WorldWideScience

Sample records for cluster electronic origin

  1. Cluster PEACE observations of electrons of spacecraft origin

    Directory of Open Access Journals (Sweden)

    S. Szita

    2001-09-01

    Full Text Available The two PEACE (Plasma Electron And Current Experiment sensors on board each Cluster spacecraft sample the electron velocity distribution across the full 4 solid angle and the energy range 0.7 eV to 26 keV with a time resolution of 4 s. We present high energy and angular resolution 3D observations of electrons of spacecraft origin in the various environments encountered by the Cluster constellation, including a lunar eclipse interval where the spacecraft potential was reduced but remained positive, and periods of ASPOC (Active Spacecraft POtential Control operation which reduced the spacecraft potential. We demonstrate how the spacecraft potential may be found from a gradient change in the PEACE low energy spectrum, and show how the observed spacecraft electrons are confined by the spacecraft potential. We identify an intense component of the spacecraft electrons with energies equivalent to the spacecraft potential, the arrival direction of which is seen to change when ASPOC is switched on. Another spacecraft electron component, observed in the sunward direction, is reduced in the eclipse but unaffected by ASPOC, and we believe this component is produced in the analyser by solar UV. We find that PEACE anodes with a look direction along the spacecraft surfaces are more susceptible to spacecraft electron contamination than those which look perpendicular to the surface, which justifies the decision to mount PEACE with its field-of-view radially outward rather than tangentially.Key words. Magnetosheric physics (general or miscellaneous Space plasma physics (spacecraft sheaths, wakes, charging

  2. Two distinct energetic electron populations of different origin in the Earth's magnetotail: a Cluster case study

    Directory of Open Access Journals (Sweden)

    I. I. Vogiatzis

    2006-08-01

    Full Text Available Energetic electrons (E≥30 keV travelling along and perpendicular to the magnetic field lines have been observed in the magnetotail at L~17:00 and 22:00 MLT during the recovery phase of a storm-time substorm on 7 October 2002. Three-dimensional electron distributions of the full unit sphere obtained from the IES/RAPID sensor system demonstrated a rather complicated and random behavior of the energetic electrons. Occasionally these electrons were appearing to travel parallel, perpendicular, or in both directions, relative to the magnetic field direction, forming in this way bi-directional, perpendicular-peaked, and mixed distributions. The electron enhancements occurred while the Cluster spacecraft were on closed field lines in the central plasma sheet approaching the neutral sheet from the northern tail lobe. Magnetic field and energetic particle measurements have been used from geosynchronous and Cluster satellites, in order to describe the general context of the event and then give a possible interpretation regarding the occurrence of the electron anisotropies observed by the IES/RAPID spectrometer on board Cluster. According to geosynchronous measurements an electron dispersionless ejection is very well correlated with a dipolar re-configuration of the magnetic field. The latter fact supports the idea that electrons and, in general, particle ejections at geosynchronous altitude are directly related to electric fields arising from field dipolarization caused by current disruption. Also, having as a main objective the understanding of the way 3-D electron distributions are formed, we have analyzed electron energy spectra along and perpendicular to the magnetic field direction, demonstrating the fact that the electron population consists of two distinct components acting independently and in a random manner relative to each other. This leads to the conclusion that these two electron populations along and perpendicular to the field are

  3. Electron: Cluster interactions

    International Nuclear Information System (INIS)

    Scheidemann, A.A.; Knight, W.D.

    1994-02-01

    Beam depletion spectroscopy has been used to measure absolute total inelastic electron-sodium cluster collision cross sections in the energy range from E ∼ 0.1 to E ∼ 6 eV. The investigation focused on the closed shell clusters Na 8 , Na 20 , Na 40 . The measured cross sections show an increase for the lowest collision energies where electron attachment is the primary scattering channel. The electron attachment cross section can be understood in terms of Langevin scattering, connecting this measurement with the polarizability of the cluster. For energies above the dissociation energy the measured electron-cluster cross section is energy independent, thus defining an electron-cluster interaction range. This interaction range increases with the cluster size

  4. On origin of stellar clusters

    International Nuclear Information System (INIS)

    Tovmasyan, G.M.

    1977-01-01

    The ratios of the gas component of the mass of young stellar clusters to their stellar mass are considered. They change by more than four orders from one cluster to another. The results are in direct contradiction with the hypothesis of formation of cluster stars from a preliminarily existing gas cloud by its condensation, and they favour the Ambartsumian hypothesis of the joint origin of stars and gas clouds from superdense protostellar matter

  5. Electron localization in water clusters

    International Nuclear Information System (INIS)

    Landman, U.; Barnett, R.N.; Cleveland, C.L.; Jortner, J.

    1987-01-01

    Electron attachment to water clusters was explored by the quantum path integral molecular dynamics method, demonstrating that the energetically favored localization mode involves a surface state of the excess electron, rather than the precursor of the hydrated electron. The cluster size dependence, the energetics and the charge distribution of these novel electron-cluster surface states are explored. 20 refs., 2 figs., 1 tab

  6. 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.)

  7. Electronic and atomic impacts on large clusters

    International Nuclear Information System (INIS)

    Gspann, J.

    1982-01-01

    Describing first the generation and properties of molecular beams of large Van der Waals clusters such as speed distribution, cluster size distribution, and internal temperature of the clusters, the review then features the results of electronic impacts on large clusters: metastable electronic cluster excitations, ejection of positive cluster ions of less than 100 atoms from much larger parent clusters, and ionization of the large clusters. Atomic impacts at thermal energies are treated with respect to the scattering cross section of the clusters, their drag coefficient in free molecular flow, and the peculiarities of impacts on helium clusters of either isotope. (Auth.)

  8. Electronic Computer Originated Mail Service

    Science.gov (United States)

    Seto, Takao

    Electronic mail originated by computer is exactly a new communication media which is a product of combining traditional mailing with electrical communication. Experimental service of this type of mailing started in June 10, 1985 at Ministry of Posts and Telecommunications. Its location in various communication media, its comparison with facsimile type electronic mailing, and status quo of electronic mailing in foreign countries are described. Then, this mailing is briefed centering around the system organization and the services. Additional services to be executed in near future are also mentioned.

  9. Electron scattering on metal clusters and fullerenes

    International Nuclear Information System (INIS)

    Solov'yov, A.V.

    2001-01-01

    This paper gives a survey of physical phenomena manifesting themselves in electron scattering on atomic clusters. The main emphasis is made on electron scattering on fullerenes and metal clusters, however some results are applicable to other types of clusters as well. This work is addressed to theoretical aspects of electron-cluster scattering, however some experimental results are also discussed. It is demonstrated that the electron diffraction plays important role in the formation of both elastic and inelastic electron scattering cross sections. It is elucidated the essential role of the multipole surface and volume plasmon excitations in the formation of electron energy loss spectra on clusters (differential and total, above and below ionization potential) as well as the total inelastic scattering cross sections. Particular attention is paid to the elucidation of the role of the polarization interaction in low energy electron-cluster collisions. This problem is considered for electron attachment to metallic clusters and the plasmon enhanced photon emission. Finally, mechanisms of electron excitation widths formation and relaxation of electron excitations in metal clusters and fullerenes are discussed. (authors)

  10. Strontium clusters: electronic and geometry shell effects

    DEFF Research Database (Denmark)

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

    2008-01-01

    charged strontium clusters consisting of up to 14 atoms, average bonding distances, electronic shell closures, binding energies per atom, and spectra of the density of electronic states (DOS). It is demonstrated that the size-evolution of structural and electronic properties of strontium clusters...... is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters. It is shown that the excessive charge essentially affects the optimized geometry...

