaSb)n clusters up to n = 9. The growth pattern of the clusters differed from those of previously reported group III-V binary clusters. A cagelike configuration was found for cluster sizes n ≤ 7. The structure of (GaSb)6 deviated from that of other III-V clusters. Competition existed between core-shell and hollow cage structures of (GaSb)7. Novel noncagelike structures were energetically preferred over the cages for the (GaSb)8 and (GaSb)9 clusters. Electronic properties, such as vertical ionization potential, adiabatic electron affinities, HOMO-LUMO gaps, and average on-site charges on Ga or Sb atoms, as well as binding energies, were computed.

  10. Structural polarity and dynamics of male germline stem cells in an insect (milkweed bug Oncopeltus fasciatus).

    Science.gov (United States)

    Dorn, David C; Dorn, August

    2008-01-01

    Knowing the structure opens a door for a better understanding of function because there is no function without structure. Male germline stem cells (GSCs) of the milkweed bug (Oncopeltus fasciatus) exhibit a very extraordinary structure and a very special relationship with their niche, the apical cells. This structural relationship is strikingly different from that known in the fruit fly (Drosophila melanogaster) -- the most successful model system, which allowed deep insights into the signaling interactions between GSCs and niche. The complex structural polarity of male GSCs in the milkweed bug combined with their astonishing dynamics suggest that cell morphology and dynamics are causally related with the most important regulatory processes that take place between GSCs and niche and ensure maintenance, proliferation, and differentiation of GSCs in accordance with the temporal need of mature sperm. The intricate structure of the GSCs of the milkweed bug (and probably of some other insects, i.e., moths) is only accessible by electron microscopy. But, studying singular sections through the apical complex (i.e., GSCs and apical cells) is not sufficient to obtain a full picture of the GSCs; especially, the segregation of projection terminals is not tangible. Only serial sections and their overlay can establish whether membrane ingrowths merely constrict projections or whether a projection terminal is completely cut off. To sequence the GSC dynamics, it is necessary to include juvenile stages, when the processes start and the GSCs occur in small numbers. The fine structural analysis of segregating projection terminals suggests that these terminals undergo autophagocytosis. Autophagosomes can be labeled by markers. We demonstrated acid phosphatase and thiamine pyrophosphatase (TPPase). Both together are thought to identify autophagosomes. Using the appropriate substrate of the enzymes and cerium chloride, the precipitation of electron-dense cerium phosphate granules

  11. Self-selection in size and structure in argon clusters formed on amorphous carbon

    Energy Technology Data Exchange (ETDEWEB)

    Krainyukova, Nina V.; Waal, Benjamin W. van de

    2004-07-01

    Argon clusters formed on an amorphous carbon substrate as deposited from the vapor phase were studied by means of transmission high energy electron diffraction using the liquid helium cryostat. Electron diffractograms were analysed on the basis of assumption that there exist a cluster size distribution in samples formed on substrate and multi-shell structures such as icosahedra, decahedra, fcc and hcp were probed for different sizes up to {approx}15 000 atoms. The experimental data were considered as a result of a superposition of diffracted intensities from clusters of different sizes and structures. The comparative analysis was based on the R-factor minimization that was found to be equal to 0.014 for the best fit between experiment and modelling. The total size and structure distribution function shows the presence of 'non-crystallographic' structures such as icosahedra and decahedra with five-fold symmetry that was found to prevail and a smaller amount of fcc and hcp structures. Possible growth mechanisms as well as observed general tendency to self-selection in sizes and structures are presumably governed by confined pore-like geometry in an amorphous carbon substrate.

  12. The structure of small clusters ejected by ion bombardment of solids

    International Nuclear Information System (INIS)

    Ali, M.; Smith, R.

    1993-01-01

    The structure of small clusters predicted by the many-body potentials used in Molecular Dynamics (MD) simulations of semiconductor processes is investigated. The potential minima are determined by using global optimisation algorithms which also find the local minima. It is shown that there are many such local minima for the Tersoff type potentials. If an MD simulation requires an accurate description of the small cluster geometries and energetics, then the potential can describe them provided they are included in the fitting process. (Author)

  13. Structure and reactivity of molybdenum oxide cluster ions in the gas phase

    International Nuclear Information System (INIS)

    Goncharov, V.B.; Fialko, E.F.

    2002-01-01

    A set of cluster ions of molybdenum oxides Mo x O y + (x = 1-5, y = 1-15) was prepared using a combination of the ionic cyclotron resonance method and Knudsen effusion source. Dependence of concentration of different molybdenum oxide ions on the time of retention and their interaction with carbon monoxide was studied. It is shown that Mo x O y + ions with x>3 contain cyclic fragment Mo 3 O 9 in their structure. Oxygen binding energies within ionic clusters Mo x O y + were estimated [ru

  14. The Formation of Competitive Advantages for Corporate Structures Based on the Cluster Integration

    Directory of Open Access Journals (Sweden)

    Ekaterina Vasilyevna Pustynnikova

    2017-06-01

    Full Text Available The article studies the cluster forms of integration as well as the development of corporate and cluster connections. At present, economic knowledge is rather focused on the development of integrated regional systems recognized as one of the most effective forms of integration. In turn, the processes, based on the interdependence and cooperation of economic entities located on the same territory, determine the possibility of stable economic relations, synergetic effect and growth of the competitive advantages of these territories. Such development tendencies reflect corporate interests and define trends for the integration of corporations in the context of regional and industrial limitations. Thus, one of the main aspects of integration is focused on the establishment of sustainable cost-beneficial relationships between corporate entities. The dialectical unity of the coordination and cooperation of corporate structures in economic clusters expands the traditional boundaries of economic benefits. Considering the government of corporate structure on the basis of internal approach, we can see that the benefits from the fragmented leadership may be neutralized due to unevenness of expenses. The corporate-cluster approach of corporate structure government allows not only to coordinate actions at the micro-level but also to generate more sustainable economic relations at the industrial, market and regional levels. It is reflected in the synergistic effect. The coordination of economic processes and geographic concentration contribute to system flexibility and adaptability in the market conditions as well as stimulate economic processes. Therefore, all cluster participants benefit from mutually beneficial cooperation. This, in turn, contributes to the decrease of total expenses and hastens the responses of entities on different market changes. The authors’ hypothesis assumes the coordination of interests in the economic cluster that allows to create

  15. From Globular Clusters to Tidal Dwarfs: Structure Formation in Tidal Tails

    Science.gov (United States)

    Knierman, K.; Hunsberger, S.; Gallagher, S.; Charlton, J.; Whitmore, B.; Hibbard, J.; Kundu, A.; Zaritsky, D.

    1999-12-01

    Galaxy interactions trigger star formation in tidal debris. How does this star formation depend on the local and global physical conditions? Using WFPC2/HST images, we investigate the range of structure within tidal tails of four classic ``Toomre Sequence'' mergers: NGC 4038/9 (``Antennae''), NGC 7252 (``Atoms for Peace''), NGC 3921, and NGC 3256. These tails contain a variety of stellar associations with sizes from globular clusters up to dwarf Irregulars. We explore whether there is a continuum between the two extremes. Our eight fields sample seven tidal tails at a variety of stages in the evolutionary sequence. Some of these tails are rich in HI while others are HI poor. Large tidal dwarfs are embedded in three of the tails. Using V and I WFPC2 images, we measure luminosities and colors of substructures within the tidal tails. The properties of globular cluster candidates in the tails will be contrasted with those of the hundreds of young clusters in the central regions of these mergers. We address whether globular clusters form and survive in the tidal tails and whether tidal dwarfs are composed of only young stars. By comparing the properties of structures in the tails of the four mergers with different ages, we examine systematic evolution of structure along the evolutionary sequence and as a function of HI content. We acknowledge support from NASA through STScI, and from NSF for an REU supplement for Karen Knierman.

  16. Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion

    Science.gov (United States)

    Bignon, Emmanuelle; Gattuso, Hugo; Morell, Christophe; Dehez, François; Georgakilas, Alexandros G.; Monari, Antonio; Dumont, Elise

    2016-01-01

    Clustered apurinic/apyrimidinic (AP; abasic) DNA lesions produced by ionizing radiation are by far more cytotoxic than isolated AP lesion entities. The structure and dynamics of a series of seven 23-bp oligonucleotides featuring simple bistranded clustered damage sites, comprising of two AP sites, zero, one, three or five bases 3′ or 5′ apart from each other, were investigated through 400 ns explicit solvent molecular dynamics simulations. They provide representative structures of synthetically engineered multiply damage sites-containing oligonucleotides whose repair was investigated experimentally (Nucl. Acids Res. 2004, 32:5609-5620; Nucl. Acids Res. 2002, 30: 2800–2808). The inspection of extrahelical positioning of the AP sites, bulge and non Watson–Crick hydrogen bonding corroborates the experimental measurements of repair efficiencies by bacterial or human AP endonucleases Nfo and APE1, respectively. This study provides unprecedented knowledge into the structure and dynamics of clustered abasic DNA lesions, notably rationalizing the non-symmetry with respect to 3′ to 5′ position. In addition, it provides strong mechanistic insights and basis for future studies on the effects of clustered DNA damage on the recognition and processing of these lesions by bacterial or human DNA repair enzymes specialized in the processing of such lesions. PMID:27587587

  17. A pilot cluster randomized controlled trial of structured goal-setting following stroke.

    Science.gov (United States)

    Taylor, William J; Brown, Melanie; William, Levack; McPherson, Kathryn M; Reed, Kirk; Dean, Sarah G; Weatherall, Mark

    2012-04-01

    To determine the feasibility, the cluster design effect and the variance and minimal clinical importance difference in the primary outcome in a pilot study of a structured approach to goal-setting. A cluster randomized controlled trial. Inpatient rehabilitation facilities. People who were admitted to inpatient rehabilitation following stroke who had sufficient cognition to engage in structured goal-setting and complete the primary outcome measure. Structured goal elicitation using the Canadian Occupational Performance Measure. Quality of life at 12 weeks using the Schedule for Individualised Quality of Life (SEIQOL-DW), Functional Independence Measure, Short Form 36 and Patient Perception of Rehabilitation (measuring satisfaction with rehabilitation). Assessors were blinded to the intervention. Four rehabilitation services and 41 patients were randomized. We found high values of the intraclass correlation for the outcome measures (ranging from 0.03 to 0.40) and high variance of the SEIQOL-DW (SD 19.6) in relation to the minimally importance difference of 2.1, leading to impractically large sample size requirements for a cluster randomized design. A cluster randomized design is not a practical means of avoiding contamination effects in studies of inpatient rehabilitation goal-setting. Other techniques for coping with contamination effects are necessary.

  18. Electronic structure and dynamics of ordered clusters with ME or RE ions on oxide surface

    Energy Technology Data Exchange (ETDEWEB)

    Kulagin, N.A., E-mail: nkulagin@bestnet.kharkov.u [Kharkiv National University for Radio Electronics, Avenue Shakespeare 6-48, 61045 Kharkiv (Ukraine)

    2011-03-15

    Selected data of ab initio simulation of the electronic structure and spectral properties of either cluster with ions of iron, rare earth or actinium group elements have been presented here. Appearance of doped Cr{sup +4} ions in oxides, Cu{sup +2} in HTSC, Nd{sup +2} in solids has been discussed. Analysis of experimental data for plasma created ordered structures of crystallites with size of about 10{sup -9} m on surface of separate oxides are given, too. Change in the spectroscopic properties of clusters and nano-structures on surface of strontium titanate crystals discussed shortly using the X-ray line spectroscopy experimental results. - Research highlights: External influence and variation of technology induce changes in valence of nl ions in compounds. Wave function of cluster presented as anti-symmetrical set of ions wave functions. The main equation describes the self-consistent field depending on state of all electrons of cluster. Level scheme of Cr{sup 4+} ions in octo- and tetra-site corresponds to doped oxides spectra after treatment. Plasma treatment effects in appearance of systems of unit crystallites with size of about 10{sup -6}-10{sup -9} m.

  19. Electronic structure and dynamics of ordered clusters with ME or RE ions on oxide surface

    International Nuclear Information System (INIS)

    Kulagin, N.A.

    2011-01-01

    Selected data of ab initio simulation of the electronic structure and spectral properties of either cluster with ions of iron, rare earth or actinium group elements have been presented here. Appearance of doped Cr +4 ions in oxides, Cu +2 in HTSC, Nd +2 in solids has been discussed. Analysis of experimental data for plasma created ordered structures of crystallites with size of about 10 -9 m on surface of separate oxides are given, too. Change in the spectroscopic properties of clusters and nano-structures on surface of strontium titanate crystals discussed shortly using the X-ray line spectroscopy experimental results. - Research highlights: → External influence and variation of technology induce changes in valence of nl ions in compounds. → Wave function of cluster presented as anti-symmetrical set of ions wave functions. → The main equation describes the self-consistent field depending on state of all electrons of cluster. → Level scheme of Cr 4+ ions in octo- and tetra-site corresponds to doped oxides spectra after treatment. → Plasma treatment effects in appearance of systems of unit crystallites with size of about 10 -6 -10 -9 m.

  20. Structures of Pt clusters on graphene doped with nitrogen, boron, and silicon: a theoretical study

    Institute of Scientific and Technical Information of China (English)

    Dai Xian-Qi; Tang Ya-Nan; Dai Ya-Wei; Li Yan-Hui; Zhao Jian-Hua; Zhao Bao; Yang Zong-Xian

    2011-01-01

    The structures of Pt clusters on nitrogen-, boron-, silicon- doped graphenes are theoretically studied using densityfunctional theory. These dopants (nitrogen, boron and silicon) each do not induce a local curvature in the graphene and the doped graphenes all retain their planar form. The formation energy of the silicon-graphene system is lower than those of the nitrogen-, boron-doped graphenes, indicating that the silicon atom is easier to incorporate into the graphene.All the substitutional impurities enhance the interaction between the Pt atom and the graphene. The adsorption energy of a Pt adsorbed on the silicon-doped graphene is much higher than those on the nitrogen- and boron-doped graphenes.The doped silicon atom can provide more charges to enhance the Pt-graphene interaction and the formation of Pt clusters each with a large size. The stable structures of Pt clusters on the doped-graphenes are dimeric, triangle and tetrahedron with the increase of the Pt coverage. Of all the studied structures, the tetrahedron is the most stable cluster which has the least influence on the planar surface of doped-graphene.

  1. LOW-FREQUENCY OBSERVATIONS OF LINEARLY POLARIZED STRUCTURES IN THE INTERSTELLAR MEDIUM NEAR THE SOUTH GALACTIC POLE

    Energy Technology Data Exchange (ETDEWEB)

    Lenc, E.; Gaensler, B. M.; Sun, X. H.; Sadler, E. M.; Callingham, J. R. [Sydney Institute for Astronomy, School of Physics, The University of Sydney, NSW 2006 (Australia); Willis, A. G. [National Research Council of Canada, Herzberg Astronomy and Astrophysics, P.O. Box 248, Penticton, BC (Canada); Barry, N.; Beardsley, A. P.; Carroll, P. [Department of Physics, University of Washington, Seattle, WA 98195 (United States); Bell, M. E.; Briggs, F. [ARC Centre of Excellence for All-sky Astrophysics (CAASTRO) (Australia); Bernardi, G. [Department of Physics and Electronics, Rhodes University, P.O. Box 94, Grahamstown 6140 (South Africa); Bowman, J. D. [School of Earth and Space Exploration, Arizona State University, Tempe, AZ 85287 (United States); Cappallo, R. J.; Corey, B. E. [MIT Haystack Observatory, Westford, MA 01886 (United States); Oliveira-Costa, A. de; Dillon, J. S. [MIT Kavli Institute for Astrophysics and Space Research, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Deshpande, A. A.; Dwarkanath, K. S. [Raman Research Institute, Bangalore 560080 (India); Emrich, D. [International Centre for Radio Astronomy Research, Curtin University, Bentley, WA 6102 (Australia); and others

    2016-10-10

    We present deep polarimetric observations at 154 MHz with the Murchison Widefield Array (MWA), covering 625 deg{sup 2} centered on α = 0{sup h}and δ = −27°. The sensitivity available in our deep observations allows an in-band, frequency-dependent analysis of polarized structure for the first time at long wavelengths. Our analysis suggests that the polarized structures are dominated by intrinsic emission but may also have a foreground Faraday screen component. At these wavelengths, the compactness of the MWA baseline distribution provides excellent snapshot sensitivity to large-scale structure. The observations are sensitive to diffuse polarized emission at ∼54′ resolution with a sensitivity of 5.9 mJy beam{sup −1} and compact polarized sources at ∼2.′4 resolution with a sensitivity of 2.3 mJy beam{sup −1} for a subset (400 deg{sup 2}) of this field. The sensitivity allows the effect of ionospheric Faraday rotation to be spatially and temporally measured directly from the diffuse polarized background. Our observations reveal large-scale structures (∼1°–8° in extent) in linear polarization clearly detectable in ∼2 minute snapshots, which would remain undetectable by interferometers with minimum baseline lengths of >110 m at 154 MHz. The brightness temperature of these structures is on average 4 K in polarized intensity, peaking at 11 K. Rotation measure synthesis reveals that the structures have Faraday depths ranging from −2 to 10 rad m{sup −2} with a large fraction peaking at approximately +1 rad m{sup −2}. We estimate a distance of 51 ± 20 pc to the polarized emission based on measurements of the in-field pulsar J2330–2005. We detect four extragalactic linearly polarized point sources within the field in our compact source survey. Based on the known polarized source population at 1.4 GHz and non-detections at 154 MHz, we estimate an upper limit on the depolarization ratio of 0.08 from 1.4 GHz to 154 MHz.

  2. Structure of boron clusters revisited, Bn with n = 14-20

    Science.gov (United States)

    Tai, Truong Ba; Tam, Nguyen Minh; Nguyen, Minh Tho

    2012-03-01

    We reinvestigate the structures of neutral boron clusters Bn, with n = 14-20. G3B3 calculations confirm that a transition between 2D and 3D shape occurs at B20, which has a tubular form. In disagreement with Boustani et al. (Phys. Rev. B, 83 (2011) 193405), we find a planar B19 cluster. Standard heats of formation are obtained and used to evaluate the clusters stability. The average binding energy tends to increase with increasing size toward a limit. Higher stability is found B14, B16, B18 and B20. All Bn have negative NICS-values. The bonding nature and electron delocalization of B20 are re-examined using CMO and LOL.

  3. A density functional study of structures and stability of SinCN clusters

    International Nuclear Information System (INIS)

    Gai Zhigang; Yang Li; Zhao Jie; Chu Shibo

    2011-01-01

    In this paper, density functional theory (DFT) B3LYP method with 6-311G * basis set has been used to investigate geometric configurations, vibrational frequencies and ground state energies of Si n CN (n = 2 ∼ 6) clusters. The energies and spin multiplicities of ground states and substable states have been discussed, respectively. Harmonic frequencies and infrared spectra intensity for these clusters are given in order to aid in the characterization of the stable structures. The results show that the zero point energy (ZPE), thermocapacity and entropies are nearly in proportion to increased n, whose average enhancement are 0.80 kcal/mol, 5.20 cal/mol · K and 12.72 cal/ mol · K, respectively. The stability of Si n CN (n = 2 ∼ 6) clusters with even n are greater than that with odd n. (authors)

  4. Clustering of 770,000 genomes reveals post-colonial population structure of North America

    Science.gov (United States)

    Han, Eunjung; Carbonetto, Peter; Curtis, Ross E.; Wang, Yong; Granka, Julie M.; Byrnes, Jake; Noto, Keith; Kermany, Amir R.; Myres, Natalie M.; Barber, Mathew J.; Rand, Kristin A.; Song, Shiya; Roman, Theodore; Battat, Erin; Elyashiv, Eyal; Guturu, Harendra; Hong, Eurie L.; Chahine, Kenneth G.; Ball, Catherine A.

    2017-02-01

    Despite strides in characterizing human history from genetic polymorphism data, progress in identifying genetic signatures of recent demography has been limited. Here we identify very recent fine-scale population structure in North America from a network of over 500 million genetic (identity-by-descent, IBD) connections among 770,000 genotyped individuals of US origin. We detect densely connected clusters within the network and annotate these clusters using a database of over 20 million genealogical records. Recent population patterns captured by IBD clustering include immigrants such as Scandinavians and French Canadians; groups with continental admixture such as Puerto Ricans; settlers such as the Amish and Appalachians who experienced geographic or cultural isolation; and broad historical trends, including reduced north-south gene flow. Our results yield a detailed historical portrait of North America after European settlement and support substantial genetic heterogeneity in the United States beyond that uncovered by previous studies.

  5. Electronic and atomic structure of the AlnHn+2 clusters

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; Alonso, J.A.

    2008-01-01

    The electronic and atomic structure of the family of hydrogenated Al clusters AlnHn+2 with n=4-11 has been studied using the density functional theory with the generalized gradient approximation (GGA) for exchange and correlation. All these clusters have substantial gaps between the highest...... a polyhedron of n vertices and n H atoms form strong H-Al terminal bonds; one pair of electrons is involved in each of those bonds. The remaining n+1 electron pairs form a delocalized cloud over the surface of the Al cage. The clusters fulfilling the Wade-Mingos rule have wider HOMO-LUMO gaps...... and are chemically more stable. The trends in the gap have some reflections in the form of the photoabsorption spectra, calculated in the framework of time-dependent density functional theory using the GGA single-particle energies and orbitals and a local density approximation exchange-correlation kernel....

  6. Spin structure of the proton from polarized inclusive deep-inelastic muon-proton scattering

    CERN Document Server

    Adams, D.; Arik, E.; Arvidson, A.; Badelek, B.; Ballintijn, M.K.; Bardin, G.; Baum, Guenter; Berglund, P.; Betev, L.; Bird, I.G.; Birsa, R.; Bjorkholm, P.; Bonner, B.E.; de Botton, N.; Boutemeur, M.; Bradamante, F.; Bravar, A.; Bressan, A.; Bueltmann, Stephen L.; Burtin, E.; Cavata, C.; Crabb, D.; Cranshaw, J.; Cuhadar, T.; Dalla Torre, S.; van Dantzig, R.; Derro, B.; Deshpande, A.; Dhawan, S.; Dulya, C.; Dyring, A.; Eichblatt, S.; Faivre, J.C.; Fasching, D.; Feinstein, F.; Fernandez, C.; Frois, B.; Gallas, A.; Garzon, J.A.; Gaussiran, T.; Giorgi, M.; von Goeler, E.; Gracia, G.; de Groot, N.; Grosse Perdekamp, M.; Gulmez, Erhan; von Harrach, D.; Hasegawa, T.; Hautle, P.; Hayashi, N.; Heusch, C.A.; Horikawa, N.; Hughes, V.W.; Igo, G.; Ishimoto, S.; Iwata, T.; Kabuss, E.M.; Karev, A.; Kessler, H.J.; Ketel, T.J.; Kishi, A.; Kiselev, Yu.; Klostermann, L.; Kramer, D.; Krivokhijine, V.; Kroger, W.; Kurek, K.; Kyynarainen, J.; Lamanna, M.; Landgraf, U.; Layda, T.; Le Goff, J.M.; Lehar, F.; de Lesquen, A.; Lichtenstadt, J.; Lindqvist, T.; Litmaath, M.; Lowe, M.; Magnon, A.; Mallot, G.K.; Marie, F.; Martin, A.; Martino, J.; Matsuda, T.; Mayes, B.; McCarthy, J.S.; Medved, K.; van Middelkoop, G.; Miller, D.; Mori, K.; Moromisato, J.; Nagaitsev, A.; Nassalski, J.; Naumann, L.; Niinikoski, T.O.; Oberski, J.E.J.; Ogawa, A.; Ozben, C.; Parks, D.P.; Penzo, A.; Kunne, F.; Peshekhonov, D.; Piegaia, R.; Pinsky, Lawrence S.; Platchkov, S.; Plo, M.; Pose, D.; Postma, H.; Pretz, J.; Pussieux, T.; Pyrlik, J.; Reyhancan, I.; Rijllart, A.; Roberts, J.B.; Rock, S.; Rodriguez, M.; Rondio, E.; Rosado, A.; Sabo, I.; Saborido, J.; Sandacz, A.; Savin, Igor A.; Schiavon, P.; Schuler, K.P.; Segel, R.; Seitz, R.; Semertzidis, Y.; Sever, F.; Shanahan, P.; Sichtermann, E.P.; Simeoni, F.; Smirnov, G.I.; Staude, A.; Steinmetz, A.; Stiegler, U.; Stuhrmann, H.; Szleper, M.; Teichert, K.M.; Tessarotto, F.; Tlaczala, W.; Trentalange, S.; Unel, G.; Velasco, M.; Vogt, J.; Voss, R.; Weinstein, R.; Whitten, C.; Windmolders, R.; Willumeit, R.; Wislicki, W.; Witzmann, A.; Zanetti, A.M.; Zaremba, K.; Zhao, J.

    1997-01-01

    We have measured the spin-dependent structure function $g_1^{\\rm p}$ in inclusive deep-inelastic scattering of polarized muons off polarized protons, in the kinematic range $0.003 < x < 0.7$ and $1\\gevtwo < Q^2 < 60\\gevtwo$. A next-to-leading order QCD analysis is used to evolve the measured $\\gpone(x,Q^2)$ to a fixed $Q^2_0$. The first moment of $\\gpone$ at $Q^2_0 = 10\\gevtwo$ is $\\gammap = 0.136\\pm 0.013 \\,(\\mbox{stat.}) \\pm 0.009\\,(\\mbox{syst.})\\pm 0.005\\ (\\mbox{evol.})$. This result is below the prediction of the Ellis--Jaffe sum rule by more than two standard deviations. The singlet axial charge $\\dsigt$ is found to be $0.28 \\pm 0.16$. In the Adler--Bardeen factorization scheme, $\\Delta g \\simeq 2$ is required to bring $\\Delta \\Sigma$ in agreement with the Quark-Parton Model. A combined analysis of all available proton and deuteron data confirms the Bjorken sum rule.

  7. Structures Of Magnetically-Supported Filaments And Their Appearance In The Linear Polarization

    Science.gov (United States)

    Tomisaka, Kohji

    2017-10-01

    Dust thermal emissions observed with Herschel have revealed that interstellar molecular clouds consist of many filaments. Polarization observation of interstellar extinctions in the optical and near IR wavelengths shows that the dense filaments are extending perpendicular to the interstellar magnetic field. Magnetohydrostatic structures of such filaments are studied. It is well known that a hydrostatic filament without magnetic field has a maximum line mass of ¥lambda_max=2c_s^2/G (c_s:the isothermal sound speed and G: the gravitational constant). On the other hand, the magnetically-supported maximum line mass increases in proportion to the magnetic flux per unit length threading the filament (¥phi), as ¥lambda_max 2c_s^2/G + ¥phi/(2¥pi G^1/2). Comparison is made with 3D clouds. Stability of these magnetized filaments is studied using time-dependent 3D MHD simulations to discuss star formation in the filaments. Polarization pattern expected for the magnetically subcritical filaments is calculated. The distribution function of the angle between B-field and the axis of the filament, which is obtained with Planck Satellite, is compared with this mock observation.

  8. Improvement of RF Wireless Power Transmission Using a Circularly Polarized Retrodirective Antenna Array with EBG Structures

    Directory of Open Access Journals (Sweden)

    Son Trinh-Van

    2018-02-01

    Full Text Available This paper presents the performance improvement of a circularly polarized (CP retrodirective array (RDA through the suppression of mutual coupling effects. The RDA is designed based on CP Koch-shaped patch antenna elements with an inter-element spacing as small as 0.4 λ for a compact size ( λ is the wavelength in free space at the designed frequency of 5.2 GHz. Electromagnetic band gap (EBG structures are applied to reduce the mutual coupling between the antenna elements, thus improving the circular polarization characteristic of the RDA. Two CP RDAs with EBGs, in the case 5 × 5 and 10 × 10 arrays, are used as wireless power transmitters to transmit a total power of 50 W. A receiver is located at a distance of 1 m away from the transmitter to harvest the transmitted power. At the broadside direction, the simulated results demonstrate that the received powers are improved by approximately 11.32% and 12.45% when using the 5 × 5 and 10 × 10 CP RDAs with the EBGs, respectively, as the transmitters.

  9. Vectorial mapping of noncollinear antiferromagnetic structure of semiconducting FeSe surface with spin-polarized scanning tunneling microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, K. F.; Yang, Fang; Song, Y. R. [Key Laboratory of Artificial Structures and Quantum Control (Ministry of Education), Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Zhang, Xiaole [Institute of Natural Sciences, Shanghai Jiao Tong University, Shanghai 200240 (China); The State Key Laboratory of Advanced Optical Communication Systems and Networks, Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Chen, Xianfeng [The State Key Laboratory of Advanced Optical Communication Systems and Networks, Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Liu, Canhua; Qian, Dong; Gao, C. L., E-mail: clgao@sjtu.edu.cn; Jia, Jin-Feng [Key Laboratory of Artificial Structures and Quantum Control (Ministry of Education), Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing (China); Luo, Weidong, E-mail: wdluo@sjtu.edu.cn [Key Laboratory of Artificial Structures and Quantum Control (Ministry of Education), Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Institute of Natural Sciences, Shanghai Jiao Tong University, Shanghai 200240 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing (China)

    2016-02-08

    Antiferromagnetic semiconductors gain increasing interest due to their possible application in spintronics. Using spin polarized scanning tunneling microscopy operating in a vector field, we mapped the noncollinear antiferromagnetic spin structure of a semiconducting hexagonal FeSe surface on the atomic scale. The surface possesses an in-plane compensated Néel structure which is further confirmed by first-principles calculations.

  10. Vectorial mapping of noncollinear antiferromagnetic structure of semiconducting FeSe surface with spin-polarized scanning tunneling microscopy

    International Nuclear Information System (INIS)

    Zhang, K. F.; Yang, Fang; Song, Y. R.; Zhang, Xiaole; Chen, Xianfeng; Liu, Canhua; Qian, Dong; Gao, C. L.; Jia, Jin-Feng; Luo, Weidong

    2016-01-01

    Antiferromagnetic semiconductors gain increasing interest due to their possible application in spintronics. Using spin polarized scanning tunneling microscopy operating in a vector field, we mapped the noncollinear antiferromagnetic spin structure of a semiconducting hexagonal FeSe surface on the atomic scale. The surface possesses an in-plane compensated Néel structure which is further confirmed by first-principles calculations

  11. Molecular comparison of the structural proteins encoding gene clusters of two related Lactobacillus delbrueckii bacteriophages.

    Science.gov (United States)

    Vasala, A; Dupont, L; Baumann, M; Ritzenthaler, P; Alatossava, T

    1993-01-01

    Virulent phage LL-H and temperate phage mv4 are two related bacteriophages of Lactobacillus delbrueckii. The gene clusters encoding structural proteins of these two phages have been sequenced and further analyzed. Six open reading frames (ORF-1 to ORF-6) were detected. Protein sequencing and Western immunoblotting experiments confirmed that ORF-3 (g34) encoded the main capsid protein Gp34. The presence of a putative late promoter in front of the phage LL-H g34 gene was suggested by primer extension experiments. Comparative sequence analysis between phage LL-H and phage mv4 revealed striking similarities in the structure and organization of this gene cluster, suggesting that the genes encoding phage structural proteins belong to a highly conservative module. Images PMID:8497043

  12. Magneto-structural properties and magnetic anisotropy of small transition-metal clusters: a first-principles study

    International Nuclear Information System (INIS)

    Blonski, Piotr; Hafner, Juergen

    2011-01-01

    Ab initio density-functional calculations including spin-orbit coupling (SOC) have been performed for Ni and Pd clusters with three to six atoms and for 13-atom clusters of Ni, Pd, and Pt, extending earlier calculations for Pt clusters with up to six atoms (2011 J. Chem. Phys. 134 034107). The geometric and magnetic structures have been optimized for different orientations of the magnetization with respect to the crystallographic axes of the cluster. The magnetic anisotropy energies (MAE) and the anisotropies of spin and orbital moments have been determined. Particular attention has been paid to the correlation between the geometric and magnetic structures. The magnetic point group symmetry of the clusters varies with the direction of the magnetization. Even for a 3d metal such as Ni, the change in the magnetic symmetry leads to small geometric distortions of the cluster structure, which are even more pronounced for the 4d metal Pd. For a 5d metal the SOC is strong enough to change the energetic ordering of the structural isomers. SOC leads to a mixing of the spin states corresponding to the low-energy spin isomers identified in the scalar-relativistic calculations. Spin moments are isotropic only for Ni clusters, but anisotropic for Pd and Pt clusters, orbital moments are anisotropic for the clusters of all three elements. The magnetic anisotropy energies have been calculated. The comparison between MAE and orbital anisotropy invalidates a perturbation analysis of magnetic anisotropy for these small clusters.

  13. From Globular Clusters to Tidal Dwarfs: Structure Formation in the Tidal Tails of Merging Pairs

    Science.gov (United States)

    Knierman, K. A.; Gallagher, S. C.; Charlton, J. C.; Hunsberger, S. D.; Whitmore, B. C.; Kundu, A.; Hibbard, J. E.; Zaritsky, D. F.

    2001-05-01

    Using V and I images obtained with the Wide Field Planetary Camera 2 (WFPC2) of the Hubble Space Telescope, we investigate compact stellar structures within tidal tails. Six regions of tidal debris in the four classic ``Toomre Sequence'' mergers: NGC 4038/9 (``Antennae''), NGC 3256, NGC 3921, and NGC 7252 (``Atoms for Peace'') have been studied in order to explore how the star formation depends upon the local and global physical conditions. These mergers sample a range of stages in the evolutionary sequence, and include HI--rich and HI--poor environments. The six tails are found to contain a variety of stellar structures, with sizes ranging from those of globular clusters up to those of dwarf galaxies. From V and I WFPC2 images, we measure the luminosities and colors of the star clusters. NGC 3256 is found to have a large population of young clusters lying along both tails, similar to those found in the inner region of the merger. In contrast, NGC 4038/9 has no clusters in the observed region of the tail, only less luminous point sources likely to be individual stars. NGC 3921 and NGC 7252 have small populations of clusters that are concentrated in certain regions of the tail, and particularly in the prominent tidal dwarfs in the eastern and western tails of NGC 7252. The two cluster--rich tails of NGC 3256 are not distinguished from the others by their ages or by their total HI masses. We acknowledge support from NASA through STScI, and from NSF for an REU supplement for Karen Knierman.