  11. Exploring cosmic origins with CORE: Cluster science

    Science.gov (United States)

    Melin, J.-B.; Bonaldi, A.; Remazeilles, M.; Hagstotz, S.; Diego, J. M.; Hernández-Monteagudo, C.; Génova-Santos, R. T.; Luzzi, G.; Martins, C. J. A. P.; Grandis, S.; Mohr, J. J.; Bartlett, J. G.; Delabrouille, J.; Ferraro, S.; Tramonte, D.; Rubiño-Martín, J. A.; Macìas-Pérez, J. F.; Achúcarro, A.; Ade, P.; Allison, R.; Ashdown, M.; Ballardini, M.; Banday, A. J.; Banerji, R.; Bartolo, N.; Basak, S.; Basu, K.; Battye, R. A.; Baumann, D.; Bersanelli, M.; Bonato, M.; Borrill, J.; Bouchet, F.; Boulanger, F.; Brinckmann, T.; Bucher, M.; Burigana, C.; Buzzelli, A.; Cai, Z.-Y.; Calvo, M.; Carvalho, C. S.; Castellano, M. G.; Challinor, A.; Chluba, J.; Clesse, S.; Colafrancesco, S.; Colantoni, I.; Coppolecchia, A.; Crook, M.; D'Alessandro, G.; de Bernardis, P.; de Gasperis, G.; De Petris, M.; De Zotti, G.; Di Valentino, E.; Errard, J.; Feeney, S. M.; Fernández-Cobos, R.; Finelli, F.; Forastieri, F.; Galli, S.; Gerbino, M.; González-Nuevo, J.; Greenslade, J.; Hanany, S.; Handley, W.; Hervias-Caimapo, C.; Hills, M.; Hivon, E.; Kiiveri, K.; Kisner, T.; Kitching, T.; Kunz, M.; Kurki-Suonio, H.; Lamagna, L.; Lasenby, A.; Lattanzi, M.; Le Brun, A. M. C.; Lesgourgues, J.; Lewis, A.; Liguori, M.; Lindholm, V.; Lopez-Caniego, M.; Maffei, B.; Martinez-Gonzalez, E.; Masi, S.; Mazzotta, P.; McCarthy, D.; Melchiorri, A.; Molinari, D.; Monfardini, A.; Natoli, P.; Negrello, M.; Notari, A.; Paiella, A.; Paoletti, D.; Patanchon, G.; Piat, M.; Pisano, G.; Polastri, L.; Polenta, G.; Pollo, A.; Poulin, V.; Quartin, M.; Roman, M.; Salvati, L.; Tartari, A.; Tomasi, M.; Trappe, N.; Triqueneaux, S.; Trombetti, T.; Tucker, C.; Väliviita, J.; van de Weygaert, R.; Van Tent, B.; Vennin, V.; Vielva, P.; Vittorio, N.; Weller, J.; Young, K.; Zannoni, M.

    2018-04-01

    We examine the cosmological constraints that can be achieved with a galaxy cluster survey with the future CORE space mission. Using realistic simulations of the millimeter sky, produced with the latest version of the Planck Sky Model, we characterize the CORE cluster catalogues as a function of the main mission performance parameters. We pay particular attention to telescope size, key to improved angular resolution, and discuss the comparison and the complementarity of CORE with ambitious future ground-based CMB experiments that could be deployed in the next decade. A possible CORE mission concept with a 150 cm diameter primary mirror can detect of the order of 50,000 clusters through the thermal Sunyaev-Zeldovich effect (SZE). The total yield increases (decreases) by 25% when increasing (decreasing) the mirror diameter by 30 cm. The 150 cm telescope configuration will detect the most massive clusters (>1014 Msolar) at redshift z>1.5 over the whole sky, although the exact number above this redshift is tied to the uncertain evolution of the cluster SZE flux-mass relation; assuming self-similar evolution, CORE will detect 0~ 50 clusters at redshift z>1.5. This changes to 800 (200) when increasing (decreasing) the mirror size by 30 cm. CORE will be able to measure individual cluster halo masses through lensing of the cosmic microwave background anisotropies with a 1-σ sensitivity of 4×1014 Msolar, for a 120 cm aperture telescope, and 1014 Msolar for a 180 cm one. From the ground, we estimate that, for example, a survey with about 150,000 detectors at the focus of 350 cm telescopes observing 65% of the sky would be shallower than CORE and detect about 11,000 clusters, while a survey with the same number of detectors observing 25% of sky with a 10 m telescope is expected to be deeper and to detect about 70,000 clusters. When combined with the latter, CORE would reach a limiting mass of M500 ~ 2‑3 × 1013 Msolar and detect 220,000 clusters (5 sigma detection limit

  12. Electron impact ionization of large krypton clusters

    Institute of Scientific and Technical Information of China (English)

    Li Shao-Hui; Li Ru-Xin; Ni Guo-Quan; Xu Zhi-Zhan

    2004-01-01

    We show that the detection of ionization of very large van der Waals clusters in a pulsed jet or a beam can be realized by using a fast ion gauge. Rapid positive feedback electron impact ionization and fragmentation processes,which are initially ignited by electron impact ionization of the krypton clusters with the electron current of the ion gauge, result in the appearance of a progressional oscillation-like ion spectrum, or just of a single fast event under critical conditions. Each line in the spectrum represents a correlated explosion or avalanche ionization of the clusters.The phenomena have been analysed qualitatively along with a Rayleigh scattering experiment of the corresponding cluster jet.

  13. The Nature and Origin of UCDs in the Coma Cluster

    Science.gov (United States)

    Chiboucas, Kristin; Tully, R. Brent; Madrid, Juan; Phillipps, Steven; Carter, David; Peng, Eric

    2018-01-01

    UCDs are super massive star clusters found largely in dense regions but have also been found around individual galaxies and in smaller groups. Their origin is still under debate but currently favored scenarios include formation as giant star clusters, either as the brightest globular clusters or through mergers of super star clusters, themselves formed during major galaxy mergers, or as remnant nuclei from tidal stripping of nucleated dwarf ellipticals. Establishing the nature of these enigmatic objects has important implications for our understanding of star formation, star cluster formation, the missing satellite problem, and galaxy evolution. We are attempting to disentangle these competing formation scenarios with a large survey of UCDs in the Coma cluster. Using ACS two-passband imaging from the HST/ACS Coma Cluster Treasury Survey, we are using colors and sizes to identify the UCD cluster members. With a large size limited sample of the UCD population within the core region of the Coma cluster, we are investigating the population size, properties, and spatial distribution, and comparing that with the Coma globular cluster and nuclear star cluster populations to discriminate between the threshing and globular cluster scenarios. In previous work, we had found a possible correlation of UCD colors with host galaxy and a possible excess of UCDs around a non-central giant galaxy with an unusually large globular cluster population, both suggestive of a globular cluster origin. With a larger sample size and additional imaging fields that encompass the regions around these giant galaxies, we have found that the color correlation with host persists and the giant galaxy with unusually large globular cluster population does appear to host a large UCD population as well. We present the current status of the survey.