  14. Influence of Cr doping on the stability and structure of small cobalt oxide clusters

    Energy Technology Data Exchange (ETDEWEB)

    Tung, Nguyen Thanh; Lievens, Peter; Janssens, Ewald, E-mail: ewald.janssens@fys.kuleuven.be [Laboratory of Solid-State Physics and Magnetism, KU Leuven, B-3001 Leuven (Belgium); Tam, Nguyen Minh; Nguyen, Minh Tho [Department of Chemistry, KU Leuven, B-3001 Leuven (Belgium)

    2014-07-28

    The stability of mass-selected pure cobalt oxide and chromium doped cobalt oxide cluster cations, Co{sub n}O{sub m}{sup +} and Co{sub n−1}CrO{sub m}{sup +} (n = 2, 3; m = 2–6 and n = 4; m = 3–8), has been investigated using photodissociation mass spectrometry. Oxygen-rich Co{sub n}O{sub m}{sup +} clusters (m ⩾ n + 1 for n = 2, 4 and m ⩾ n + 2 for n = 3) prefer to photodissociate via the loss of an oxygen molecule, whereas oxygen poorer clusters favor the evaporation of oxygen atoms. Substituting a single Co atom by a single Cr atom alters the dissociation behavior. All investigated Co{sub n−1}CrO{sub m}{sup +} clusters, except CoCrO{sub 2}{sup +} and CoCrO{sub 3}{sup +}, prefer to decay by eliminating a neutral oxygen molecule. Co{sub 2}O{sub 2}{sup +}, Co{sub 4}O{sub 3}{sup +}, Co{sub 4}O{sub 4}{sup +}, and CoCrO{sub 2}{sup +} are found to be relatively difficult to dissociate and appear as fragmentation product of several larger clusters, suggesting that they are particularly stable. The geometric structures of pure and Cr doped cobalt oxide species are studied using density functional theory calculations. Dissociation energies for different evaporation channels are calculated and compared with the experimental observations. The influence of the dopant atom on the structure and the stability of the clusters is discussed.

  15. Electronic structure, Born effective charges and spontaneous polarization in magnetoelectric gallium ferrite

    International Nuclear Information System (INIS)

    Roy, Amritendu; Garg, Ashish; Mukherjee, Somdutta; Gupta, Rajeev; Prasad, Rajendra; Auluck, Sushil

    2011-01-01

    We present a theoretical study of the structure-property correlation in gallium ferrite, based on first-principles calculations followed by a subsequent comparison with experiments. The local spin density approximation (LSDA + U) of the density functional theory has been used to calculate the ground state structure, electronic band structure, density of states and Born effective charges. The calculations reveal that the ground state structure is orthorhombic Pc 2 1 n having A-type antiferromagnetic spin configuration, with lattice parameters matching well with those obtained experimentally. Plots of the partial density of states of constituent ions exhibit noticeable hybridization of Fe 3d, Ga 4s, Ga 4p and O 2p states. However, the calculated charge density and electron localization function show a largely ionic character of the Ga/Fe-O bonds which is also supported by a lack of any significant anomaly in the calculated Born effective charges with respect to the corresponding nominal ionic charges. The calculations show a spontaneous polarization of ∼ 59 μC cm -2 along the b-axis which is largely due to asymmetrically placed Ga1, Fe1, O1, O2 and O6 ions.

  16. Cluster-cluster clustering

    International Nuclear Information System (INIS)

    Barnes, J.; Dekel, A.; Efstathiou, G.; Frenk, C.S.; Yale Univ., New Haven, CT; California Univ., Santa Barbara; Cambridge Univ., England; Sussex Univ., Brighton, England)

    1985-01-01

    The cluster correlation function xi sub c(r) is compared with the particle correlation function, xi(r) in cosmological N-body simulations with a wide range of initial conditions. The experiments include scale-free initial conditions, pancake models with a coherence length in the initial density field, and hybrid models. Three N-body techniques and two cluster-finding algorithms are used. In scale-free models with white noise initial conditions, xi sub c and xi are essentially identical. In scale-free models with more power on large scales, it is found that the amplitude of xi sub c increases with cluster richness; in this case the clusters give a biased estimate of the particle correlations. In the pancake and hybrid models (with n = 0 or 1), xi sub c is steeper than xi, but the cluster correlation length exceeds that of the points by less than a factor of 2, independent of cluster richness. Thus the high amplitude of xi sub c found in studies of rich clusters of galaxies is inconsistent with white noise and pancake models and may indicate a primordial fluctuation spectrum with substantial power on large scales. 30 references

  17. Temperature- and field-induced structural transitions in magnetic colloidal clusters

    Science.gov (United States)

    Hernández-Rojas, J.; Calvo, F.

    2018-02-01

    Magnetic colloidal clusters can form chain, ring, and more compact structures depending on their size. In the present investigation we examine the combined effects of temperature and external magnetic field on these configurations by means of extensive Monte Carlo simulations and a dedicated analysis based on inherent structures. Various thermodynamical, geometric, and magnetic properties are calculated and altogether provide evidence for possibly multiple structural transitions at low external magnetic field. Temperature effects are found to overcome the ordering effect of the external field, the melted stated being associated with low magnetization and a greater compactness. Tentative phase diagrams are proposed for selected sizes.

  18. The structure and energetic of AlAsn (n = 1-15) clusters: A first-principles study

    International Nuclear Information System (INIS)

    Guo Ling

    2010-01-01

    Geometric structures of AlAs n (n = 1-15) clusters are reported. The binding energy, dissociation energy, stability of these clusters are studied with the three-parameter hybrid generalized gradient approximation (GGA) due to Becke-Lee-Yang-Parr (B3LYP). Ionization potentials, electron affinities, hardness, and static polarizabilities are calculated for the ground-state structures within the same method. The growth pattern for AlAs n (n = 6-15) clusters is Al-substituted pure As n+1 clusters and it keeps the similar frameworks of the most stable As n+1 clusters (for example AlAs 6 , AlAs 7 , AlAs 9 , AlAs 14 and AlAs 15 clusters) or capping the different sides of the low-lying geometry of As n clusters (for example AlAs 8 , AlAs 10 , AlAs 11 , and AlAs 12 clusters). The Al atom prefer to occupy a peripheral position for n n (n = 1-5, 13) clusters. The odd-even oscillations from AlAs n (n = 5-15) in the dissociation energy, the second-order energy differences, the HOMO-LUMO gaps, the electron affinity, and the hardness are more pronounced. The stability analysis based on the energies clearly shows the AlAs n clusters from n = 5 with an even number of valence electrons are more stable than clusters with odd number of valence electrons.

  19. CHIMERA: Top-down model for hierarchical, overlapping and directed cluster structures in directed and weighted complex networks

    Science.gov (United States)

    Franke, R.

    2016-11-01

    In many networks discovered in biology, medicine, neuroscience and other disciplines special properties like a certain degree distribution and hierarchical cluster structure (also called communities) can be observed as general organizing principles. Detecting the cluster structure of an unknown network promises to identify functional subdivisions, hierarchy and interactions on a mesoscale. It is not trivial choosing an appropriate detection algorithm because there are multiple network, cluster and algorithmic properties to be considered. Edges can be weighted and/or directed, clusters overlap or build a hierarchy in several ways. Algorithms differ not only in runtime, memory requirements but also in allowed network and cluster properties. They are based on a specific definition of what a cluster is, too. On the one hand, a comprehensive network creation model is needed to build a large variety of benchmark networks with different reasonable structures to compare algorithms. On the other hand, if a cluster structure is already known, it is desirable to separate effects of this structure from other network properties. This can be done with null model networks that mimic an observed cluster structure to improve statistics on other network features. A third important application is the general study of properties in networks with different cluster structures, possibly evolving over time. Currently there are good benchmark and creation models available. But what is left is a precise sandbox model to build hierarchical, overlapping and directed clusters for undirected or directed, binary or weighted complex random networks on basis of a sophisticated blueprint. This gap shall be closed by the model CHIMERA (Cluster Hierarchy Interconnection Model for Evaluation, Research and Analysis) which will be introduced and described here for the first time.

  20. Structure, magnetic properties, polarized neutron diffraction, and theoretical study of a copper(II) cubane.

    Science.gov (United States)

    Aronica, Christophe; Chumakov, Yurii; Jeanneau, Erwann; Luneau, Dominique; Neugebauer, Petr; Barra, Anne-Laure; Gillon, Béatrice; Goujon, Antoine; Cousson, Alain; Tercero, Javier; Ruiz, Eliseo

    2008-01-01

    The paper reports the synthesis, X-ray and neutron diffraction crystal structures, magnetic properties, high field-high frequency EPR (HF-EPR), spin density and theoretical description of the tetranuclear CuII complex [Cu4L4] with cubane-like structure (LH2=1,1,1-trifluoro-7-hydroxy-4-methyl-5-aza-hept-3-en-2-one). The simulation of the magnetic behavior gives a predominant ferromagnetic interaction J1 (+30.5 cm(-1)) and a weak antiferromagnetic interaction J2 (-5.5 cm(-1)), which correspond to short and long Cu-Cu distances, respectively, as evidence from the crystal structure [see formulate in text]. It is in agreement with DFT calculations and with the saturation magnetization value of an S=2 ground spin state. HF-EPR measurements at low temperatures (5 to 30 K) provide evidence for a negative axial zero-field splitting parameter D (-0.25+/-0.01 cm(-1)) plus a small rhombic term E (0.025+/-0.001 cm(-1), E/D = 0.1). The experimental spin distribution from polarized neutron diffraction is mainly located in the basal plane of the CuII ion with a distortion of yz-type for one CuII ion. Delocalization on the ligand (L) is observed but to a smaller extent than expected from DFT calculations.

  1. Self-sustained spin-polarized current oscillations in multiquantum well structures

    Energy Technology Data Exchange (ETDEWEB)

    Escobedo, Ramon [Departamento de Matematica Aplicada y Ciencias de la Computacion, Universidad de Cantabria, 39005 Santander (Spain); Carretero, Manuel; Bonilla, Luis L [G. Millan Institute, Fluid Dynamics, Nanoscience and Industrial Mathematics, Universidad Carlos III de Madrid, 28911 Leganes (Spain); Platero, Gloria [Instituto de Ciencia de Materiales, CSIC, 28049 Cantoblanco (Spain)], E-mail: escobedo@unican.es, E-mail: manuel.carretero@uc3m.es, E-mail: bonilla@ing.uc3m.es, E-mail: gplatero@icmm.csic.es

    2009-01-15

    Nonlinear transport through diluted magnetic semiconductor nanostructures is investigated. We have considered a II-VI multiquantum well nanostructure whose wells are selectively doped with Mn. The response to a dc voltage bias may be either a stationary or an oscillatory current. We have studied the transition from stationary to time-dependent current as a function of the doping density and the number of quantum wells. Analysis and numerical solution of a nonlinear spin transport model shows that the current in a structure without magnetic impurities is stationary, whereas current oscillations may appear if at least one well contains magnetic impurities. For long structures having two wells with magnetic impurities, a detailed analysis of nucleation of charge dipole domains shows that self-sustained current oscillations are caused by repeated triggering of dipole domains at the magnetic wells and motion towards the collector. Depending on the location of the magnetic wells and the voltage, dipole domains may be triggered at both wells or at only one. In the latter case, the well closer to the collector may inhibit domain motion between the first and the second well inside the structure. Our study could allow design of oscillatory spin-polarized current injectors.

  2. Melodic pattern discovery by structural analysis via wavelets and clustering techniques

    DEFF Research Database (Denmark)

    Velarde, Gissel; Meredith, David

    We present an automatic method to support melodic pattern discovery by structural analysis of symbolic representations by means of wavelet analysis and clustering techniques. In previous work, we used the method to recognize the parent works of melodic segments, or to classify tunes into tune......-means to cluster melodic segments into groups of measured similarity and obtain a raking of the most prototypical melodic segments or patterns and their occurrences. We test the method on the JKU Patterns Development Database and evaluate it based on the ground truth defined by the MIREX 2013 Discovery of Repeated...... Themes & Sections task. We compare the results of our method to the output of geometric approaches. Finally, we discuss about the relevance of our wavelet-based analysis in relation to structure, pattern discovery, similarity and variation, and comment about the considerations of the method when used...

  3. Structure and stability of M6N8 clusters (M = Si, Ge, Sn, Ti).

    Science.gov (United States)

    Davydova, Elena I; Timoshkin, Alexey Y; Frenking, Gernot

    2010-06-10

    The structures and stabilities of the M(6)N(8) clusters (M = Si, Ge, Sn, Ti) have been theoretically studied at DFT and ab initio levels of theory. Two new isomers have been considered: cage-like molecules and propeller-like molecules. It is shown that only for M = Si are both isomers true minima on the potential energy surface. The thermodynamics of the dissociation process (1/6)M(6)N(8) --> (1/3)M(3)N(4) is discussed. For each M(3)N(4) molecule, four structures with different multiplicity are considered. The thermodynamic analysis shows that independently of the multiplicity of M(3)N(4) nitrides all M(6)N(8) clusters are stable in the gas phase in a wide temperature range and could be potential intermediates in chemical vapor deposition of the nitride materials.

  4. [Clustered regularly interspaced short palindromic repeats: structure, function and application--a review].

    Science.gov (United States)

    Cui, Yujun; Li, Yanjun; Yan, Yanfeng; Yang, Ruifu

    2008-11-01

    CRISPRs (Clustered Regularly Interspaced Short Palindromic Repeats), the basis of spoligotyping technology, can provide prokaryotes with heritable adaptive immunity against phages' invasion. Studies on CRISPR loci and their associated elements, including various CAS (CRISPR-associated) proteins and leader sequences, are still in its infant period. We introduce the brief history', structure, function, bioinformatics research and application of this amazing immunity system in prokaryotic organism for inspiring more scientists to find their interest in this developing topic.

  5. Magnetism, structure and chemical order in small CoPd clusters: A first-principles study

    KAUST Repository

    Mokkath, Junais Habeeb

    2014-01-01

    The structural, electronic and magnetic properties of small ComPdn (N=m+n=8,m=0-N) nanoalloy clusters are studied in the framework of a generalized-gradient approximation to density-functional theory. The optimized cluster structures have a clear tendency to maximize the number of nearest-neighbor CoCo pairs. The magnetic order is found to be ferromagnetic-like (FM) for all the ground-state structures. Antiferromagnetic-like spin arrangements were found in some low-lying isomers. The average magnetic moment per atom μ̄N increases approximately linearly with Co content. A remarkable enhancement of the local Co moments is observed as a result of Pd doping. This is a consequence of the increase in the number of Co d holes, due to CoPd charge transfer, combined with the reduced local coordination. The influence of spin-orbit interactions on the cluster properties is also discussed. © 2013 Elsevier B.V.

  6. Nuclear polarization and neutrons

    International Nuclear Information System (INIS)

    Glaettli, H.

    1985-01-01

    Different possibilities for the use of polarized nuclei in thermal neutron scattering on condensed matter are reviewed. Highly polarized nuclei are the starting point for studying dipolar magnetic order. Systematic measurement of spin-dependent scattering lengths is possible on samples with polarized nuclei. Highly polarized hydrogen should help to unravel complicated structures in chemistry and biology. The use of polarized proton targets as an energy-independent neutron polarizer in the thermal and epithermal region should be considered afresh. (author)

  7. Control of periodic surface structures on silicon by combined temporal and polarization shaping of femtosecond laser pulses

    Science.gov (United States)

    Fraggelakis, F.; Stratakis, E.; Loukakos, P. A.

    2018-06-01

    We demonstrate the capability to exercise advanced control on the laser-induced periodic surface structures (LIPSS) on silicon by combining the effect of temporal shaping, via tuning the interpulse temporal delay between double femtosecond laser pulses, along with the independent manipulation of the polarization state of each of the individual pulses. For this, cross-polarized (CP) as well as counter-rotating (CR) double circularly polarized pulses have been utilized. The pulse duration was 40 fs and the central wavelength of 790 nm. The linearly polarized double pulses are generated by a modified Michelson interferometer allowing the temporal delay between the pulses to vary from Δτ = -80 ps to Δτ = +80 ps with an accuracy of 0.2 fs. We show the significance of fluence balance between the two pulse components and its interplay with the interpulse delay and with the order of arrival of the individually polarized pulse components of the double pulse sequence on the final surface morphology. For the case of CR pulses we found that when the pulses are temporally well separated the surface morphology attains no axial symmetry. But strikingly, when the two CP pulses temporally overlap, we demonstrate, for the first time in our knowledge, the detrimental effect that the phase delay has on the ripple orientation. Our results provide new insight showing that temporal pulse shaping in combination with polarization control gives a powerful tool for drastically controlling the surface nanostructure morphology.

  8. Probing the structural and electronic properties of cationic rubidium-gold clusters: [AunRb]+ (n = 1-10)

    Science.gov (United States)

    Zhao, Ya-Ru; Zhang, Hai-Rong; Qian, Yu; Duan, Xu-Chao; Hu, Yan-Fei

    2016-03-01

    Density functional theory has been applied to study the geometric structures, relative stabilities, and electronic properties of cationic [AunRb]+ and Aun + 1+ (n = 1-10) clusters. For the lowest energy structures of [AunRb]+ clusters, the planar to three-dimensional transformation is found to occur at cluster size n = 4 and the Rb atoms prefer being located at the most highly coordinated position. The trends of the averaged atomic binding energies, fragmentation energies, second-order difference of energies, and energy gaps show pronounced even-odd alternations. It indicated that the clusters containing odd number of atoms maintain greater stability than the clusters in the vicinity. In particular, the [Au6Rb]+ clusters are the most stable isomer for [AunRb]+ clusters in the region of n = 1-10. The charges in [AunRb]+ clusters transfer from the Rb atoms to Aun host. Density of states revealed that the Au-5d, Au-5p, and Rb-4p orbitals hardly participated in bonding. In addition, it is found that the most favourable channel of the [AunRb]+ clusters is Rb+ cation ejection. The electronic localisation function (ELF) analysis of the [AunRb]+ clusters shown that strong interactions are not revealed in this study.