  14. Low-energy electron collisions with metal clusters: Electron capture and cluster fragmentation

    International Nuclear Information System (INIS)

    Kresin, V.V.; Scheidemann, A.; Knight, W.D.

    1993-01-01

    The authors have carried out the first measurement of absolute cross sections for the interaction between electrons and size-resolved free metal clusters. Integral inelastic scattering cross sections have been determined for electron-Na n cluster collisions in the energy range from 0.1 eV to 30 eV. At energies ≤1 eV, cross sections increase with decreasing impact energies, while at higher energies they remain essentially constant. The dominant processes are electron attachment in the low-energy range, and collision-induced fragmentation at higher energies. The magnitude of electron capture cross sections can be quantitatively explained by the effect of the strong polarization field induced in the cluster by the incident electron. The cross sections are very large, reaching values of hundreds of angstrom 2 ; this is due to the highly polarizable nature of metal clusters. The inelastic interaction range for fragmentation collisions is also found to considerably exceed the cluster radius, again reflecting the long-range character of electron-cluster interactions. The important role played by the polarization interaction represents a bridge between the study of collision processes and the extensive research on cluster response properties. Furthermore, insight into the mechanisms of electron scattering is important for understanding production and detection of cluster ions in mass spectrometry and related processes

  15. Nuclear clustering and the electron screening puzzle

    Science.gov (United States)

    Bertulani, C. A.; Spitaleri, C.

    2018-01-01

    Electron screening changes appreciably the magnitude of astrophysical nuclear reactions within stars. This effect is also observed in laboratory experiments on Earth, where atomic electrons are present in the nuclear targets. Theoretical models were developed over the past 30 years and experimental measurements have been carried out to study electron screening in thermonuclear reactions. None of the theoretical models were able to explain the high values of the experimentally determined screening potentials. We explore the possibility that the "electron screening puzzle" is due to nuclear clusterization and polarization e_ects in the fusion reactions. We will discuss the supporting arguments for this scenario.

  16. Electron attenuation in free, neutral ethane clusters.

    Science.gov (United States)

    Winkler, M; Myrseth, V; Harnes, J; Børve, K J

    2014-10-28

    The electron effective attenuation length (EAL) in free, neutral ethane clusters has been determined at 40 eV kinetic energy by combining carbon 1s x-ray photoelectron spectroscopy and theoretical lineshape modeling. More specifically, theory is employed to form model spectra on a grid in cluster size (N) and EAL (λ), allowing N and λ to be determined by optimizing the goodness-of-fit χ(2)(N, λ) between model and observed spectra. Experimentally, the clusters were produced in an adiabatic-expansion setup using helium as the driving gas, spanning a range of 100-600 molecules in mean cluster size. The effective attenuation length was determined to be 8.4 ± 1.9 Å, in good agreement with an independent estimate of 10 Å formed on the basis of molecular electron-scattering data and Monte Carlo simulations. The aggregation state of the clusters as well as the cluster temperature and its importance to the derived EAL value are discussed in some depth.

  17. A Data-origin Authentication Protocol Based on ONOS Cluster

    Directory of Open Access Journals (Sweden)

    Qin Hua

    2016-01-01

    Full Text Available This paper is aim to propose a data-origin authentication protocol based on ONOS cluster. ONOS is a SDN controller which can work under a distributed environment. However, the security of an ONOS cluster is seldom considered, and the communication in an ONOS cluster may suffer from lots of security threats. In this paper, we used a two-tier self-renewable hash chain for identity authentication and data-origin authentication. We analyse the security and overhead of our proposal and made a comparison with current security measure. It showed that with the help of our proposal, communication in an ONOS cluster could be protected from identity forging, replay attacks, data tampering, MITM attacks and repudiation, also the computational overhead would decrease apparently.

  18. Development of the Electron Drift Instrument (EDI) for Cluster

    Science.gov (United States)

    Quinn, Jack; Christensen, John L. (Technical Monitor)

    2001-01-01

    The Electron Drift Instrument (EDI) is a new technique for measuring electric fields in space by detecting the effect on weak beams of test electrons. This U.S. portions of the technique, flight hardware, and flight software were developed for the Cluster mission under this contract. Dr. Goetz Paschmann of the Max Planck Institute in Garching, Germany, was the Principle Investigator for Cluster EDI. Hardware for Cluster was developed in the U.S. at the University of New Hampshire, Lockheed Palo Alto Research Laboratory, and University of California, San Diego. The Cluster satellites carrying the original EDI instruments were lost in the catastrophic launch failure of first flight of the Arianne-V rocket in 1996. Following that loss, NASA and ESA approved a rebuild of the Cluster mission, for which all four satellites were successfully launched in the Summer of 2000. Limited operations of EDI were also obtained on the Equator-S satellite, which was launched in December, 1997. A satellite failure caused a loss of the Equator-S mission after only 5 months, but these operations were extremely valuable in learning about the characteristics and operations of the complex EDI instrument. The Cluster mission, satellites, and instruments underwent an extensive on-orbit commissioning phase in the Fall of 2000, carrying over through January 2001. During this period all elements of the instruments were checked and careful measurements of inter-experiments interferences were made. EDI is currently working exceptionally well in orbit. Initial results verify that all aspects of the instrument are working as planned, and returning highly valuable scientific information. The first two papers describing EDI on-orbit results have been submitted for publication in April, 2001. The principles of the EDI technique, and its implementation on Cluster are described in two papers by Paschmann et al., attached as Appendices A and B. The EDI presentation at the formal Cluster Commissioning

  19. The electron screening puzzle and nuclear clustering

    International Nuclear Information System (INIS)

    Spitaleri, C.; Bertulani, C.A.; Fortunato, L.; Vitturi, A.

    2016-01-01

    Accurate measurements of nuclear reactions of astrophysical interest within, or close to, the Gamow peak show evidence of an unexpected effect attributed to the presence of atomic electrons in the target. The experiments need to include an effective “screening” potential to explain the enhancement of the cross sections at the lowest measurable energies. Despite various theoretical studies conducted over the past 20 years and numerous experimental measurements, a theory has not yet been found that can explain the cause of the exceedingly high values of the screening potential needed to explain the data. In this letter we show that instead of an atomic physics solution of the “electron screening puzzle”, the reason for the large screening potential values is in fact due to clusterization effects in nuclear reactions, in particular for reaction involving light nuclei.