  9. The structure of the nuclear stellar cluster of the Milky Way

    International Nuclear Information System (INIS)

    Schoedel, Rainer; Eckart, Andreas

    2006-01-01

    The structure of the nuclear stellar cluster of the Milky Way is of particular interest because it is the densest stellar cluster in our Galaxy, where the theoretical prediction of the formation of a stellar cusp around the central supermassive black hole, Sagittarius A* (Sgr A*) can be examined. We present high-resolution adaptive optics observations with multiple intermediate band liters of the inner ∼20'' around Sgr A*. From the images, stellar number counts and a detailed map of the interstellar extinction toward the central 0.5 pc of the Milky Way were determined. The extinction map is consistent with a putative southwest-northeast aligned outfbw from the central arcseconds. An azimuthally averaged, crowding and extinction corrected stellar density profle presents clear evidence for the existence of a stellar cusp around Sgr A*. We show that the profle of the surface brightness density is dominated by the brightest stars in the central arcseconds and is different from the shape of the stellar cluster as inferred from the number counts. Several density peaks found in the cluster may indicate clumping, possibly related to the last epoch of star formation in the Galactic Center. There is evidence for a common proper motion of the stars in one of these clumps

  10. Azimuthal Structure of the Sand Erg that Encircles the North Polar Water-Ice Cap

    Science.gov (United States)

    Teodoro, L. A.; Elphic, R. C.; Eke, V. R.; Feldman, W. C.; Maurice, S.; Pathare, A.

    2011-12-01

    The sand erg that completely encircles the perennial water-ice cap that covers the Martian north geographic pole displays considerable azimuthal structure as seen in visible and near-IR images. Much of this structure is associated with the terminations of the many steep troughs that cut spiral the approximately 3 km thick polar ice cap. Other contributions come from the katabatic winds that spill over steep-sided edges of the cap, such as what bounds the largest set of dunes that comprise Olympia Undae. During the spring and summer months when these winds initiate from the higher altitudes that contain sublimating CO2 ice, which is very cold and dry, heat adiabatically when they compress as they lose altitude. These winds should then remove H2O moisture from the uppermost layer of the sand dunes that are directly in their path. Two likely locations where this desiccation may occur preferentially is at the termination of Chasma Boreale and the ice cap at Olympia Undae. We will search for this effect by sharpening the spatial structure of the epithermal neutron counting rates measured at northern high latitudes using the Mars Odyssey Neutron Spectrometer (MONS). The epithermal range of neutron energies is nearly uniquely sensitive to the hydrogen content of surface soils, which should likely be in the form of H2O/OH molecules/radicals. We therefore convert epithermal counting rates in terms of Water-Equivalent-Hydrogen, WEH. However, MONS counting-rate data have a FWHM of ~550 km., which is sufficiently broad to prevent a close association of WEH variability with images of geological features. In this study, we reduce spurious features in the instrument smeared neutron counting rates through deconvolution. We choose the PIXON numerical deconvolution technique for this purpose. This technique uses a statistical approach (Pina 2001, Eke 2001), which is capable of removing spurious features in the data in the presence of noise. We have previously carried out a detailed

  11. Exploring the atomic structure of 1.8 nm monolayer-protected gold clusters with aberration-corrected STEM

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jian; Jian, Nan; Ornelas, Isabel; Pattison, Alexander J. [Nanoscale Physics Research Laboratory, School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom); Lahtinen, Tanja; Salorinne, Kirsi [Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä (Finland); Häkkinen, Hannu [Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä (Finland); Department of Physics, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä (Finland); Palmer, Richard E., E-mail: richardepalmerwork@yahoo.com [Nanoscale Physics Research Laboratory, School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom)

    2017-05-15

    Monolayer-protected (MP) Au clusters present attractive quantum systems with a range of potential applications e.g. in catalysis. Knowledge of the atomic structure is needed to obtain a full understanding of their intriguing physical and chemical properties. Here we employed aberration-corrected scanning transmission electron microscopy (ac-STEM), combined with multislice simulations, to make a round-robin investigation of the atomic structure of chemically synthesised clusters with nominal composition Au{sub 144}(SCH{sub 2}CH{sub 2}Ph){sub 60} provided by two different research groups. The MP Au clusters were “weighed” by the atom counting method, based on their integrated intensities in the high angle annular dark field (HAADF) regime and calibrated exponent of the Z dependence. For atomic structure analysis, we compared experimental images of hundreds of clusters, with atomic resolution, against a variety of structural models. Across the size range 123–151 atoms, only 3% of clusters matched the theoretically predicted Au{sub 144}(SR){sub 60} structure, while a large proportion of the clusters were amorphous (i.e. did not match any model structure). However, a distinct ring-dot feature, characteristic of local icosahedral symmetry, was observed in about 20% of the clusters. - Highlights: • Chemically synthesised gold clusters were “weighed” by atom counting to get true size. • Image simulations show a few percent of clusters have the predicted atomic structure. • But a specific ring-dot feature indicates local icosahedral order in many clusters.

  12. Polar front associated variation in prokaryotic community structure in Arctic shelf seafloor.

    Science.gov (United States)

    Nguyen, Tan T; Landfald, Bjarne

    2015-01-01

    Spatial variations in composition of marine microbial communities and its causes have largely been disclosed in studies comprising rather large environmental and spatial differences. In the present study, we explored if a moderate but temporally permanent climatic division within a contiguous arctic shelf seafloor was traceable in the diversity patterns of its bacterial and archaeal communities. Soft bottom sediment samples were collected at 10 geographical locations, spanning spatial distances of up to 640 km, transecting the oceanic polar front in the Barents Sea. The northern sampling sites were generally colder, less saline, shallower, and showed higher concentrations of freshly sedimented phytopigments compared to the southern study locations. Sampling sites depicted low variation in relative abundances of taxa at class level, with persistent numerical dominance by lineages of Gamma- and Deltaproteobacteria (57-66% of bacterial sequence reads). The Archaea, which constituted 0.7-1.8% of 16S rRNA gene copy numbers in the sediment, were overwhelmingly (85.8%) affiliated with the Thaumarchaeota. Beta-diversity analyses showed the environmental variations throughout the sampling range to have a stronger impact on the structuring of both the bacterial and archaeal communities than spatial effects. While bacterial communities were significantly influenced by the combined effect of several weakly selective environmental differences, including temperature, archaeal communities appeared to be more uniquely structured by the level of freshly sedimented phytopigments.

  13. Valley-dependent band structure and valley polarization in periodically modulated graphene

    Science.gov (United States)

    Lu, Wei-Tao

    2016-08-01

    The valley-dependent energy band and transport property of graphene under a periodic magnetic-strained field are studied, where the time-reversal symmetry is broken and the valley degeneracy is lifted. The considered superlattice is composed of two different barriers, providing more degrees of freedom for engineering the electronic structure. The electrons near the K and K' valleys are dominated by different effective superlattices. It is found that the energy bands for both valleys are symmetric with respect to ky=-(AM+ξ AS) /4 under the symmetric superlattices. More finite-energy Dirac points, more prominent collimation behavior, and new crossing points are found for K' valley. The degenerate miniband near the K valley splits into two subminibands and produces a new band gap under the asymmetric superlattices. The velocity for the K' valley is greatly renormalized compared with the K valley, and so we can achieve a finite velocity for the K valley while the velocity for the K' valley is zero. Especially, the miniband and band gap could be manipulated independently, leading to an increase of the conductance. The characteristics of the band structure are reflected in the transmission spectra. The Dirac points and the crossing points appear as pronounced peaks in transmission. A remarkable valley polarization is obtained which is robust to the disorder and can be controlled by the strain, the period, and the voltage.

  14. Temperature-Correlated Changes in Phytoplankton Community Structure Are Restricted to Polar Waters.

    Science.gov (United States)

    Ward, Ben A

    2015-01-01

    Globally distributed observations of size-fractionated chlorophyll a and temperature were used to incorporate temperature dependence into an existing semi-empirical model of phytoplankton community size structure. The additional temperature-dependent term significantly increased the model's ability to both reproduce and predict observations of chlorophyll a size-fractionation at temperatures below 2°C. The most notable improvements were in the smallest (picoplankton) size-class, for which overall model fit was more than doubled, and predictive skill was increased by approximately 40%. The model was subsequently applied to generate global maps for three phytoplankton size classes, on the basis of satellite-derived estimates of surface chlorophyll a and sea surface temperature. Polar waters were associated with marked decline in the chlorophyll a biomass of the smallest cells, relative to lower latitude waters of equivalent total chlorophyll a. In the same regions a complementary increase was seen in the chlorophyll a biomass of larger size classes. These findings suggest that a warming and stratifying ocean will see a poleward expansion of the habitat range of the smallest phytoplankton, with the possible displacement of some larger groups that currently dominate. There was no evidence of a strong temperature dependence in tropical or sub-tropical regions, suggesting that future direct temperature effects on community structure at lower latitudes may be small.

  15. Double-layer structure in polar mesospheric clouds observed from SOFIE/AIM

    Directory of Open Access Journals (Sweden)

    H. Gao

    2017-02-01

    Full Text Available Double-layer structures in polar mesospheric clouds (PMCs are observed by using Solar Occultation for Ice Experiment (SOFIE data between 2007 and 2014. We find 816 and 301 events of double-layer structure with percentages of 10.32 and 7.25 % compared to total PMC events, and the mean distances between two peaks are 3.06 and 2.73 km for the Northern Hemisphere (NH and Southern Hemisphere (SH respectively. Double-layer PMCs almost always have less mean ice water content (IWC than daily IWC during the core of the season, but they are close to each other at the beginning and the end. The result by averaging over all events shows that the particle concentration has obvious double peaks, while the particle radius exhibits an unexpected monotonic increase with decreasing altitude. By further analysis of the background temperature and water vapour residual profiles, we conclude that the lower layer is a reproduced one formed at the bottom of the upper layer. 56.00 and 47.51 % of all double-layer events for the NH and SH respectively have temperature enhancements larger than 2 K locating between their double peaks. The longitudinal anti-correlation between the gravity waves' (GWs' potential energies and occurrence frequencies of double-layer PMCs suggests that the double-layer PMCs tend to form in an environment where the GWs have weaker intensities.

  16. Polarization structure of reactions at theta/sub C.M./ = π/2

    International Nuclear Information System (INIS)

    Goldstein, G.R.; Moravcsik, M.J.

    1981-08-01

    The polarization structure of a reaction of particles with arbitrary spins is described at 90 0 for the case when one or several pairs of identical particles form the reaction. The simplification of the structure is described in the optimal formalism, and particularly in the helicity and transversity frames, and the reduction in the number of independent amplitudes is tabulated for arbitrary spins and for a large assortment of combinations of symmetries. The constraints due to only one pair of identical particles are particularly stressed since these have hardly been utilized in the past. The results are illustrated on elastic proton-proton scattering, and data for this reaction at 800 MeV are analyzed at 90 0 both phenomenologically and with a specific aim of testing suggestions for the existence of dibaryon resonances. It is shown that at 800 MeV and 90 0 the proton-proton scattering data are compatible with a resonance of the type that has been suggested, though the data do not demand such a resonance

  17. Neutron polarization

    International Nuclear Information System (INIS)

    Firk, F.W.K.

    1976-01-01

    Some recent experiments involving polarized neutrons are discussed; they demonstrate how polarization studies provide information on fundamental aspects of nuclear structure that cannot be obtained from more traditional neutron studies. Until recently, neutron polarization studies tended to be limited either to very low energies or to restricted regions at higher energies, determined by the kinematics of favorable (p, vector n) and (d, vector n) reactions. With the advent of high intensity pulsed electron and proton accelerators and of beams of vector polarized deuterons, this is no longer the case. One has entered an era in which neutron polarization experiments are now being carried out, in a routine way, throughout the entire range from thermal energies to tens-of-MeV. The significance of neutron polarization studies is illustrated in discussions of a wide variety of experiments that include the measurement of T-invariance in the β-decay of polarized neutrons, a search for the effects of meson exchange currents in the photo-disintegration of the deuteron, the determination of quantum numbers of states in the fission of aligned 235 U and 237 Np induced by polarized neutrons, and the double- and triple-scattering of fast neutrons by light nuclei

  18. Investigation of the cluster structure in aqueous suspensions of nanodiamonds by small-angle neutron scattering

    Directory of Open Access Journals (Sweden)

    L. A. Bulavin

    2015-07-01

    Full Text Available The paper presents the results of the structural study of various types of the water-detonation nanodiamond liquid systems, which are obtained by small-angle scattering of thermal neutrons. It was shown that in the mass fraction range (0.3 - 1.8 % the experimental spectra are well described by a two-level model of unified exponential/power-law approach. The resulting structural parameters allowed us to estimate the aggregation number in the studied systems. Sizes of the nanodiamond particles and their clusters are found as well as the fractal dimension of the latter.

  19. Investigation of the cluster structure in aqueous suspensions of nanodiamonds by small-angle neutron scattering

    International Nuclear Information System (INIS)

    Bulavin, L.A.; Tomchuk, O.V.; Avdeev, M.V.

    2015-01-01

    The paper presents the results of the structural study of various types of the water-detonation nanodiamond liquid systems, which are obtained by small-angle scattering of thermal neutrons. It was shown that in the mass fraction range (0.3/1.8) % the experimental spectra are well described by a two-level model of unified exponential/power-law approach. The resulting structural parameters allowed us to estimate the aggregation number in the studied systems. Sizes of the nanodiamond particles and their clusters are found as well as the fractal dimension of the latter

  20. The Effect of Electrical Polarization on Electronic Structure in LSM Electrodes: An Operando XAS, RIXS and XES Study

    DEFF Research Database (Denmark)

    Traulsen, Marie Lund; Carvalho, H.W.P.; Zielke, Philipp

    2017-01-01

    in the Mn K edge energy towards lower energies. The shift is assigned to a decrease in the average Mn oxidation state, which based on Kβ XES changes from 3.4 at open circuit voltage to 3.2 at −800 mV applied potential. Furthermore, RIXS rendered pronounced changes in the population of the Mn 3d orbitals...... (RIXS) at the Mn K-edge. The study of polarization induced changes in the electronic properties and structure has been carried out at 500°C in 10–20% O2 with electrical polarization applied in the range from −850 mV to 800 mV. Cathodic polarizations in the range −600 mV to −850 mV induced a shift......, due to filling of the Mn d-orbitals during the cathodic polarization. Overall, the study experimentally links the electrical polarization of LSM electrodes to the structural and electronic properties of Mn - these properties are expected to be of major importance for the electrocatalytic performance...

  1. Polarization Decay Fit for Assured Cathodic Protection of Steel Structures: Final Report on Project F12-AR03

    Science.gov (United States)

    2016-09-01

    other technical reports published by ERDC, visit the ERDC online library at http://acwc.sdp.sirsi.net/client/default. DoD Corrosion Prevention and...vii Unit Conversion Factors...structure. Therefore, polarization data can erroneously show increases or decreases in decay rates purely due to passing rain storms or the

  2. Adler-Bardeen Theorem for the Axial Anomaly and the First Moment of the Polarized Virtual Photon Structure Function

    International Nuclear Information System (INIS)

    Ueda, Takahiro; Sasaki, Ken; Uematsu, Tsuneo

    2007-01-01

    The Adler-Bardeen theorem for the axial anomaly is extensively used to calculate the next-to-next-to-leading order (αα s 2 ) corrections to the first moment of the polarized virtual photon structure function g 1 γ (x,P 2 ,Q 2 )

  3. The asymmetry in electroproduction of the Δ(1232) by polarized electrons and the structure of the weak neutral current

    International Nuclear Information System (INIS)

    Hossain, A.; Chaudhury, T.K.; Nath, L.M.

    1983-08-01

    The R-L asymmetry in electroproduction of the Δ(1232) by longitudinally polarized electrons, which is, a priori, a parity violating effect, has been discussed in the framework of the SU(2)xU(1) symmetry. Our predictions are related to and expected to be useful in the determination of the structure of the weak neutral current. (author)

  4. Influence of a transition metal atom on the geometry and electronic structure of Mg and Mg-H clusters

    International Nuclear Information System (INIS)

    Siretskiy, M.Yu.; Shelyapina, M.G.; Fruchart, D.; Miraglia, S.; Skryabina, N.E.

    2009-01-01

    We report on the study of (MgH 2 ) n + M complexes (M = Ti or Ni) carried out within the framework of the cluster density functional theory (DFT) method. The influence of such transition metal atoms on the cluster geometry and electronic structure is discussed considering the stability of MgH 2 hydride.

  5. New experimental investigation of cluster structures in 10 Be and 16 C neutron-rich nuclei

    Science.gov (United States)

    Dell'Aquila, L.; Acosta, D.; Auditore, L.; Cardella, G.; De Filippo, E.; De Luca, S.; Francalanza, L.; Gnoffo, B.; Lanzalone, G.; Lombardo, I.; Martorana, N. S.; Norella, S.; Pagano, A.; Pagano, E. V.; Papa, M.; Pirrone, S.; Politi, G.; Quattrocchi, L.; Rizzo, F.; Russotto, P.; Trifirò, A.; Trimarchi, M.; Verde, G.; Vigilante, M.

    2017-11-01

    The existence of cluster structures in ^{10} Be and ^{16} C neutron-rich isotopes is investigated via projectile break-up reactions induced on polyethylene (CH _2 target. We used a fragmentation beam constituted by 55MeV/u ^{10} Be and 49MeV/u ^{16} C beams provided by the FRIBs facility at INFN-LNS. Invariant mass spectra of 4{He}+ 6 He and 6{He} + ^{10} Be breakup fragments are reconstructed by means of the CHIMERA 4π detector to investigate the presence of excited states of projectile nuclei characterized by cluster structure. In the first case, we suggest the presence of a new state in ^{10} Be at 13.5MeV. A non-vanishing yield corresponding to 20.6MeV excitation energy of ^{16} C was observed in the 6{He} + ^{10} Be cluster decay channel. To improve the results of the present analysis, a new experiment has been performed recently, taking advantage of the coupling of CHIMERA and FARCOS. In the paper we describe the data reduction process of the new experiment together with preliminary results.

  6. Structure and gene cluster of the O-antigen of Escherichia coli O54.

    Science.gov (United States)

    Naumenko, Olesya I; Guo, Xi; Senchenkova, Sof'ya N; Geng, Peng; Perepelov, Andrei V; Shashkov, Alexander S; Liu, Bin; Knirel, Yuriy A

    2018-06-15

    Mild acid hydrolysis of the lipopolysaccharide of Escherichia coli O54 afforded an O-polysaccharide, which was studied by sugar analysis, solvolysis with anhydrous trifluoroacetic acid, and 1 H and 13 C NMR spectroscopy. Solvolysis cleaved predominantly the linkage of β-d-Ribf and, to a lesser extent, that of β-d-GlcpNAc, whereas the other linkages, including the linkage of α-l-Rhap, were stable under selected conditions (40 °C, 5 h). The following structure of the O-polysaccharide was established: →4)-α-d-GalpA-(1 → 2)-α-l-Rhap-(1 → 2)-β-d-Ribf-(1 → 4)-β-d-Galp-(1 → 3)-β-d-GlcpNAc-(1→ The O-antigen gene cluster of E. coli O54 was analyzed and found to be consistent in general with the O-polysaccharide structure established but there were two exceptions: i) in the cluster, there were genes for phosphoserine phosphatase and serine transferase, which have no apparent role in the O-polysaccharide synthesis, and ii) no ribofuranosyltransferase gene was present in the cluster. Both uncommon features are shared by some other enteric bacteria. Copyright © 2018 Elsevier Ltd. All rights reserved.

  7. Properties of ammonium ion-water clusters: analyses of structure evolution, noncovalent interactions, and temperature and humidity effects.

    Science.gov (United States)

    Pei, Shi-Tu; Jiang, Shuai; Liu, Yi-Rong; Huang, Teng; Xu, Kang-Ming; Wen, Hui; Zhu, Yu-Peng; Huang, Wei

    2015-03-26

    Although ammonium ion-water clusters are abundant in the biosphere, some information regarding these clusters, such as their growth route, the influence of temperature and humidity, and the concentrations of various hydrated clusters, is lacking. In this study, theoretical calculations are performed on ammonium ion-water clusters. These theoretical calculations are focused on determining the following characteristics: (1) the pattern of cluster growth; (2) the percentages of clusters of the same size at different temperatures and humidities; (3) the distributions of different isomers for the same size clusters at different temperatures; (4) the relative strengths of the noncovalent interactions for clusters of different sizes. The results suggest that the dipole moment may be very significant for the ammonium ion-water system, and some new stable isomers were found. The nucleation of ammonium ions and water molecules is favorable at low temperatures; thus, the clusters observed at high altitudes might not be present at low altitudes. High humidity can contribute to the formation of large ammonium ion-water clusters, whereas the formation of small clusters may be favorable under low-humidity conditions. The potential energy surfaces (PES) of these different sized clusters are complicated and differ according to the distribution of isomers at different temperatures. Some similar structures are observed between NH4(+)(H2O)n and M(H2O)n (where M represents an alkali metal ion or water molecule); when n = 8, the clusters begin to form the closed-cage geometry. As the cluster size increases, these interactions become progressively weaker. The successive binding energy at the DF-MP2-F12/VDZ-F12 level is better than that at the PW91PW91/6-311++G(3df, 3pd) level and is consistent with the experimentally determined values.

  8. Structural dynamics of N-ethylpropionamide clusters examined by nonlinear infrared spectroscopy

    International Nuclear Information System (INIS)

    Wang, Jianping; Yang, Fan; Zhao, Juan; Shi, Jipei

    2015-01-01

    In this work, the structural dynamics of N-ethylpropionamide (NEPA), a model molecule of β-peptides, in four typical solvents (DMSO, CH 3 CN, CHCl 3 , and CCl 4 ), were examined using the N—H stretching vibration (or the amide-A mode) as a structural probe. Steady-state and transient infrared spectroscopic methods in combination with quantum chemical computations and molecular dynamics simulations were used. It was found that in these solvents, NEPA exists in different aggregation forms, including monomer, dimer, and oligomers. Hydrogen-bonding interaction and local-solvent environment both affect the amide-A absorption profile and its vibrational relaxation dynamics and also affect the structural dynamics of NEPA. In particular, a correlation between the red-shifted frequency for the NEPA monomer from nonpolar to polar solvent and the vibrational excitation relaxation rate of the N—H stretching mode was observed

  9. The HST/ACS Coma Cluster Survey - VII. Structure and assembly of massive galaxies in the centre of the Coma cluster

    NARCIS (Netherlands)

    Weinzirl, Tim; Jogee, Shardha; Neistein, Eyal; Khochfar, Sadegh; Kormendy, John; Marinova, Irina; Hoyos, Carlos; Balcells, Marc; den Brok, Mark; Hammer, Derek; Peletier, Reynier F.; Kleijn, Gijs Verdoes; Carter, David; Goudfrooij, Paul; Lucey, John R.; Mobasher, Bahram; Trentham, Neil; Erwin, Peter; Puzia, Thomas

    2014-01-01

    We constrain the assembly history of galaxies in the projected central 0.5 Mpc of the Coma cluster by performing structural decomposition on 69 massive (M⋆ ≥ 109 M⊙) galaxies using high-resolution F814W images from the Hubble Space Telescope (HST) Treasury Survey of Coma. Each galaxy is modelled

  10. Gd-doped GaN studied with element specificity: Very small polarization of Ga, paramagnetism of Gd and the formation of magnetic clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ney, A., E-mail: ney@maglomat.d [Fachbereich Physik and Center for Nanointegration Duisburg-Essen (CeNIDE), Universitaet Duisburg-Essen, Lotharstr. 1, D-47057 Duisburg (Germany); Kammermeier, T.; Ollefs, K.; Ney, V.; Ye, S. [Fachbereich Physik and Center for Nanointegration Duisburg-Essen (CeNIDE), Universitaet Duisburg-Essen, Lotharstr. 1, D-47057 Duisburg (Germany); Dhar, S. [Fachbereich Physik and Center for Nanointegration Duisburg-Essen (CeNIDE), Universitaet Duisburg-Essen, Lotharstr. 1, D-47057 Duisburg (Germany); Paul-Drude-Institut fuer Festkoerperelektronik, Hausvogteiplatz 5-7, D-10117 Berlin (Germany); Ploog, K.H. [Paul-Drude-Institut fuer Festkoerperelektronik, Hausvogteiplatz 5-7, D-10117 Berlin (Germany); Roever, M.; Malindretos, J.; Rizzi, A. [IV. Physikalisches Institut and Virtual Institute of Spinelectronics (VISel), Georg August Universitaet Goettingen, D-37077 Goettingen (Germany); Wilhelm, F.; Rogalev, A. [European Synchrotron Radiation Facility (ESRF), 6 Rue Jules Horowitz, BP 220, 38043 Grenoble Cedex (France)

    2010-05-15

    Element specific X-ray linear dichroism (XLD), X-ray magnetic circular dichroism (XMCD) at the Ga K- and Ga and Gd L{sub 3}-edges and magnetic resonance measurements have been carried out on Gd:GaN grown by molecular beam epitaxy with different Gd concentrations. XMCD studies at the Ga K-edge reveal only a very weak magnetic polarization, which is too small to account for the colossal moments reported before by SQUID. In the dilute limit we can show by XLD that the majority of the Gd dopant atoms go to substitutional Ga sites. XMCD studies demonstrate that the Gd sublattice behaves paramagnetic which is in contrast to integral SQUID measurements. The absence of ferromagnetic order at room temperature is corroborated by magnetic resonance studies. First signatures of phase separation are visible. At higher Gd concentrations phase separation is found by XLD. In such samples ferromagnetic-like order is consistently found by SQUID, XMCD and magnetic resonance which is characteristic for a blocked superparamagnetic ensemble. In turn, phase separated ferromagnetic Gd/GdN clusters cannot account for magnetic order observed at and above 300 K by SQUID.

  11. Single crystal polarized neutron diffraction study of the magnetic structure of HoFeO3.

    Science.gov (United States)

    Chatterji, T; Stunault, A; Brown, P J

    2017-09-27

    Polarised neutron diffraction measurements have been made on HoFeO 3 single crystals magnetised in both the [0 0 1] and [1 0 0] directions (Pbnm setting). The polarisation dependencies of Bragg reflection intensities were measured both with a high field of [Formula: see text] T parallel to [0 0 1] at [Formula: see text] K and with the lower field [Formula: see text] T parallel to [1 0 0] at [Formula: see text] K. A Fourier projection of magnetization induced parallel to [0 0 1], made using the hk0 reflections measured in 9 T, indicates that almost all of it is due to alignment of Ho moments. Further analysis of the asymmetries of general reflections in these data showed that although, at 70 K, 9 T applied parallel to [0 0 1] hardly perturbs the antiferromagnetic order of the Fe sublattices, it induces significant antiferromagnetic order of the Ho sublattices in the [Formula: see text] plane, with the antiferromagnetic components of moment having the same order of magnitude as the induced ferromagnetic ones. Strong intensity asymmetries measured in the low temperature [Formula: see text] structure with a lower field, 0.5 T [Formula: see text] [1 0 0] allowed the variation of the ordered components of the Ho and Fe moments to be followed. Their absolute orientations, in the [Formula: see text] domain stabilised by the field were determined relative to the distorted perovskite structure. This relationship fixes the sign of the Dzyalshinski-Moriya (D-M) interaction which leads to the weak ferromagnetism. Our results indicate that the combination of strong y-axis anisotropy of the Ho moments and Ho-Fe exchange interactions breaks the centrosymmetry of the structure and could lead to ferroelectric polarization.

  12. Development of a Genetic Algorithm to Automate Clustering of a Dependency Structure Matrix

    Science.gov (United States)

    Rogers, James L.; Korte, John J.; Bilardo, Vincent J.

    2006-01-01

    Much technology assessment and organization design data exists in Microsoft Excel spreadsheets. Tools are needed to put this data into a form that can be used by design managers to make design decisions. One need is to cluster data that is highly coupled. Tools such as the Dependency Structure Matrix (DSM) and a Genetic Algorithm (GA) can be of great benefit. However, no tool currently combines the DSM and a GA to solve the clustering problem. This paper describes a new software tool that interfaces a GA written as an Excel macro with a DSM in spreadsheet format. The results of several test cases are included to demonstrate how well this new tool works.

  13. Role of the cluster structure of {sup 7}Li in the dynamics of fragment capture

    Energy Technology Data Exchange (ETDEWEB)

    Shrivastava, A., E-mail: aradhana@barc.gov.in [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Navin, A. [GANIL, CEA/DSM - CNRS/IN2P3, Bd Henri Becquerel, BP 55027, F-14076 Caen Cedex 5 (France); Diaz-Torres, A. [ECT, Villa Tambosi, I-38123 Villazzano, Trento (Italy); Nanal, V. [DNAP, Tata Institute of Fundamental Research, Mumbai 400005 (India); Ramachandran, K. [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Rejmund, M. [GANIL, CEA/DSM - CNRS/IN2P3, Bd Henri Becquerel, BP 55027, F-14076 Caen Cedex 5 (France); Bhattacharyya, S. [Variable Energy Cyclotron Centre, 1/AF Bidhan Nagar, Kolkata 700064 (India); Chatterjee, A.; Kailas, S. [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Lemasson, A. [GANIL, CEA/DSM - CNRS/IN2P3, Bd Henri Becquerel, BP 55027, F-14076 Caen Cedex 5 (France); Palit, R. [DNAP, Tata Institute of Fundamental Research, Mumbai 400005 (India); Parkar, V.V. [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Pillay, R.G. [DNAP, Tata Institute of Fundamental Research, Mumbai 400005 (India); Rout, P.C. [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Sawant, Y. [DNAP, Tata Institute of Fundamental Research, Mumbai 400005 (India)

    2013-01-08

    Exclusive measurements of prompt {gamma}-rays from the heavy-residues with various light charged particles in the {sup 7}Li + {sup 198}Pt system, at an energy near the Coulomb barrier (E/V{sub b}{approx}1.6) are reported. Recent dynamic classical trajectory calculations, constrained by the measured fusion, {alpha}- and t-capture cross-sections have been used to explain the excitation energy dependence of the residue cross-sections. These calculations distinctly illustrate a two-step process, breakup followed by fusion, in case of the capture of t and {alpha} clusters; whereas for {sup 6}He+p and {sup 5}He+d configurations, massive transfer is inferred to be the dominant mechanism. The present work clearly demonstrates the role played by the cluster structures of {sup 7}Li in understanding the reaction dynamics at energies around the Coulomb barrier.

  14. Surface self-diffusion of adatom on Pt cluster with truncated octahedron structure

    International Nuclear Information System (INIS)

    Yang Jianyu; Hu Wangyu; Chen Shuguang

    2010-01-01

    Surface diffusion of single Pt adatom on Pt cluster with truncated octahedron structure is investigated through a combination of molecular dynamics and nudged elastic band method. Using an embedded atom method to describe the atomic interactions, the minimum energy paths are determined and the energy barriers for adatom diffusion across and along step are evaluated. The diffusion of adatom crossing step edge between {111} and {100} facets has a surprisingly low barrier of 0.03 eV, which is 0.12 eV lower than the barrier for adatom diffusion from {111} to neighboring {111} facet. Owing to the small barrier of adatom diffusion across the step edge between {111} and {100} facets, the diffusion of adatom along the step edge cannot occur. The molecular dynamics simulations at low temperatures also support these results. Our results show that mass transport will prefer step with {100} microfacet and the Pt clusters can have only {111} facets in epitaxial growth.

  15. Structure and binding of molecular clusters of trivalent metal halides in an ionic model

    International Nuclear Information System (INIS)

    Akdeniz, Z.; Pastore, G.; Tosi, M.P.

    1997-10-01

    A model of ionic interactions first proposed for the molecular monomers of alkaline earth dihalides (G. Galli and M. P. Tosi, N. Ciemento D 4,413 (1984)) is used in a systematic study of the structure and binding of monomeric and dimeric units of Al, Fe ad Ga chlorides, bromides and iodides. Ionized states obtained by stripping or adding a halogen ion are considered in addition to neutral states. The main motivation for this work comes from recent studies of liquid structure in several of these systems by neutron and X-ray diffraction and Raman scattering. Main attention is consequently given in the present calculations to (i) bond lengths and bond angles in isolated clusters as precursors of local structures in melts, and (ii) stability of local structures against fluctuations into ionized states. The results are discussed in comparison with the available experimental data as well as with the results from Hartree-Fock and density functional calculations. (author)

  16. Structural, electronic, and magnetic properties of 3D metal trioxide and tetraoxide superhalogen cluster-doped monolayer BN

    International Nuclear Information System (INIS)

    Meng, Jingjing; Li, Dan; Niu, Yuan; Zhao, Hongmin; Liang, Chunjun; He, Zhiqun

    2016-01-01

    The structural, electronic, and magnetic properties of monolayer BN doped with 3D metal trioxide and tetraoxide superhalogen clusters are investigated using first-principle calculations. TMO_3_(_4_)-doped monolayer BN exhibits a low negative formation energy, whereas TM atoms embedded in monolayer BN show a high positive formation energy. TMO_3_(_4_) clusters are embedded more easily in monolayer BN than TM atoms. Compared with TMO_3-doped structures, TMO_4-doped structures have a higher structural stability because of their higher binding energies. Given their low negative formation energies, TMO_4-doped structures are more favored for specific applications than TMO_3-doped structures and TM atom-doped structures. Large magnetic moments per supercell and significant ferromagnetic couplings between a TM atom and neighboring B and N atoms on the BN layer were observed in all TMO_4-doped structures, except for TiO_4-doped structures. - Highlights: • TMO_3_(_4_) superhalogen clusters incorporated into monolayer BN were investigated. • TMO_3_(_4_) clusters are embedded more easily in monolayer BN than TM atoms. • TMO_4-doped structures are more favored for specific applications. • Large magnetic moments were observed in TMO_4-doped structures. • The band gap was sensitively dependent on the doped clusters.

  17. Capillary Structured Suspensions from in Situ Hydrophobized Calcium Carbonate Particles Suspended in a Polar Liquid Media

    NARCIS (Netherlands)

    Dunstan, Timothy S.; Das, Anupam A.K.; Starck, Pierre; Stoyanov, Simeon D.; Paunov, Vesselin N.

    2018-01-01

    We demonstrate that capillary suspensions can be formed from hydrophilic calcium carbonate particles suspended in a polar continuous media and connected by capillary bridges formed of minute amounts of an immiscible secondary liquid phase. This was achieved in two different polar continuous phases,

  18. Diagnostics of the Raman spectral structure of the stretching vibrations of water by means of polarization CARS

    International Nuclear Information System (INIS)

    Bunkin, A.F.; Maltsev, D.V.; Surskii, K.O.; Shapiro, Y.G.; Chernov, V.G.