  20. The electron screening puzzle and nuclear clustering

    Energy Technology Data Exchange (ETDEWEB)

    Spitaleri, C., E-mail: spitaleri@lns.infn.it [Department of Physics and Astronomy, University of Catania, Catania (Italy); INFN-Laboratori Nazionali del Sud, Catania (Italy); Bertulani, C.A. [Department of Physics and Astronomy, Texas A& M University-Commerce, Commerce, TX 75429 (United States); Department of Physics and Astronomy, Texas A& M University, College Station, TX 77843 (United States); Fortunato, L.; Vitturi, A. [Dipartimento di Fisica e Astronomia “Galileo Galilei”, Università di Padova, via Marzolo, 8, I-35131 Padova (Italy); INFN, Sezione di Padova, via Marzolo, 8, I-35131 Padova (Italy)

    2016-04-10

    Accurate measurements of nuclear reactions of astrophysical interest within, or close to, the Gamow peak show evidence of an unexpected effect attributed to the presence of atomic electrons in the target. The experiments need to include an effective “screening” potential to explain the enhancement of the cross sections at the lowest measurable energies. Despite various theoretical studies conducted over the past 20 years and numerous experimental measurements, a theory has not yet been found that can explain the cause of the exceedingly high values of the screening potential needed to explain the data. In this letter we show that instead of an atomic physics solution of the “electron screening puzzle”, the reason for the large screening potential values is in fact due to clusterization effects in nuclear reactions, in particular for reaction involving light nuclei.

  1. TURBULENCE AND DYNAMO IN GALAXY CLUSTER MEDIUM: IMPLICATIONS ON THE ORIGIN OF CLUSTER MAGNETIC FIELDS

    International Nuclear Information System (INIS)

    Xu Hao; Collins, David C.; Norman, Michael L.; Li Hui; Li Shengtai

    2009-01-01

    We present self-consistent cosmological magnetohydrodynamic (MHD) simulations that simultaneously follow the formation of a galaxy cluster and the magnetic field ejection by an active galactic nucleus (AGN). We find that the magnetic fields ejected by the AGNs, though initially distributed in relatively small volumes, can be transported throughout the cluster and be further amplified by the intracluster medium (ICM) turbulence during the cluster formation process. The ICM turbulence is shown to be generated and sustained by the frequent mergers of smaller halos. Furthermore, a cluster-wide dynamo process is shown to exist in the ICM and amplify the magnetic field energy and flux. The total magnetic energy in the cluster can reach ∼10 61 erg while micro Gauss (μG) fields can distribute over ∼ Mpc scales throughout the whole cluster. This finding shows that magnetic fields from AGNs, being further amplified by the ICM turbulence through small-scale dynamo processes, can be the origin of cluster-wide magnetic fields.

  2. Electronic and chemical properties of indium clusters

    International Nuclear Information System (INIS)

    Rayane, D.; Khardi, S.; Tribollet, B.; Broyer, M.; Melinon, P.; Cabaud, B.; Hoareau, A.

    1989-01-01

    Indium clusters are produced by the inert gas condensation technique. The ionization potentials are found higher for small clusters than for the Indium atom. This is explained by the p character of the bonding as in aluminium. Doubly charge clusters are also observed and fragmentation processes discussed. Finally small Indium clusters 3< n<9 are found very reactive with hydrocarbon. (orig.)

  3. 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.)

  4. Tidal origin of NGC 1427A in the Fornax cluster

    Science.gov (United States)

    Lee-Waddell, K.; Serra, P.; Koribalski, B.; Venhola, A.; Iodice, E.; Catinella, B.; Cortese, L.; Peletier, R.; Popping, A.; Keenan, O.; Capaccioli, M.

    2018-02-01

    We present new HI observations from the Australia Telescope Compact Array and deep optical imaging from OmegaCam on the VLT Survey Telescope of NGC 1427A, an arrow-shaped dwarf irregular galaxy located in the Fornax cluster. The data reveal a star-less HI tail that contains ˜10 per cent of the atomic gas of NGC 1427A as well as extended stellar emission that shed new light on the recent history of this galaxy. Rather than being the result of ram pressure induced star formation, as previously suggested in the literature, the disturbed optical appearance of NGC 1427A has tidal origins. The galaxy itself likely consists of two individual objects in an advanced stage of merging. The HI tail may be made of gas expelled to large radii during the same tidal interaction. It is possible that some of this gas is subject to ram pressure, which would be considered a secondary effect and implies a north-west trajectory of NGC 1427A within the Fornax cluster.

  5. THE ORIGIN OF GAMMA RAYS FROM GLOBULAR CLUSTERS

    International Nuclear Information System (INIS)

    Cheng, K. S.; Chernyshov, D. O.; Dogiel, V. A.; Hui, C. Y.; Kong, A. K. H.

    2010-01-01

    Fermi has detected gamma-ray emission from eight globular clusters (GCs). It is commonly believed that the energy sources of these gamma rays are millisecond pulsars (MSPs) inside GCs. Also it has been standard to explain the spectra of most Fermi Large Area Telescope pulsars including MSPs resulting from the curvature radiation (CR) of relativistic electrons/positrons inside the pulsar magnetosphere. Therefore, gamma rays from GCs are expected to be the collection of CR from all MSPs inside the clusters. However, the angular resolution is not high enough to pinpoint the nature of the emission. In this paper, we calculate the gamma rays produced by the inverse Compton (IC) scattering between relativistic electrons/positrons in the pulsar wind of MSPs in the GCs and background soft photons including cosmic microwave/relic photons, background star lights in the clusters, the galactic infrared photons, and the galactic star lights. We show that the gamma-ray spectrum from 47 Tucanae can be explained equally well by upward scattering of either the relic photons, the galactic infrared photons, or the galactic star lights, whereas the gamma-ray spectra from the other seven GCs are best fitted by the upward scattering of either the galactic infrared photons or the galactic star lights. We also find that the observed gamma-ray luminosity is correlated better with the combined factor of the encounter rate and the background soft photon energy density. Therefore, the IC scattering may also contribute to the observed gamma-ray emission from GCs detected by Fermi in addition to the standard CR process. Furthermore, we find that the emission region of high-energy photons from GCs produced by the IC scattering is substantially larger than the cores of GCs with a radius >10 pc. The diffuse radio and X-rays emitted from GCs can also be produced by the synchrotron radiation and IC scattering, respectively. We suggest that future observations including radio, X-rays, and gamma rays

  6. A new clustering algorithm for scanning electron microscope images

    Science.gov (United States)

    Yousef, Amr; Duraisamy, Prakash; Karim, Mohammad

    2016-04-01

    A scanning electron microscope (SEM) is a type of electron microscope that produces images of a sample by scanning it with a focused beam of electrons. The electrons interact with the sample atoms, producing various signals that are collected by detectors. The gathered signals contain information about the sample's surface topography and composition. The electron beam is generally scanned in a raster scan pattern, and the beam's position is combined with the detected signal to produce an image. The most common configuration for an SEM produces a single value per pixel, with the results usually rendered as grayscale images. The captured images may be produced with insufficient brightness, anomalous contrast, jagged edges, and poor quality due to low signal-to-noise ratio, grained topography and poor surface details. The segmentation of the SEM images is a tackling problems in the presence of the previously mentioned distortions. In this paper, we are stressing on the clustering of these type of images. In that sense, we evaluate the performance of the well-known unsupervised clustering and classification techniques such as connectivity based clustering (hierarchical clustering), centroid-based clustering, distribution-based clustering and density-based clustering. Furthermore, we propose a new spatial fuzzy clustering technique that works efficiently on this type of images and compare its results against these regular techniques in terms of clustering validation metrics.

  7. Theoretical study of the electron-cluster elastic scattering

    International Nuclear Information System (INIS)

    Descourt, P.; Guet, C.; Farine, M.

    1997-01-01

    The properties of the clusters consisting of some tens to several hundreds of alkali atoms are generally quite well described in the jellium approximation. This approximation treats the cluster as a charged Fermi liquid of finite size. The optical response predicted by this approximation and taking into account the electron-electron correlations of the Hartree-Fock mean field agrees rather well with the experiment. The objective of this work was to obtain a quantal many-body formalism, within jellium approximation, applicable to elastic scattering of electrons from an alkali-metal-cluster. Influence of correlations on the phase shifts was also taken into account

  8. Electron acceleration via high contrast laser interacting with submicron clusters

    International Nuclear Information System (INIS)

    Zhang Lu; Chen Liming; Wang Weiming; Yan Wenchao; Yuan Dawei; Mao Jingyi; Wang Zhaohua; Liu Cheng; Shen Zhongwei; Li Yutong; Dong Quanli; Lu Xin; Ma Jinglong; Wei Zhiyi; Faenov, Anatoly; Pikuz, Tatiana; Li Dazhang; Sheng Zhengming; Zhang Jie

    2012-01-01

    We experimentally investigated electron acceleration from submicron size argon clusters-gas target irradiated by a 100 fs, 10 TW laser pulses having a high-contrast. Electron beams are observed in the longitudinal and transverse directions to the laser propagation. The measured energy of the longitudinal electron reaches 600 MeV and the charge of the electron beam in the transverse direction is more than 3 nC. A two-dimensional particle-in-cell simulation of the interaction has been performed and it shows an enhancement of electron charge by using the cluster-gas target.

  9. 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.)

  10. Mechanism of electron attachment to van der Waals clusters: Application to carbon dioxide clusters

    International Nuclear Information System (INIS)

    Tsukada, M.; Shima, N.; Tsuneyuki, S.; Kageshima, H.; Kondow, T.

    1987-01-01

    A theory on the attachment of very slow electrons to van der Waals clusters was developed on the basis of the electronic structure theory, and was applied to clarify the mechanism of the collisional electron transfer from a high-Rydberg atom to a CO 2 cluster. The strong coupled electron--phonon model is found to afford a reasonable mechanism of the attachment. The equilibrium geometry of (CO 2 )/sub N/ (2≤N≤13) clusters are determined and their vertical affinity levels are obtained by the DV-X α-transition state method. Using this information, as well as some plausible assumptions on the values of the coupling constants, the attachment cross section σ is evaluated as a function of the energy of the incident electron. The theory predicts the existence of the threshold cluster size for the attachment and a sharp decrease of σ with the energy, which are consistent with the experimental results

  11. 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.

  12. Theoretical study of lithium clusters by electronic stress tensor

    International Nuclear Information System (INIS)

    Ichikawa, Kazuhide; Nozaki, Hiroo; Komazawa, Naoya; Tachibana, Akitomo

    2012-01-01

    We study the electronic structure of small lithium clusters Li_n (n = 2 ∼ 8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the stress tensor of liquid. This leads us to propose that we may characterize a metallic bond in terms of the electronic stress tensor. Our proposal is that in addition to the negativity of the three eigenvalues of the electronic stress tensor, their degeneracy characterizes some aspects of the metallic nature of chemical bonding. To quantify the degree of degeneracy, we use the differential eigenvalues of the electronic stress tensor. By comparing the Li clusters and hydrocarbon molecules, we show that the sign of the largest eigenvalue and the differential eigenvalues could be useful indices to evaluate the metallicity or covalency of a chemical bond.

  13. Electromagnetic Radiation Originating from Unstable Electron Oscillations

    DEFF Research Database (Denmark)

    Juul Rasmussen, Jens; Pécseli, Hans

    1975-01-01

    Electromagnetic oscillations in the range 300 – 700 MHz were observed from an unmagnetized argon discharge with an unstable electron velocity distribution function.......Electromagnetic oscillations in the range 300 – 700 MHz were observed from an unmagnetized argon discharge with an unstable electron velocity distribution function....

  14. Clinical Databases Originating in Electronic Patient Records

    Czech Academy of Sciences Publication Activity Database

    Zvárová, Jana

    2002-01-01

    Roč. 22, č. 1 (2002), s. 43-60 ISSN 0208-5216 R&D Projects: GA MŠk LN00B107 Keywords : medical informatics * tekemedicine * electronic health record * electronic medical guidelines * decision-support systems * cardiology Subject RIV: BD - Theory of Information

  15. Electron-induced chemistry in microhydrated sulfuric acid clusters

    Directory of Open Access Journals (Sweden)

    J. Lengyel

    2017-11-01

    Full Text Available We investigate the mixed sulfuric acid–water clusters in a molecular beam experiment with electron attachment and negative ion mass spectrometry and complement the experiment by density functional theory (DFT calculations. The microhydration of (H2SO4m(H2On clusters is controlled by the expansion conditions, and the electron attachment yields the main cluster ion series (H2SO4m(H2OnHSO4− and (H2OnH2SO4−. The mass spectra provide an experimental evidence for the onset of the ionic dissociation of sulfuric acid and ion-pair (HSO4−  ⋅  ⋅  ⋅  H3O+ formation in the neutral H2SO4(H2On clusters with n ≥ 5 water molecules, in excellent agreement with the theoretical predictions. In the clusters with two sulfuric acid molecules (H2SO42(H2On this process starts as early as n ≥ 2 water molecules. The (H2SO4m(H2OnHSO4− clusters are formed after the dissociative electron attachment to the clusters containing the (HSO4−  ⋅  ⋅  ⋅  H3O+ ion-pair structure, which leads to the electron recombination with the H3O+ moiety generating H2O molecule and the H-atom dissociation from the cluster. The (H2OnH2SO4− cluster ions point to an efficient caging of the H atom by the surrounding water molecules. The electron-energy dependencies exhibit an efficient electron attachment at low electron energies below 3 eV, and no resonances above this energy, for all the measured mass peaks. This shows that in the atmospheric chemistry only the low-energy electrons can be efficiently captured by the sulfuric acid–water clusters and converted into the negative ions. Possible atmospheric consequences of the acidic dissociation in the clusters and the electron attachment to the sulfuric acid–water aerosols are discussed.

  16. Electron-induced chemistry in microhydrated sulfuric acid clusters

    Science.gov (United States)

    Lengyel, Jozef; Pysanenko, Andriy; Fárník, Michal

    2017-11-01

    We investigate the mixed sulfuric acid-water clusters in a molecular beam experiment with electron attachment and negative ion mass spectrometry and complement the experiment by density functional theory (DFT) calculations. The microhydration of (H2SO4)m(H2O)n clusters is controlled by the expansion conditions, and the electron attachment yields the main cluster ion series (H2SO4)m(H2O)nHSO4- and (H2O)nH2SO4-. The mass spectra provide an experimental evidence for the onset of the ionic dissociation of sulfuric acid and ion-pair (HSO4- ṡ ṡ ṡ H3O+) formation in the neutral H2SO4(H2O)n clusters with n ≥ 5 water molecules, in excellent agreement with the theoretical predictions. In the clusters with two sulfuric acid molecules (H2SO4)2(H2O)n this process starts as early as n ≥ 2 water molecules. The (H2SO4)m(H2O)nHSO4- clusters are formed after the dissociative electron attachment to the clusters containing the (HSO4- ṡ ṡ ṡ H3O+) ion-pair structure, which leads to the electron recombination with the H3O+ moiety generating H2O molecule and the H-atom dissociation from the cluster. The (H2O)nH2SO4- cluster ions point to an efficient caging of the H atom by the surrounding water molecules. The electron-energy dependencies exhibit an efficient electron attachment at low electron energies below 3 eV, and no resonances above this energy, for all the measured mass peaks. This shows that in the atmospheric chemistry only the low-energy electrons can be efficiently captured by the sulfuric acid-water clusters and converted into the negative ions. Possible atmospheric consequences of the acidic dissociation in the clusters and the electron attachment to the sulfuric acid-water aerosols are discussed.