    1988-01-01

    A method is proposed for decomposing into components by computer the partially resolved polarization CARS spectra of the ν OH Raman band of stretching vibrations of liquid water under various experimental conditions. The spectroscopic parameters of the ν OH band of the components at water temperatures of 5 degree C and 20 degree C are given. It is shown that single-mode-continuum models and mixed models of the structure of liquid water (in the 5--60 degree C range) contradict the results of experiments on polarization CARS

  19. Isolated electrostatic structures observed throughout the Cluster orbit: relationship to magnetic field strength

    Directory of Open Access Journals (Sweden)

    J. S. Pickett

    2004-07-01

    Full Text Available Isolated electrostatic structures are observed throughout much of the 4RE by 19.6RE Cluster orbit. These structures are observed in the Wideband plasma wave instrument's waveform data as bipolar pulses (one positive and one negative peak in the electric field amplitude and tripolar pulses (two positive and one negative peak, or vice versa. These structures are observed at all of the boundary layers, in the solar wind and magnetosheath, and along auroral field lines at 4.5-6.5RE. Using the Wideband waveform data from the various Cluster spacecraft we have carried out a survey of the amplitudes and time durations of these structures and how these quantities vary with the local magnetic field strength. Such a survey has not been carried out before, and it reveals certain characteristics of solitary structures in a finite magnetic field, a topic still inadequately addressed by theories. We find that there is a broad range of electric field amplitudes at any specific magnetic field strength, and there is a general trend for the electric field amplitudes to increase as the strength of the magnetic field increases over a range of 5 to 500nT. We provide a possible explanation for this trend that relates to the structures being Bernstein-Greene-Kruskal mode solitary waves. There is no corresponding dependence of the duration of the structures on the magnetic field strength, although a plot of these two quantities reveals the unexpected result that with the exception of the magnetosheath, all of the time durations for all of the other regions are comparable, whereas the magnetosheath time durations clearly are in a different category of much smaller time duration. We speculate that this implies that the structures are much smaller in size. The distinctly different pulse durations for the magnetosheath pulses indicate the possibility that the pulses are generated by a mechanism which is different from the mechanism operating in other regions.

  20. A DFT study on the structures and electronic states of zinc cluster Znn (n = 2-32)

    International Nuclear Information System (INIS)

    Iokibe, Kei; Tachikawa, Hiroto; Azumi, Kazuhisa

    2007-01-01

    Ab-initio and density functional theory (DFT) calculations have been carried out for zinc clusters Zn n (n = 2-32, n is the number of atoms to form a cluster) to elucidate the structure and electronic charge states of the clusters and the mechanism of clustering. The binding energies of Zn atoms were negligibly small at n = 2-3, whereas the energy increased significantly at n = 4 (the first transition). The second transition occurred at n = 8-16. In the larger clusters (n = 16-32), the binding energy increased slightly with increasing cluster size (n). The cluster size dependence of the binding energy and bond length between zinc atoms agreed well with that of the natural population of electrons in the 4p orbital of the zinc atom. In the larger clusters (n > 20), it was found that the zinc atoms in the surface region of the cluster have a positive charge, whereas those in the interior region have a negative charge with a large population in the 4p orbital. The formation mechanism of zinc clusters was discussed on the basis of the theoretical results

  1. Infrared spectroscopic studies on the cluster size dependence of charge carrier structure in nitrous oxide cluster anions

    International Nuclear Information System (INIS)

    Thompson, Michael C.; Weber, J. Mathias

    2016-01-01

    We report infrared photodissociation spectra of nitrous oxide cluster anions of the form (N 2 O) n O − (n = 1–12) and (N 2 O) n − (n = 7–15) in the region 800–1600 cm −1 . The charge carriers in these ions are NNO 2 − and O − for (N 2 O) n O − clusters with a solvation induced core ion switch, and N 2 O − for (N 2 O) n − clusters. The N–N and N–O stretching vibrations of N 2 O − (solvated by N 2 O) are reported for the first time, and they are found at (1595 ± 3) cm −1 and (894 ± 5) cm −1 , respectively. We interpret our infrared spectra by comparison with the existing photoelectron spectroscopy data and with computational data in the framework of density functional theory.

  2. Formation of laser-induced periodic surface structures (LIPSS) on tool steel by multiple picosecond laser pulses of different polarizations

    Energy Technology Data Exchange (ETDEWEB)

    Gregorčič, Peter, E-mail: peter.gregorcic@fs.uni-lj.si [Faculty of Mechanical Engineering, University of Ljubljana, Aškerčeva 6, 1000 Ljubljana (Slovenia); Sedlaček, Marko; Podgornik, Bojan [Institute of Metals and Technology, Lepi pot 11, 1000 Ljubljana (Slovenia); Reif, Jürgen [Brandenburgische Technische Universitaet – BTU Cottbus-Senftenberg, Platz der Deutschen Einheit 1, 03046 Cottbus (Germany)

    2016-11-30

    Highlights: • Low number of differently polarized ps laser pulses is superimposed on tool steel. • Last pulses determine the ripples orientation for single spot and coherent traces. • Previously formed structures are overridden by later incident pulses. • Ripples contrast depends on total exposure, independent on pulses’ polarization. • Weak role of pre-formed structures makes interference scenarios questionable. - Abstract: Laser-induced periodic surface structures (LIPSS) are produced on cold work tool steel by irradiation with a low number of picosecond laser pulses. As expected, the ripples, with a period of about 90% of the laser wavelength, are oriented perpendicular to the laser polarization. Subsequent irradiation with the polarization rotated by 45° or 90° results in a corresponding rotation of the ripples. This is visible already with the first pulse and becomes almost complete – erasing the previous orientation – after as few as three pulses. The phenomenon is not only observed for single-spot irradiation but also for writing long coherent traces. The experimental results strongly defy the role of surface plasmon-polaritons as the predominant key to LIPSS formation.

  3. Many-body effects on the structures and stability of Ba{sup 2+}Xe{sub n} (n = 1–39, 54) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Abdessalem, Kawther, E-mail: kawtherabdessalem@yahoo.fr; Habli, Héla; Ghalla, Houcine [Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, Université de Monastir, Avenue de l’Environnement, 5019 Monastir (Tunisia); Yaghmour, Saud Jamil [Physics Department, Faculty of Science, King Abdulaziz University, Jeddah (Saudi Arabia); Calvo, Florent [University of Grenoble Alpes, LIPHY, F-38000 Grenoble, France and CNRS, LIPHY, F-38000 Grenoble (France); Oujia, Brahim [Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, Université de Monastir, Avenue de l’Environnement, 5019 Monastir (Tunisia); Physics Department, Faculty of Science, King Abdulaziz University, Jeddah (Saudi Arabia)

    2014-10-21

    The structures and relative stabilities of mixed Ba{sup 2+}Xe{sub n} (n = 1–39, 54) clusters have been theoretically studied using basin-hopping global optimization. Analytical potential energy surfaces were constructed from ab initio or experimental data, assuming either purely additive interactions or including many-body polarization effects and the mutual contribution of self-consistent induced dipoles. For both models the stable structures are characterized by the barium cation being coated by a shell of xenon atoms, as expected from simple energetic arguments. Icosahedral packing is dominantly found, the exceptional stability of the icosahedral motif at n = 12 being further manifested at the size n = 32 where the basic icosahedron is surrounded by a dodecahedral cage, and at n = 54 where the transition to multilayer Mackay icosahedra has occurred. Interactions between induced dipoles generally tend to decrease the Xe-Xe binding, leading to different solvation patterns at small sizes but also favoring polyicosahedral growth. Besides attenuating relative energetic stability, many-body effects affect the structures by expanding the clusters by a few percents and allowing them to deform more.

  4. Detailed Structure of the Outer Disk Around HD 169142 with Polarized Light in H-band

    Science.gov (United States)

    Momose, Munetake; Morita, Ayaka; Fukagawa, Misato; Muto, Takayuki; Takeuchi, Taku; Hashimoto, Jun; Honda, Mitsuhiko; Kudo, Tomoyuki; Okamoto, Yoshiko K.; Kanagawa, Kazuhiro D.; hide

    2015-01-01

    Coronagraphic imagery of the circumstellar disk around HD 169142 in H-band polarized intensity (PI) with Subaru/HiCIAO is presented. The emission scattered by dust particles at the disk surface in 0.''2=r=1.''2, or 29=r=174 AU, is successfully detected. The azimuthally-averaged radial profile of the PI shows a double power-law distribution, in which the PIs in r = 29-52 AU and r = 81.2-145 AU respectively show r-3-dependence. These two power-law regions are connected smoothly with a transition zone (TZ), exhibiting an apparent gap in r = 40-70 AU. The PI in the inner power-law region shows a deep minimum whose location seems to coincide with the point source at lambda = 7 mm. This can be regarded as another sign of a protoplanet in TZ. The observed radial profile of the PI is reproduced by a minimally flaring disk with an irregular surface density distribution or with an irregular temperature distribution or with the combination of both. The depletion factor of surface density in the inner power-law region (r <50 AU) is derived to be =0.16 from a simple model calculation. The obtained PI image also shows small scale asymmetries in the outer power-law region. Possible origins for these asymmetries include corrugation of the scattering surface in the outer region, and shadowing effect by a puffed up structure in the inner power-law region.

  5. Structural polarity and dynamics of male germline stem cells in the milkweed bug (Oncopeltus fasciatus).

    Science.gov (United States)

    Schmidt, Esther D; Dorn, August

    2004-11-01

    The male germline stem cells (GSCs) of the milkweed bug present an extraordinary structural polarity that is, to our knowledge, unequalled by any other type of stem cells. They consist of a perikaryon and numerous projections arising from the cell pole directed toward the apical cells, the proposed niche of the GSCs. The projections can traverse a considerable distance until their terminals touch the apical cells. From hatching until death, the GSC projections undergo conspicuous changes, the sequence of which has been deduced from observations of all developmental stages. Projection formation starts from lobular cell protrusions showing trabecular ingrowths of the cell membrane. Finger-like projections result from a process of growth and "carving out". The newly formed projections contain mostly only free ribosomes other than a few mitochondria. A stereotyped degradation process commences in the projection terminals: profiles of circular, often concentric, cisternae of rough endoplasmic reticulum appear and turn into myelin bodies, whereas mitochondria become more numerous. The cytoplasm vesiculates, lysosomal bodies appear, and mitochondria become swollen. At the same time, the projection terminals are segregated by transverse ingrowths of the cell membrane. Finally, autophagic vacuoles and myelin bodies fill the segregated terminals, which then rupture. Simultaneously, new projections seem to sprout from the perikaryon of the GSCs. These dynamics, which are not synchronized among the GSCs, indicate that a novel type of signal exchange and transduction between the stem cells and their niche is involved in the regulation of asymmetric versus symmetric division of GSCs.

  6. The collagen structure of bovine intervertebral disc studied using polarization-sensitive optical coherence tomography

    Energy Technology Data Exchange (ETDEWEB)

    Matcher, Stephen J; Winlove, C Peter; Gangnus, Sergei V [Present address: JSC ' Saratovneftegeophysics' , Saratov (Russian Federation)

    2004-04-07

    Polarization-sensitive optical coherence tomography (PS-OCT) is used to measure the birefringence properties of bovine intervertebral disc and equine flexor tendon. For equine tendon the birefringence {delta}n is (6.0 {+-} 0.2) x 10{sup -3} at a wavelength of 1.3 {mu}m. This is somewhat larger than the values reported for bovine tendon. The surface region of the annulus fibrosus of a freshly excised intact bovine intervertebral disc displays an identical value of birefringence, {delta}n = (6.0 {+-} 0.6) x 10{sup -3} at 1.3 {mu}m. The nucleus pulposus does not display birefringence, the measured apparent value of {delta}n = (0.39 {+-} 0.01) x 10{sup -3} being indistinguishable from the effects of depolarization due to multiple scattering. A clear difference is found between the depth-resolved retardance of equine tendon and that of bovine intervertebral disc. This apparently relates to the lamellar structure of the latter tissue, in which the collagen fibre orientation alternates between successive lamellae. A semi-empirical model based on Jones calculus shows that the measurements are in reasonable agreement with previous optical and x-ray data. These results imply that PS-OCT could be a useful tool to study collagen organization within the intervertebral disc in vitro and possibly in vivo and its variation with applied load and disease.

  7. The collagen structure of bovine intervertebral disc studied using polarization-sensitive optical coherence tomography

    International Nuclear Information System (INIS)

    Matcher, Stephen J; Winlove, C Peter; Gangnus, Sergei V

    2004-01-01

    Polarization-sensitive optical coherence tomography (PS-OCT) is used to measure the birefringence properties of bovine intervertebral disc and equine flexor tendon. For equine tendon the birefringence Δn is (6.0 ± 0.2) x 10 -3 at a wavelength of 1.3 μm. This is somewhat larger than the values reported for bovine tendon. The surface region of the annulus fibrosus of a freshly excised intact bovine intervertebral disc displays an identical value of birefringence, Δn = (6.0 ± 0.6) x 10 -3 at 1.3 μm. The nucleus pulposus does not display birefringence, the measured apparent value of Δn = (0.39 ± 0.01) x 10 -3 being indistinguishable from the effects of depolarization due to multiple scattering. A clear difference is found between the depth-resolved retardance of equine tendon and that of bovine intervertebral disc. This apparently relates to the lamellar structure of the latter tissue, in which the collagen fibre orientation alternates between successive lamellae. A semi-empirical model based on Jones calculus shows that the measurements are in reasonable agreement with previous optical and x-ray data. These results imply that PS-OCT could be a useful tool to study collagen organization within the intervertebral disc in vitro and possibly in vivo and its variation with applied load and disease

  8. Thin film epitaxy and structure property correlations for non-polar ZnO films

    International Nuclear Information System (INIS)

    Pant, P.; Budai, J.D.; Aggarwal, R.; Narayan, Roger J.; Narayan, J.

    2009-01-01

    Heteroepitaxial growth and strain relaxation were investigated in non-polar a-plane (1 1 -2 0)ZnO films grown on r-plane (1 0 -1 2)sapphire substrates in the temperature range 200-700 deg. C by pulsed laser deposition. The lattice misfit in the plane of the film for this orientation varied from -1.26% in [0 0 0 1] to -18.52% in the [-1 1 0 0] direction. The alignment of (1 1 -2 0)ZnO planes parallel to (1 0 -1 2)sapphire planes was confirmed by X-ray diffraction θ-2θ scans over the entire temperature range. X-ray φ-scans revealed the epitaxial relationship:[0 0 0 1]ZnO-parallel [-1 1 0 1]sap; [-1 1 0 0]ZnO-parallel [-1 -1 2 0]sap. Depending on the growth temperature, variations in the structural, optical and electrical properties were observed in the grown films. Room temperature photoluminescence for films grown at 700 deg. C shows a strong band-edge emission. The ratio of the band-edge emission to green band emission is 135:1, indicating reduced defects and excellent optical quality of the films. The resistivity data for the films grown at 700 deg. C shows semiconducting behavior with room temperature resistivity of 2.2 x 10 -3 Ω-cm.

  9. Self-consistent electronic structure of spin-polarized dilute magnetic semiconductor quantum wells

    International Nuclear Information System (INIS)

    Hong, S. P.; Yi, K. S.; Quinn, J. J.

    2000-01-01

    The electronic properties of spin-symmetry-broken dilute magnetic semiconductor quantum wells are investigated self-consistently at zero temperature. The spin-split subband structure and carrier concentration of modulation-doped quantum wells are examined in the presence of a strong magnetic field. The effects of exchange and correlations of electrons are included in a local-spin-density-functional approximation. We demonstrate that exchange correlation of electrons decreases the spin-split subband energy but enhances the carrier density in a spin-polarized quantum well. We also observe that as the magnetic field increases, the concentration of spin-down (majority) electrons increases but that of spin-up (minority) electrons decreases. The effect of orbital quantization on the in-plane motion of electrons is also examined and shows a sawtoothlike variation in subband electron concentrations as the magnetic-field intensity increases. The latter variation is attributed to the presence of ionized donors acting as the electron reservoir, which is partially responsible for the formation of the integer quantum Hall plateaus. (c) 2000 The American Physical Society

  10. GEMINI/GeMS Observations Unveil the Structure of the Heavily Obscured Globular Cluster Liller 1.

    Science.gov (United States)

    Saracino, S.; Dalessandro, E.; Ferraro, F. R.; Lanzoni, B.; Geisler, D.; Mauro, F.; Villanova, S.; Moni Bidin, C.; Miocchi, P.; Massari, D.

    2015-06-01

    By exploiting the exceptional high-resolution capabilities of the near-IR camera GSAOI combined with the Gemini Multi-Conjugate Adaptive System at the GEMINI South Telescope, we investigated the structural and physical properties of the heavily obscured globular cluster Liller 1 in the Galactic bulge. We have obtained the deepest and most accurate color-magnitude diagram published so far for this cluster, reaching {{K}s}˜ 19 (below the main-sequence turnoff level). We used these data to redetermine the center of gravity of the system, finding that it is located about 2.″2 southeast from the literature value. We also built new star density and surface brightness profiles for the cluster and rederived its main structural and physical parameters (scale radii, concentration parameter, central mass density, total mass). We find that Liller 1 is significantly less concentrated (concentration parameter c=1.74) and less extended (tidal radius {{r}t}=298\\prime\\prime and core radius {{r}c}=5\\buildrel{\\prime\\prime}\\over{.} 39) than previously thought. By using these newly determined structural parameters, we estimated the mass of Liller 1 to be {{M}tot}=2.3+0.3-0.1× {{10}6} {{M}⊙ } ({{M}tot}=1.5+0.2-0.1× {{10}6} {{M}⊙ } for a Kroupa initial mass function), which is comparable to that of the most massive clusters in the Galaxy (ω Centari and Terzan 5). Also, Liller 1 has the second-highest collision rate (after Terzan 5) among all star clusters in the Galaxy, thus confirming that it is an ideal environment for the formation of collisional objects (such as millisecond pulsars). Based on observations obtained at the Gemini Observatory, which is operated by the Association of Universities for Research in Astronomy, Inc., under a cooperative agreement with the NSF on behalf of the Gemini partnership: the National Science Foundation (United States), the National Research Council (Canada), CONICYT (Chile), the Australian Research Council (Australia), Ministério da

  11. A study of the internal spin structure of the proton through polarized deep inelastic muon-proton scattering

    International Nuclear Information System (INIS)

    Piegaia, R.N.