  17. On the evolution of globular clusters and the origin of galactic halo stars

    International Nuclear Information System (INIS)

    Surdin, V.G.

    1978-01-01

    Evolution of globular clusters of galactic halo is considered. It is shown that evolution of massive globular clusters with a greater degree of probability takes place under the effect of dynamic friction, which brings about the cluster fall on the center of galactic and their destruction by tidal forces. Evolution of small massive cluster takes place under the effect of dissipation. All the other reasons, causing the destruction of globular clusters (gravitational tidal forces, mutual cluster collision, outflow of gas from red gigant atmospheres, the change of the radius of the cluster orbit at the expense of the change of the galaxy mass inside the cluster orbit) play a secondary role. The whole mass of the stars lost by globular clusters does not exceed 10 7 M sun. It is concluded that the origin of the star population of galactic halo field can not be explained by destruction of already formed only astral globular clusters

  18. Nonequilibrium electron energy-loss kinetics in metal clusters

    CERN Document Server

    Guillon, C; Fatti, N D; Vallee, F

    2003-01-01

    Ultrafast energy exchanges of a non-Fermi electron gas with the lattice are investigated in silver clusters with sizes ranging from 4 to 26 nm using a femtosecond pump-probe technique. The results yield evidence for a cluster-size-dependent slowing down of the short-time energy losses of the electron gas when it is strongly athermal. A constant rate is eventually reached after a few hundred femtoseconds, consistent with the electron gas internal thermalization kinetics, this behaviour reflecting evolution from an individual to a collective electron-lattice type of coupling. The timescale of this transient regime is reduced in small nanoparticles, in agreement with speeding up of the electron-electron interactions with size reduction. The experimental results are in quantitative agreement with numerical simulations of the electron kinetics.

  19. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    Science.gov (United States)

    Turi, László

    2016-04-01

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  20. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, P.O. Box 32, H-1518 Budapest 112 (Hungary)

    2016-04-21

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  1. Microscopic Electron Variations Measured Simultaneously By The Cluster Spacecraft

    Science.gov (United States)

    Buckley, A. M.; Carozzi, T. D.; Gough, M. P.; Beloff, N.

    Data is used from the Particle Correlator experiments running on each of the four Cluster spacecraft so as to determine common microscopic behaviour in the elec- tron population observed over the macroscopic Cluster separations. The Cluster par- ticle correlator experiments operate by forming on board Auto Correlation Functions (ACFs) generated from short time series of electron counts obtained, as a function of electron energy, from the PEACE HEEA sensor. The information on the microscopic variation of the electron flux covers the frequency range DC up to 41 kHz (encom- passing typical electron plasma frequencies and electron gyro frequencies and their harmonics), the electron energy range is that covered by the PEACE HEEA sensor (within the range 1 eV to 26 keV). Results are presented of coherent electron struc- tures observed simultaneously by the four spacecraft in the differing plasma interac- tion regions and boundaries encountered by Cluster. As an aid to understanding the plasma interactions, use is made of numerical simulations which model both the un- derlying statistical properties of the electrons and also the manner in which particle correlator experiments operate.

  2. 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.

  3. 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.

  4. Clustered star formation and the origin of stellar masses.

    Science.gov (United States)

    Pudritz, Ralph E

    2002-01-04

    Star clusters are ubiquitous in galaxies of all types and at all stages of their evolution. We also observe them to be forming in a wide variety of environments, ranging from nearby giant molecular clouds to the supergiant molecular clouds found in starburst and merging galaxies. The typical star in our galaxy and probably in others formed as a member of a star cluster, so star formation is an intrinsically clustered and not an isolated phenomenon. The greatest challenge regarding clustered star formation is to understand why stars have a mass spectrum that appears to be universal. This review examines the observations and models that have been proposed to explain these fundamental issues in stellar formation.

  5. A binary origin for 'blue stragglers' in globular clusters.

    Science.gov (United States)

    Knigge, Christian; Leigh, Nathan; Sills, Alison

    2009-01-15

    Blue stragglers in globular clusters are abnormally massive stars that should have evolved off the stellar main sequence long ago. There are two known processes that can create these objects: direct stellar collisions and binary evolution. However, the relative importance of these processes has remained unclear. In particular, the total number of blue stragglers found in a given cluster does not seem to correlate with the predicted collision rate, providing indirect support for the binary-evolution model. Yet the radial distributions of blue stragglers in many clusters are bimodal, with a dominant central peak: this has been interpreted as an indication that collisions do dominate blue straggler production, at least in the high-density cluster cores. Here we report that there is a clear, but sublinear, correlation between the number of blue stragglers found in a cluster core and the total stellar mass contained within it. From this we conclude that most blue stragglers, even those found in cluster cores, come from binary systems. The parent binaries, however, may themselves have been affected by dynamical encounters. This may be the key to reconciling all of the seemingly conflicting results found to date.

  6. Origin and distribution of epipolythiodioxopiperazine (ETP gene clusters in filamentous ascomycetes

    Directory of Open Access Journals (Sweden)

    Gardiner Donald M

    2007-09-01

    Full Text Available Abstract Background Genes responsible for biosynthesis of fungal secondary metabolites are usually tightly clustered in the genome and co-regulated with metabolite production. Epipolythiodioxopiperazines (ETPs are a class of secondary metabolite toxins produced by disparate ascomycete fungi and implicated in several animal and plant diseases. Gene clusters responsible for their production have previously been defined in only two fungi. Fungal genome sequence data have been surveyed for the presence of putative ETP clusters and cluster data have been generated from several fungal taxa where genome sequences are not available. Phylogenetic analysis of cluster genes has been used to investigate the assembly and heredity of these gene clusters. Results Putative ETP gene clusters are present in 14 ascomycete taxa, but absent in numerous other ascomycetes examined. These clusters are discontinuously distributed in ascomycete lineages. Gene content is not absolutely fixed, however, common genes are identified and phylogenies of six of these are separately inferred. In each phylogeny almost all cluster genes form monophyletic clades with non-cluster fungal paralogues being the nearest outgroups. This relatedness of cluster genes suggests that a progenitor ETP gene cluster assembled within an ancestral taxon. Within each of the cluster clades, the cluster genes group together in consistent subclades, however, these relationships do not always reflect the phylogeny of ascomycetes. Micro-synteny of several of the genes within the clusters provides further support for these subclades. Conclusion ETP gene clusters appear to have a single origin and have been inherited relatively intact rather than assembling independently in the different ascomycete lineages. This progenitor cluster has given rise to a small number of distinct phylogenetic classes of clusters that are represented in a discontinuous pattern throughout ascomycetes. The disjunct heredity of

  7. Galaxy clustering and small-scale CBR anisotropy constraints on galaxy origin scenarios

    International Nuclear Information System (INIS)

    Lucchin, F.

    1986-01-01

    The problem of the origin of cosmic structures (galaxies, galaxy clusters,......) represents the crossroads of the modern cosmology: it is correlated both with the theoretical model of the very early universe and with most of the present observational data. In this context, galaxy origin scenarios are reviewed. The cosmological relevance of the observed clustering properties of the universe is outlined. The observational constraints, due to small-scale cosmic background radiation (CBR) anisotropies, on galaxy origin scenarios are discussed. (author)

  8. Electron Optics for Biologists: Physical Origins of Spherical Aberrations

    Science.gov (United States)

    Geissler, Peter; Zadunaisky, Jose

    1974-01-01

    Reports on the physical origins of spherical aberrations in axially symmetric electrostatic lenses to convey the essentials of electon optics to those who must think critically about the resolution of the electron microscope. (GS)

  9. 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

    Intermetallic compounds represent an extensive pool of candidates for energy related applications stemming from magnetic, electric, optic, caloric, and catalytic properties. The discovery of novel intermetallic compounds can enhance understanding of the chemical principles that govern structural stability and chemical bonding as well as finding new applications. Valence electron-poor polar intermetallics with valence electron concentrations (VECs) between 2.0 and 3.0 e - /atom show a plethora of unprecedented and fascinating structural motifs and bonding features. Therefore, establishing simple structure-bonding-property relationships is especially challenging for this compound class because commonly accepted valence electron counting rules are inappropriate. During our efforts to find quasicrystals and crystalline approximants by valence electron tuning near 2.0 e - /atom, we observed that compositions close to those of quasicrystals are exceptional sources for unprecedented valence electron-poor polar intermetallics, e.g., Ca 4 Au 10 In 3 containing (Au 10 In 3 ) wavy layers, Li 14.7 Mg 36.8 Cu 21.5 Ga 66 adopting a type IV clathrate framework, and Sc 4 Mg x Cu 15-x Ga 7.5 that is incommensurately modulated. In particular, exploratory syntheses of AAu 3 T (A = Ca, Sr, Ba and T = Ge, Sn) phases led to interesting bonding features for Au, such as columns, layers, and lonsdaleite-type tetrahedral frameworks. Overall, the breadth of Au-rich polar intermetallics originates, in part, from significant relativistics effect on the valence electrons of Au, effects which result in greater 6s/5d orbital mixing, a small effective metallic radius, and an enhanced Mulliken electronegativity, all leading to ultimate enhanced binding with nearly all metals including itself. Two other successful strategies to mine electron-poor polar intermetallics include lithiation and "cation-rich" phases. Along these lines, we have studied lithiated Zn-rich compounds in which structural

  10. Electronic and magnetic 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 theoretical study of the electronic and magnetic properties of rhodium-atomic clusters. The lowest energy structures at the semi-empirical level of rhodium clusters are first obtained from a novel global-minimum search algorithm, known as PTMBHGA, where Gupta potential is used to describe the atomic interaction among the rhodium atoms. The structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof generalized gradient approximation. For the purpose of calculating the magnetic moment of a given cluster, we calculate the optimized structure as a function of the spin multiplicity within the DFT framework. The resultant magnetic moments with the lowest energies so obtained allow us to work out the magnetic moment as a function of cluster size. Rhodium atomic clusters are found to display a unique variation in the magnetic moment as the cluster size varies. However, Rh{sub 4} and Rh{sub 6} are found to be nonmagnetic. Electronic structures of the magnetic ground-state structures are also investigated within the DFT framework. The results are compared against those based on different theoretical approaches available in the literature.

  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. 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...

  13. Excess electrons in methanol clusters: Beyond the one-electron picture

    Science.gov (United States)

    Pohl, Gábor; Mones, Letif; Turi, László

    2016-10-01

    We performed a series of comparative quantum chemical calculations on various size negatively charged methanol clusters, ("separators=" CH 3 OH ) n - . The clusters are examined in their optimized geometries (n = 2-4), and in geometries taken from mixed quantum-classical molecular dynamics simulations at finite temperature (n = 2-128). These latter structures model potential electron binding sites in methanol clusters and in bulk methanol. In particular, we compute the vertical detachment energy (VDE) of an excess electron from increasing size methanol cluster anions using quantum chemical computations at various levels of theory including a one-electron pseudopotential model, several density functional theory (DFT) based methods, MP2 and coupled-cluster CCSD(T) calculations. The results suggest that at least four methanol molecules are needed to bind an excess electron on a hydrogen bonded methanol chain in a dipole bound state. Larger methanol clusters are able to form stronger interactions with an excess electron. The two simulated excess electron binding motifs in methanol clusters, interior and surface states, correlate well with distinct, experimentally found VDE tendencies with size. Interior states in a solvent cavity are stabilized significantly stronger than electron states on cluster surfaces. Although we find that all the examined quantum chemistry methods more or less overestimate the strength of the experimental excess electron stabilization, MP2, LC-BLYP, and BHandHLYP methods with diffuse basis sets provide a significantly better estimate of the VDE than traditional DFT methods (BLYP, B3LYP, X3LYP, PBE0). A comparison to the better performing many electron methods indicates that the examined one-electron pseudopotential can be reasonably used in simulations for systems of larger size.

  14. Embedded Cluster Models for Reactivity of the Hydrated Electron

    Czech Academy of Sciences Publication Activity Database

    Uhlig, Frank; Jungwirth, Pavel

    2013-01-01

    Roč. 227, č. 11 (2013), s. 1583-1593 ISSN 0942-9352 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : hydrated electron * clusters * reactivity * ab initio molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.178, year: 2013

  15. Fragmentation pathways of tungsten hexacarbonyl clusters upon electron ionization

    Energy Technology Data Exchange (ETDEWEB)

    Neustetter, M.; Jabbour Al Maalouf, E.; Denifl, S., E-mail: Stephan.Denifl@uibk.ac.at, E-mail: plimaovieira@fct.unl.pt [Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Technikerstrasse 25, A-6020 Innsbruck (Austria); Limão-Vieira, P., E-mail: Stephan.Denifl@uibk.ac.at, E-mail: plimaovieira@fct.unl.pt [Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Technikerstrasse 25, A-6020 Innsbruck (Austria); Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica (Portugal)

    2016-08-07

    Electron ionization of neat tungsten hexacarbonyl (W(CO){sub 6}) clusters has been investigated in a crossed electron-molecular beam experiment coupled with a mass spectrometer system. The molecule is used for nanofabrication processes through electron beam induced deposition and ion beam induced deposition techniques. Positive ion mass spectra of W(CO){sub 6} clusters formed by electron ionization at 70 eV contain the ion series of the type W(CO){sub n}{sup +} (0 ≤ n ≤ 6) and W{sub 2}(CO){sub n}{sup +} (0 ≤ n ≤ 12). In addition, a series of peaks are observed and have been assigned to WC(CO){sub n}{sup +} (0 ≤ n ≤ 3) and W{sub 2}C(CO){sub n}{sup +} (0 ≤ n ≤ 10). A distinct change of relative fragment ion intensity can be observed for clusters compared to the single molecule. The characteristic fragmentation pattern obtained in the mass spectra can be explained by a sequential decay of the ionized organometallic, which is also supported by the study of the clusters when embedded in helium nanodroplets. In addition, appearance energies for the dissociative ionization channels for singly charged ions have been estimated from experimental ion efficiency curves.