    1988-01-01

    This thesis presents a study of the internal spin structure of the proton through the measurement performed by the European Muon Collaboration, EMC, at the European Center for Nuclear Research, CERN, of the spin asymmetry in the deep-inelastic scattering of longitudinally polarized muons by longitudinally polarized protons. The data obtained considerably extend the kinematic range covered by a previous lower-energy polarized electron-proton scattering experiment. Although the results were found to be in agreement in the region of overlap, the study of the low x range (0.01 1 p was computed and found to be in disagreement with the Ellis-Jaffe sum rule. The result seems to indicate that only a small fraction of the proton spin originates from the spins of the quarks

  12. Structural and electronic properties of V{sub 2}B{sub n} (n = 1–10) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Li-Nan; Jia, Jianfeng, E-mail: jiajf@dns.sxnu.edu.cn; Wu, Hai-Shun, E-mail: wuhs@mail.sxnu.edu.cn

    2015-09-28

    Highlights: • Ground state isomers of V{sub 2}B{sub n} clusters are presented. • The growth pattern of V{sub 2}B{sub n} clusters is discussed. • V{sub 2}B{sub 6} is found to be the magically stable cluster. • The different ground state structure of V{sub 2}B{sub n} from that of Ta{sub 2}B{sub n} is caused by the small atomic radius of V atom. - Abstract: Inspired by the discovery of a series of Ta{sub 2}B{sub n} clusters, the geometric structures, stabilities, and electronic properties of V{sub 2}B{sub n} clusters up to n = 10 have been systematically investigated based on the density-functional B3LYP method and the CCSD(T) method. Among the small size clusters, the V{sub 2}B{sub 5} cluster was observed to have different geometric motif than Sc{sub 2}B{sub 5}, Ti{sub 2}B{sub 5} and Ta{sub 2}B{sub 5}. For V{sub 2}B{sub n} clusters with an n ⩾ 6, the bipyramidal structure is energetically favored, as for Sc{sub 2}B{sub n} and Ti{sub 2}B{sub n}. The second-order difference of energies, binding energies, dissociation energies, vertical ionization potentials, vertical electron affinities and chemical hardness of the V{sub 2}B{sub n} clusters were calculated and analyzed. The V{sub 2}B{sub 6} cluster was determined to be stable thermodynamically and might be observed in a future experiment. To understand the stability of the V{sub 2}B{sub 6} cluster, a detailed inspection of its occupied valence orbitals was performed.

  13. Measurement of the Spin Structure Function of the Neutron G1(N) from Deep Inelastic Scattering of Polarized Electrons from Polarized Neutrons in He-3

    Energy Technology Data Exchange (ETDEWEB)

    Dunn, J

    2004-01-06

    Polarized electrons of energies 19.42, 22.67, and 25.5 GeV were scattered off a polarized {sup 3}He target at SLAC's End Station A to measure the spin asymmetry of the neutron. From this asymmetry, the spin dependent structure function g{sub 1}{sup n}(x) was determined over a range in x from 0.03 to 0.6 with an average Q{sup 2} of 2 (GeV/C){sup 2}. The value of the integral of g{sub 1}{sup n} over x is {integral}g{sub 1}{sup n}(x)dx = -0.036 {+-} 0.009. The results were interpreted in the frame work of the Quark Parton Model (QPM) and used to test the Ellis-Jaffe and Bjorken sum rules. The value of the integral is 2.6 standard deviations from the Ellis-Jaffe prediction while the Bjorken sum rule was found to be in agreement with this data and proton data from SMC and E-143.

  14. Temperature dependence measurements and structural characterization of trimethyl ammonium ionic liquids with a highly polar solvent.

    Science.gov (United States)

    Attri, Pankaj; Venkatesu, Pannuru; Hofman, T

    2011-08-25

    We report the synthesis and characterization of a series of an ammonium ionic liquids (ILs) containing acetate, dihydrogen phosphate, and hydrogen sulfate anions with a common cation. To characterize the thermophysical properties of these newly synthesized ILs with the highly polar solvent N,N-dimethylformamide (DMF), precise measurements such as densities (ρ) and ultrasonic sound velocities (u) over the whole composition range have been performed at atmospheric pressure and over wide temperature ranges (25-50 °C). The excess molar volume (V(E)) and the deviation in isentropic compressibilities (Δκ(s)) were predicted using these temperature dependence properties as a function of the concentration of ILs. The Redlich-Kister polynomial was used to correlate the results. The ILs investigated in the present study included trimethylammonium acetate [(CH(3))(3)NH][CH(3)COO] (TMAA), trimethylammonium dihydrogen phosphate [(CH(3))(3)NH][H(2)PO(4)] (TMAP), and trimethylammonium hydrogen sulfate [(CH(3))(3)NH][HSO(4)] (TMAS). The intermolecular interactions and structural effects were analyzed on the basis of the measured and the derived properties. In addition, the hydrogen bonding between ILs and DMF has been demonstrated using semiempirical calculations with help of Hyperchem 7. A qualitative analysis of the results is discussed in terms of the ion-dipole, ion-pair interactions, and hydrogen bonding between ILs and DMF molecules and their structural factors. The influence of the anion of the protic IL, namely, acetate (CH(3)COO), dihydrogen phosphate (H(2)PO(4)), and hydrogen sulfate (HSO(4)), on the thermophysical properties is also provided. © 2011 American Chemical Society

  15. Cluster Headache

    OpenAIRE

    Pearce, Iris

    1985-01-01

    Cluster headache is the most severe primary headache with recurrent pain attacks described as worse than giving birth. The aim of this paper was to make an overview of current knowledge on cluster headache with a focus on pathophysiology and treatment. This paper presents hypotheses of cluster headache pathophysiology, current treatment options and possible future therapy approaches. For years, the hypothalamus was regarded as the key structure in cluster headache, but is now thought to be pa...

  16. Factor Structure of the PTSD Checklist for DSM-5: Relationships Among Symptom Clusters, Anger, and Impulsivity.

    Science.gov (United States)

    Armour, Cherie; Contractor, Ateka; Shea, Tracie; Elhai, Jon D; Pietrzak, Robert H

    2016-02-01

    Scarce data are available regarding the dimensional structure of Diagnostic and Statistical Manual of Mental Disorders, 5th Edition (DSM-5) posttraumatic stress disorder (PTSD) symptoms and how factors relate to external constructs. We evaluated six competing models of DSM-5 PTSD symptoms, including Anhedonia, Externalizing Behaviors, and Hybrid models, using confirmatory factor analyses in a sample of 412 trauma-exposed college students. We then examined whether PTSD symptom clusters were differentially related to measures of anger and impulsivity using Wald chi-square tests. The seven-factor Hybrid model was deemed optimal compared with the alternatives. All symptom clusters were associated with anger; the strongest association was between externalizing behaviors and anger (r = 0.54). All symptom clusters, except re-experiencing and avoidance, were associated with impulsivity, with the strongest association between externalizing behaviors and impulsivity (r = 0.49). A seven-factor Hybrid model provides superior fit to DSM-5 PTSD symptom data, with the externalizing behaviors factor being most strongly related to anger and impulsivity.

  17. Proper Motions and Structural Parameters of the Galactic Globular Cluster M71

    Energy Technology Data Exchange (ETDEWEB)

    Cadelano, M.; Dalessandro, E.; Ferraro, F. R.; Miocchi, P.; Lanzoni, B.; Pallanca, C. [Dipartimento di Fisica e Astronomia, Università di Bologna, Viale Berti Pichat 6/2, I-40127 Bologna (Italy); Massari, D. [INAF—Osservatorio Astronomico di Bologna, Via Ranzani 1, I-40127 Bologna (Italy)

    2017-02-20

    By exploiting two ACS/ HST data sets separated by a temporal baseline of ∼7 years, we have determined the relative stellar proper motions (PMs; providing membership) and the absolute PM of the Galactic globular cluster M71. The absolute PM has been used to reconstruct the cluster orbit within a Galactic, three-component, axisymmetric potential. M71 turns out to be in a low-latitude disk-like orbit inside the Galactic disk, further supporting the scenario in which it lost a significant fraction of its initial mass. Since large differential reddening is known to affect this system, we took advantage of near-infrared, ground-based observations to re-determine the cluster center and density profile from direct star counts. The new structural parameters turn out to be significantly different from the ones quoted in the literature. In particular, M71 has a core and a half-mass radii almost 50% larger than previously thought. Finally, we estimate that the initial mass of M71 was likely one order of magnitude larger than its current value, thus helping to solve the discrepancy with the observed number of X-ray sources.

  18. Identification of alterations associated with age in the clustering structure of functional brain networks.

    Science.gov (United States)

    Guzman, Grover E C; Sato, Joao R; Vidal, Maciel C; Fujita, Andre

    2018-01-01

    Initial studies using resting-state functional magnetic resonance imaging on the trajectories of the brain network from childhood to adulthood found evidence of functional integration and segregation over time. The comprehension of how healthy individuals' functional integration and segregation occur is crucial to enhance our understanding of possible deviations that may lead to brain disorders. Recent approaches have focused on the framework wherein the functional brain network is organized into spatially distributed modules that have been associated with specific cognitive functions. Here, we tested the hypothesis that the clustering structure of brain networks evolves during development. To address this hypothesis, we defined a measure of how well a brain region is clustered (network fitness index), and developed a method to evaluate its association with age. Then, we applied this method to a functional magnetic resonance imaging data set composed of 397 males under 31 years of age collected as part of the Autism Brain Imaging Data Exchange Consortium. As results, we identified two brain regions for which the clustering change over time, namely, the left middle temporal gyrus and the left putamen. Since the network fitness index is associated with both integration and segregation, our finding suggests that the identified brain region plays a role in the development of brain systems.

  19. Optical polarization position angle versus radio structure axis in Seyfert galaxies

    Energy Technology Data Exchange (ETDEWEB)

    Antonucci, R R.J. [National Radio Astronomy Observatory, Charlottesville, VA (USA)

    1983-05-12

    The hypothesis that there are two polarization classes of Seyfert galaxies, analogous to the perpendicular and parallel radio galaxy groups, is investigated by examining optical polarimetry data. In the sample considered it is shown that all the Seyfert 1 galaxies have roughly parallel polarization while all the Seyfert 2 galaxies have roughly perpendicular polarizations. These alignment effects can be interpreted as being due to thin and thick scattering disks, respectively, surrounding the continuum sources. This would represent a fundamental difference between the two types of Seyfert galaxies.

  20. Polarized Raman study on the lattice structure of BiFeO3 films prepared by pulsed laser deposition

    KAUST Repository

    Yang, Yang

    2014-11-01

    Polarized Raman spectroscopy was used to study the lattice structure of BiFeO3 films on different substrates prepared by pulsed laser deposition. Interestingly, the Raman spectra of BiFeO3 films exhibit distinct polarization dependences. The symmetries of the fundamental Raman modes in 50-700 cm-1 were identified based on group theory. The symmetries of the high order Raman modes in 900-1500 cm-1 of BiFeO3 are determined for the first time, which can provide strong clarifications to the symmetry of the fundamental peaks in 400-700 cm-1 in return. Moreover, the lattice structures of BiFeO3 films are identified consequently on the basis of Raman spectroscopy. BiFeO3 films on SrRuO3 coated SrTiO3 (0 0 1) substrate, CaRuO3 coated SrTiO3 (0 0 1) substrate and tin-doped indium oxide substrate are found to be in the rhombohedral structure, while BiFeO3 film on SrRuO3 coated Nb: SrTiO3 (0 0 1) substrate is in the monoclinic structure. Our results suggest that polarized Raman spectroscopy would be a feasible tool to study the lattice structure of BiFeO3 films.

  1. Formation Mechanism and Binding Energy for Body-Centred Regular Icosahedral Structure of Li13 Cluster

    International Nuclear Information System (INIS)

    Liu Weina; Li Ping; Gou Qingquan; Zhao Yanping

    2008-01-01

    The formation mechanism for the body-centred regular icosahedral structure of Li 13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li 13 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of -96.951 39 a.u. at R = 5.46a 0 . When R approaches to infinity, the total energy of thirteen lithium atoms has the value of -96.564 38 a.u. So the binding energy of Li 13 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Li 13 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li 2 , 0.494 eV for Li 3 , 0.7878 eV for Li 4 , 0.632 eV for Li 5 , and 0.674 eV for Li 7 calculated by us previously. This means that the Li 13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy

  2. In-situ small/wide-angle neutron scattering studies of the cluster structure in polyelectrolyte membrane for fuel cells

    International Nuclear Information System (INIS)

    Nakano, Tomohiro; Kaneko, Michiyo; Otomo, Toshiya; Kamiyama, Takashi; Sugiyama, Masaaki; Fukunaga, Toshiharu; Kanno, Ryoji; Yamamoto, Satoru; Hyodo, Shiaki

    2007-01-01

    Proton conductivity of Nafion membrane is varied by humidity and it has been thought to be affected by the cluster structure of the membrane. We applied Small-Angle Scattering technique under humidity-controlled atmosphere with X-ray (SAXS) and neutron (SANS) to clarify the relationship between the cluster structure and molecular structure in two types of Nafion membrane, N115 and NE151F, which have different equivalent weight (EW). The proton conductivity of N115 is higher than that of NE151F. By these two measurements, three different sized periodic structures were observed in the Nafion membrane. Contrast variation method (D/H=60/40, 75/25, 80/20, 90/10) was also applied in SANS experiments and it was suggested that two of three peaks are originated from two different sizes of water clusters. A distinguishing peak at q=0.2[A -1 ], which shifts to lower q region by humidity increase, was reproduced by a simulation of Dissipative Particle Dynamics (DPD): the shifts of the peak was interpreted as the swelling of cluster structure. The size of the cluster calculated from the peak position is positively correlated with the proton conductivity. Finally, the effect of EW on the proton conductivity of Nafion membrane was briefly discussed from the point of its cluster structure. (author)

  3. Structure and Magnetic Properties of a Dodecanuclear Twisted-Ring Iron(III) Cluster.

    Science.gov (United States)

    Caneschi, Andrea; Cornia, Andrea; Fabretti, Antonio C; Gatteschi, Dante

    1999-05-03

    An unprecedented nonplanar structure characterizes the complex [Fe(OCH 3 ) 2 (dbm)] 12 (on the left in the picture), which contains the largest cyclic ferric cluster yet reported with chemically equivalent bridging units. It is made up of twelve high-spin, antiferromagnetically coupled iron(III) centers and neatly reacts with Na I or Li I templates in organic solution to give hexairon(III) coronates (right). Fe=•, O=○, NaI or LiI=• Hdbm=dibenzoylmethane. © 1999 WILEY-VCH Verlag GmbH, Weinheim, Fed. Rep. of Germany.

  4. Structural oxidation state studies of the manganese cluster in the oxygen evolving complex of photosystem II

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Wenchuan [Univ. of California, Berkeley, CA (United States)

    1994-11-01

    X-ray absorption spectroscopy (XAS) was performed on Photosystem II (PSII)-enriched membranes prepared from spinach to explore: (1) the correlation between structure and magnetic spin state of the Mn cluster in the oxygen evolving complex (OEC) in the S2 state; and (2) the oxidation state changes of the Mn cluster in the flash-induced S-states. The structure of the Mn cluster in the S2 state with the g~4 electron paramagnetic resonance (EPR) signal (S2-g4 state) was compared with that in the S2 state with multiline signal (S2-MLS state) and the S1 state. The S2-g4 state has a higher XAS inflection point energy than that of the S1 state, indicating the oxidation of Mn in the advance from the S1 to the S2-g4 state. Differences in the edge shape and in the extended X-ray absorption fine structure (EXAFS) show that the structure of the Mn cluster in the S2-g4 state is different from that in the S2-MLS or the S1 state. In the S2-g4 state, the second shell of backscatterers from the Mn absorber contains two Mn-Mn distances of 2.73 Å and 2.85 Å. Very little distance disorder exists in the second shell of the S1 or S2-MLS states. The third shell of the S2-g4 state at about 3.3 Å also contains increased heterogeneity relative to that of the S2-MLS or the S1 state. Various S-states were prepared at room-temperature by saturating, single-turnover flashes. The flash-dependent oscillation in the amplitude of the MLS was used to characterize the S-state composition and to construct "pure" S-state Mn K-edge spectra. The edge position shifts to higher energy by 1.8 eV upon the S1 → S2 transition.

  5. Cluster management.

    Science.gov (United States)

    Katz, R

    1992-11-01

    Cluster management is a management model that fosters decentralization of management, develops leadership potential of staff, and creates ownership of unit-based goals. Unlike shared governance models, there is no formal structure created by committees and it is less threatening for managers. There are two parts to the cluster management model. One is the formation of cluster groups, consisting of all staff and facilitated by a cluster leader. The cluster groups function for communication and problem-solving. The second part of the cluster management model is the creation of task forces. These task forces are designed to work on short-term goals, usually in response to solving one of the unit's goals. Sometimes the task forces are used for quality improvement or system problems. Clusters are groups of not more than five or six staff members, facilitated by a cluster leader. A cluster is made up of individuals who work the same shift. For example, people with job titles who work days would be in a cluster. There would be registered nurses, licensed practical nurses, nursing assistants, and unit clerks in the cluster. The cluster leader is chosen by the manager based on certain criteria and is trained for this specialized role. The concept of cluster management, criteria for choosing leaders, training for leaders, using cluster groups to solve quality improvement issues, and the learning process necessary for manager support are described.

  6. Structural, electronic, and magnetic properties of Y(n)O (n=2-14) clusters: Density functional study.

    Science.gov (United States)

    Yang, Zhi; Xiong, Shi-Jie

    2008-09-28

    The geometries stability, electronic properties, and magnetism of Y(n)O clusters up to n=14 are systematically studied with density functional theory. In the lowest-energy structures of Y(n)O clusters, the equilibrium site of the oxygen atom gradually moves from an outer site of the cluster, via a surface site, and finally, to an interior site as the number of the Y atoms increases from 2 to 14. Starting from n=12, the O atom falls into the center of the cluster with the Y atoms forming the outer frame. The results show that clusters with n=2, 4, 8, and 12 are more stable than their respective neighbors, and that the total magnetic moments of Y(n)O clusters are all quite small except Y(12)O cluster. The lowest-energy structure of Y(12)O cluster is a perfect icosahedron with a large magnetic moment 6mu(B). In addition, we find that the total magnetic moments are quenched for n=2, 6, and 8 due to the closed-shell electronic configuration. The calculated ionization potentials and electron affinities are in good agreement with the experimental results, which imply that the present theoretical treatments are satisfactory.

  7. Polarization phenomena in knock-out reactions and the structure of the deuteron

    International Nuclear Information System (INIS)

    Kolybasov, V.M.

    1996-01-01

    Basic picture is given for polarization phenomena in quasi-free processes. It can be used as simple and universal starting point for polarization investigations. The generalization of Treiman-Yang test serves for the identification of the reaction mechanism. The expressions for above-mentioned characteristics show the way to obtain new information on D-wave deuteron function and thereby to refine tensor terms of N N-potential [ru

  8. Application of digital image processing methods on the cluster structure at the wall of a circulating fluidized bed

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hai-guang; Zhao, Zeng-wu; Li, Bao-wei; Wu, Wen-fei [Inner Mongolia Univ. of Science and Technology, Baotou (China). School of Environment and Energy

    2013-07-01

    This paper describes experiments to investigate the cluster structure of gas-particle flow at the wall region of a circulating fluidized bed (CFB). The setup is in a cold scale-model circulating fluidized bed with a riser that has a 0.30 m 0.28 m cross-section and is 2.9 m tall. A video camera was utilized to visualize the cluster structure through a transparent Plexiglas wall. An image processing system was used to analyze images, which were obtained under different superficial gas velocities and solid circulating rates. The results show that distinctly different cluster structures exist in the different operating conditions, which the number, shape and size of the clusters are affected by main air flow.

  9. Polar cap electric field structures with a northward interplanetary magnetic field

    International Nuclear Information System (INIS)

    Burke, W.J.; Kelley, M.C.; Sagalyn, R.C.; Smiddy, M.; Lai, S.T.

    1979-01-01

    Polar cap electric fields patterns are presented from times when the S3-2 Satellite was near the dawn-dusk meridian and IMF data were available. With B/sub z/> or =0.7γ, two characteristic types of electric field patterns were measured in the polar cap. In the sunlit polar cap the convection pattern usually consisted of four cells. Two of the cells were confined to the polar cap with sunward convection in the central portion of the cap. The other pair of cells were marked by anti-sunward flow along the flanks of the polar cap and by sunward flow in the auroral oval. These observations are interpreted in terms of a model for magnetic merging at the poleward wall of the dayside polar cusp. The sunward flow in the auroral zone is not predicted by the magnetic model and may be due to a viscous interaction between the solar wind and and magnetosphere. The second type, which was observed in some of the summer hemisphere passes and all of the winter ones, was characterized by an electric field pattern which was very turbulent, and may be related to inhomogeneous merging

  10. Resonance-inclined optical nuclear spin polarization of liquids in diamond structures

    Science.gov (United States)

    Chen, Q.; Schwarz, I.; Jelezko, F.; Retzker, A.; Plenio, M. B.

    2016-02-01

    Dynamic nuclear polarization (DNP) of molecules in a solution at room temperature has the potential to revolutionize nuclear magnetic resonance spectroscopy and imaging. The prevalent methods for achieving DNP in solutions are typically most effective in the regime of small interaction correlation times between the electron and nuclear spins, limiting the size of accessible molecules. To solve this limitation, we design a mechanism for DNP in the liquid phase that is applicable for large interaction correlation times. Importantly, while this mechanism makes use of a resonance condition similar to solid-state DNP, the polarization transfer is robust to a relatively large detuning from the resonance due to molecular motion. We combine this scheme with optically polarized nitrogen-vacancy (NV) center spins in nanodiamonds to design a setup that employs optical pumping and is therefore not limited by room temperature electron thermal polarization. We illustrate numerically the effectiveness of the model in a flow cell containing nanodiamonds immobilized in a hydrogel, polarizing flowing water molecules 4700-fold above thermal polarization in a magnetic field of 0.35 T, in volumes detectable by current NMR scanners.

  11. Structural stabilities and electronic properties of Mg28-nAln clusters: A first-principles study

    Directory of Open Access Journals (Sweden)

    Bao-Juan Lu

    2017-09-01

    Full Text Available In this paper, we have constructed the alloy configurations of Mg28-nAln by replacing atoms at various possible positions, starting from the stable structures of Mg28 and Al28 clusters. According to the symmetry of the cluster structure, the isomers of these initial structures have been screened with the congruence check, which would reduce computational hours and improve efficiency. Using the first-principles method, the structural evolution, mixing behavior and electronic properties of Mg28-nAln clusters are investigated for all compositions. We conclude that Al atoms prefer to reside in the central positions of Mg−Al clusters and Mg atoms tend to occupy the peripheral location. The negative mixing enthalpies imply the stabilities of these Mg-Al clusters and thus possible applications in catalysis and hydrogen storage materials. Among Mg28-nAln clusters, Mg24Al4, Mg21Al7, Mg14Al14, Mg26Al2 and Mg27Al1 present relatively high thermodynamic stabilities, and the electronic properties of these stable structures are discussed with the charge distributions around the Fermi level.

  12. Large-Scale Structure and Dynamics of the Sub-Auroral Polarization Stream (SAPS)

    Science.gov (United States)

    Baker, J. B. H.; Nishitani, N.; Kunduri, B.; Ruohoniemi, J. M.; Sazykin, S. Y.

    2017-12-01

    The Sub-Auroral Polarization Stream (SAPS) is a narrow channel of high-speed westward ionospheric convection which appears equatorward of the duskside auroral oval during geomagnetically active periods. SAPS is generally thought to occur when the partial ring current intensifies and enhanced region-2 field-aligned currents (FACs) are forced to close across the low conductance region of the mid-latitude ionospheric trough. However, recent studies have suggested SAPS can also occur during non-storm periods, perhaps associated with substorm activity. In this study, we used measurements from mid-latitude SuperDARN radars to examine the large-scale structure and dynamics of SAPS during several geomagnetically active days. Linear correlation analysis applied across all events suggests intensifications of the partial ring current (ASYM-H index) and auroral activity (AL index) are both important driving influences for controlling the SAPS speed. Specifically, SAPS flows increase, on average, by 20-40 m/s per 10 nT of ASYM-H and 10-30 m/s per 100 nT of AL. These dependencies tend to be stronger during the storm recovery phase. There is also a strong local time dependence such that the strength of SAPS flows decrease by 70-80 m/s for each hour of local time moving from dusk to midnight. By contrast, the evidence for direct solar wind control of SAPS speed is much less consistent, with some storms showing strong correlations with the interplanetary electric field components and/or solar wind dynamic pressure, while others do not. These results are discussed in the context of recent simulation results from the Rice Convection Model (RCM).

  13. Novel wideband microwave polarization network using a fully-reconfigurable photonic waveguide interleaver with a two-ring resonator-assisted asymmetric Mach-Zehnder structure.

    Science.gov (United States)

    Zhuang, Leimeng; Beeker, Willem; Leinse, Arne; Heideman, René; van Dijk, Paulus; Roeloffzen, Chris

    2013-02-11

    We propose and demonstrate a novel wideband microwave photonic polarization network for dual linear-polarized antennas. The polarization network is based on a waveguide-implemented fully-reconfigurable optical interleaver using a two-ring resonator-assisted asymmetric Mach-Zehnder structure. For microwave photonic signal processing, this structure is able to serve as a wideband 2 × 2 RF coupler with reconfigurable complex coefficients, and therefore can be used as a polarization network for wideband antennas. Such a device can equip the antennas with not only the polarization rotation capability for linear-polarization signals but also the capability to operate with and tune between two opposite circular polarizations. Operating together with a particular modulation scheme, the device is also able to serve for simultaneous feeding of dual-polarization signals. These photonic-implemented RF functionalities can be applied to wideband antenna systems to perform agile polarization manipulations and tracking operations. An example of such a interleaver has been realized in TriPleX waveguide technology, which was designed with a free spectral range of 20 GHz and a mask footprint of smaller than 1 × 1 cm. Using the realized device, the reconfigurable complex coefficients of the polarization network were demonstrated with a continuous bandwidth from 2 to 8 GHz and an in-band phase ripple of smaller than 5 degree. The waveguide structure of the device allows it to be further integrated with other functional building blocks of a photonic integrated circuit to realize on-chip, complex microwave photonic processors. Of particular interest, it can be included in an optical beamformer for phased array antennas, so that simultaneous wideband beam and polarization trackings can be achieved photonically. To our knowledge, this is the first-time on-chip demonstration of an integrated microwave photonic polarization network for dual linear-polarized antennas.

  14. Clustered atom-replaced structure in single-crystal-like metal oxide

    Science.gov (United States)

    Araki, Takeshi; Hayashi, Mariko; Ishii, Hirotaka; Yokoe, Daisaku; Yoshida, Ryuji; Kato, Takeharu; Nishijima, Gen; Matsumoto, Akiyoshi

    2018-06-01

    By means of metal organic deposition using trifluoroacetates (TFA-MOD), we replaced and localized two or more atoms in a single-crystalline structure having almost perfect orientation. Thus, we created a new functional structure, namely, clustered atom-replaced structure (CARS), having single-crystal-like metal oxide. We replaced metals in the oxide with Sm and Lu and localized them. Energy dispersive x-ray spectroscopy results, where the Sm signal increases with the Lu signal in the single-crystalline structure, confirm evidence of CARS. We also form other CARS with three additional metals, including Pr. The valence number of Pr might change from 3+ to approximately 4+, thereby reducing the Pr–Ba distance. We directly observed the structure by a high-angle annular dark-field image, which provided further evidence of CARS. The key to establishing CARS is an equilibrium chemical reaction and a combination of additional larger and smaller unit cells to matrix cells. We made a new functional metal oxide with CARS and expect to realize CARS in other metal oxide structures in the future by using the above-mentioned process.

  15. The Centaurus cluster of galaxies. II. The bimodal-velocity structure

    International Nuclear Information System (INIS)

    Lucey, J.R.; Currie, M.J.; Dickens, R.J.

    1985-09-01

    This is the second paper in a series that describes an extensive study of the Centaurus cluster of galaxies. The paper concerns the bimodal velocity distribution of the galaxies in the cluster. The likely location of the two main cluster components is discussed. The data strongly favours the hypothesis that the two components lie within the same cluster. (UK)

  16. Crystal structures and luminescence of two cadmium-carboxylate cluster-based compounds with mixed ligands

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Hui-Fang; Lei, Qian; Wang, Yu-Ling; Yin, Shun-Gao; Liu, Qing-Yan [College of Chemistry and Chemical Engineering and Key Lab. of Functional Small Organic Molecule of Ministry of Education, Jiangxi Normal Univ., Nanchang (China)

    2017-04-04

    Reactions of Cd(NO{sub 3}){sub 2}.4H{sub 2}O with 2-quinolinecarboxylic acid (H-QLC) in the presence of 1,4-benzenedicarboxylic acid (H{sub 2}-BDC) or 1,3,5-benzenetricarboxylic acid (H-BTC) in DMF/H{sub 2}O solvent afforded two compounds, namely, [Cd(QLC)(BDC){sub 1/2}(H{sub 2}O)]{sub n} (1) and [Cd(QLC)(BTC){sub 1/3}]{sub n} (2). Both compounds are two-dimensional (2D) frameworks but feature different cadmium-carboxylate clusters as a result of the presence of the polycarboxylate ligands with different geometries and coordination preference. The dinuclear Cd{sub 2}(QLC){sub 2} units in 1 are bridged by the pairs of bridging water ligands to give a one-dimensional (1D) chain, which is further linked by the second ligand of BDC{sup 2-} to form a 2D structure. Compound 2 is constructed from unique hexanuclear macrometallacyclic Cd{sub 6}(QLC){sub 6} clusters, which are linked by the surrounding BTC{sup 3-} ligands to generate a 2D structure. Photoluminescence studies showed both compounds exhibit ligand-centered luminescent emissions with emission maxima at 405 and 401 nm, respectively. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Crystal structure of the FeS cluster-containing nucleotide excision repair helicase XPD.

    Directory of Open Access Journals (Sweden)

    Stefanie C Wolski

    2008-06-01

    Full Text Available DNA damage recognition by the nucleotide excision repair pathway requires an initial step identifying helical distortions in the DNA and a proofreading step verifying the presence of a lesion. This proofreading step is accomplished in eukaryotes by the TFIIH complex. The critical damage recognition component of TFIIH is the XPD protein, a DNA helicase that unwinds DNA and identifies the damage. Here, we describe the crystal structure of an archaeal XPD protein with high sequence identity to the human XPD protein that reveals how the structural helicase framework is combined with additional elements for strand separation and DNA scanning. Two RecA-like helicase domains are complemented by a 4Fe4S cluster domain, which has been implicated in damage recognition, and an alpha-helical domain. The first helicase domain together with the helical and 4Fe4S-cluster-containing domains form a central hole with a diameter sufficient in size to allow passage of a single stranded DNA. Based on our results, we suggest a model of how DNA is bound to the XPD protein, and can rationalize several of the mutations in the human XPD gene that lead to one of three severe diseases, xeroderma pigmentosum, Cockayne syndrome, and trichothiodystrophy.

  18. 2nd International Symposium "Atomic Cluster Collisions : Structure and Dynamics from the Nuclear to the Biological Scale"

    CERN Document Server

    Solov'yov, Andrey; ISACC 2007; Latest advances in atomic cluster collisions

    2008-01-01

    This book presents a 'snapshot' of the most recent and significant advances in the field of cluster physics. It is a comprehensive review based on contributions by the participants of the 2nd International Symposium on Atomic Cluster Collisions (ISACC 2007) held in July 19-23, 2007 at GSI, Darmstadt, Germany. The purpose of the Symposium is to promote the growth and exchange of scientific information on the structure and properties of nuclear, atomic, molecular, biological and complex cluster systems studied by means of photonic, electronic, heavy particle and atomic collisions. Particular attention is devoted to dynamic phenomena, many-body effects taking place in cluster systems of a different nature - these include problems of fusion and fission, fragmentation, collective electron excitations, phase transitions, etc.Both the experimental and theoretical aspects of cluster physics, uniquely placed between nuclear physics on the one hand and atomic, molecular and solid state physics on the other, are discuss...

  19. Structural calculations and experimental detection of small Ga mS n clusters using time-of-flight mass spectrometry

    Science.gov (United States)

    BelBruno, J. J.; Sanville, E.; Burnin, A.; Muhangi, A. K.; Malyutin, A.

    2009-08-01

    Ga mS n clusters were generated by laser ablation of a solid sample of Ga 2S 3. The resulting molecules were analyzed in a time-of-flight mass spectrometer. In addition to atomic species, the spectra exhibited evidence for the existence of GaS3+, GaS4+, GaS5+, and GaS6+ clusters. The potential neutral and cationic structures of the observed Ga mS n clusters were computationally investigated using a density-functional approach. Reference is made to the kinetic pathways required for production of clusters from the starting point of the stoichiometric molecule or molecular ion. Cluster atomization enthalpies are compared with bulk values from the literature.

  20. Consumers' Kansei Needs Clustering Method for Product Emotional Design Based on Numerical Design Structure Matrix and Genetic Algorithms.

    Science.gov (United States)

    Yang, Yan-Pu; Chen, Deng-Kai; Gu, Rong; Gu, Yu-Feng; Yu, Sui-Huai

    2016-01-01

    Consumers' Kansei needs reflect their perception about a product and always consist of a large number of adjectives. Reducing the dimension complexity of these needs to extract primary words not only enables the target product to be explicitly positioned, but also provides a convenient design basis for designers engaging in design work. Accordingly, this study employs a numerical design structure matrix (NDSM) by parameterizing a conventional DSM and integrating genetic algorithms to find optimum Kansei clusters. A four-point scale method is applied to assign link weights of every two Kansei adjectives as values of cells when constructing an NDSM. Genetic algorithms are used to cluster the Kansei NDSM and find optimum clusters. Furthermore, the process of the proposed method is presented. The details of the proposed approach are illustrated using an example of electronic scooter for Kansei needs clustering. The case study reveals that the proposed method is promising for clustering Kansei needs adjectives in product emotional design.