  16. Properties and origin of the old, metal rich, star cluster, NGC 6791

    OpenAIRE

    Carraro, Giovanni

    2013-01-01

    In this contribution I summarize the unique properties of the old, metal rich, star cluster NGC 6791, with particular emphasis on its population of extreme blue horizontal branch stars. I then conclude providing my personal view on the origin of this fascinating star cluster.

  17. Fragmentation of cluster ions produced by electron impact ionization

    International Nuclear Information System (INIS)

    Parajuli, R.

    2001-12-01

    By studying fragmentation of dimer and cluster ions produced by electron impact ionization of a neutral cluster beam, it is possible to elucidate structure, stability and energetics of these species and the dynamics of the corresponding decay reactions. Fragmentation of carbon cluster ions formed from C 6 0 fullerenes, rare gas cluster ions and dimer ions and simple molecular cluster ions (oxygen and nitrogen) and dimer ions have been studied in this thesis using a high resolution two sector field mass spectrometer of reversed geometry and a NIER type electron impact ion source. Spontaneous decay reactions of triply and quadruply charged C 4 0 z + and C 4 1 z + cluster ions which are formed from C 6 0 fullerenes by electron impact ionization have been analyzed. A new but very weak decay reaction for the even-sized carbon clusters ions is observed, namely loss of C 3 . The odd-sized clusters ions preferentially decay by loss of carbon atoms and, to a lesser degree, trimers. A weak signal due to C 2 loss is observed for C 4 1 3 + ion. These decay channels are discussed in terms of the geometric structure of these metastable, relatively cold cluster ions. Measurements on metastable fragmentation of mass selected rare gas cluster ions (Ne, Ar, Kr) which are produced by electron impact ionization of a neutral rare gas cluster beam have been carried out. From the shape of the fragment ion peaks (MIKE scan technique) information about the distribution of kinetic energy that is released in the decay reaction can be deduced. In this study, the peak shape observed for cluster ions with sizes larger than five is Gaussian and thus from the peak width the mean kinetic energy release of the corresponding decay reactions can be calculated. Using finite heat bath theory, the binding energies of the decaying cluster ions are calculated from these data and have been compared to data in the literature where available. In addition to the decay reactions of cluster ions the metastable

  18. Fast electrons from multi-electron dynamics in xenon clusters induced by inner-shell ionization

    International Nuclear Information System (INIS)

    Bostedt, Christoph; Thomas, Heiko; Hoener, Matthias; Moeller, Thomas; Saalmann, Ulf; Georgescu, Ionut; Gnodtke, Christian; Rost, Jan-Michael

    2010-01-01

    Fast electrons emitted from xenon clusters in strong femtosecond 90 eV pulses have been measured at the Free-electron Laser in Hamburg (FLASH). Energy absorption occurs mainly through atomic inner-shell photo-ionization. Photo-electrons are trapped in the strong Coulomb potential of the cluster ions and form a non-equilibrium plasma with supra-atomic density. Its equilibration through multiple energy-exchanging collisions within the entire cluster volume produces electrons with energies well beyond the dominant emission line of atomic xenon. Here, in contrast to traditional low-frequency laser plasma heating, the plasma gains energy from electrons delivered through massive single-photon excitation from bound states. Electron emission induced by thermalization of a non-equilibrium plasma is expected to be a general phenomenon occurring for strong atomic x-ray absorption in extended systems.

  19. Electron attachment and electron ionization of acetic acid clusters embedded in helium nanodroplets

    NARCIS (Netherlands)

    da Silva, F. Ferreira; Jaksch, S.; Martins, G.; Dang, H. M.; Dampc, M.; Denifl, S.; Maerk, T. D.; Limao-Vieira, P.; Liu, J.; Yang, S.; Ellis, A. M.; Scheier, P.

    2009-01-01

    The effect of incident electrons on acetic acid clusters is explored for the first time. The acetic acid clusters are formed inside liquid helium nanodroplets and both cationic and anionic products ejected into the gas phase are detected by mass spectrometry. The cation chemistry (induced by

  20. Origin of γ-rays from young open clusters

    International Nuclear Information System (INIS)

    Giovannelli, F.; Bednarek, W.; Karakula, S.

    1996-01-01

    The young open cluster Berkeley 87 was predicted to be associated with the COS B γ-ray source 2CG 075+00 on the basis of the experimental evidence of the presence of a shock front around the Wolf - Rayet star ST3 placed in the inner part of the cluster. The CGRO phase-1 data confirm this identification. Protons accelerated at the shock boundary can produce π deg. via p-p interactions and then γ-rays. With the measured flux F γ (E > 100 MeV) ≅ 9x10 -7 ph cm -2 s -1 and the power-law proton spectrum with spectral index γ = 2, the cosmic-ray-energy-density in the inner part (∼ 0.8 pc radius) of Berk 87 is about 100 times greater than that in the vicinity of the Earth. We have calculated γ-ray spectra expected from the decay of π d eg. produced in p-p interactions. The spectra have been normalized to the observed flux of Berk 87 by using different input proton spectra. The comparison of these normalized spectra with the upper limit at 140 TeV, coming from the CASA-MIA experiment, provides constraints on the initial proton spectrum in Berk 87. The calculated γ-ray spectra of Berk 87 are also compared with the sensitivities of some present and future experiments for energies greater than 100 GeV, such as the Whipple and GAMT experiments. We suggest the possibility of measuring cosmic-ray induced lines, such as the 4.44 MeV and 6.13 MeV nuclear de-excitation lines of 12 C* and 16 O*, respectively, from Berk 87 with the COMPTEL instrument on board the CGRO. Also the positrons resulting from energetic particle interactions should produce 0.511 MeV annihilation radiation from Berk 87, which could be measured by the OSSE instrument on board the CGRO. (author)

  1. Electrons from fixed in space molecules and clusters

    International Nuclear Information System (INIS)

    Doerner, R.; Jahnke, T.; Czasch, A.; Jagutzki, O.; Schmidt-Boecking; Kreidi, K.; Knapp, A.; Schmidt, L.; Schoeffler, M.; Foucar, L.; Cocke, C.L.; Osipov, T.; Alnaser, A.

    2004-01-01

    Full text: We use modern multi particle momentum imaging techniques (COLTRIMS) to measure the vector momenta of all charged fragments, ions, photoelectrons and Auger electrons for small molecules excited by synchrotron radiation. These complete images of the fragmentation give an umprecedented detailed insight in the molecular photoionization and Auger process. Also latest results on molecular double ionisation and on cluster fragmentation unveiling interatomic coulomb decay will be presented

  2. 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)

  3. Advanced cluster methods for correlated-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Andre

    2015-04-27

    In this thesis, quantum cluster methods are used to calculate electronic properties of correlated-electron systems. A special focus lies in the determination of the ground state properties of a 3/4 filled triangular lattice within the one-band Hubbard model. At this filling, the electronic density of states exhibits a so-called van Hove singularity and the Fermi surface becomes perfectly nested, causing an instability towards a variety of spin-density-wave (SDW) and superconducting states. While chiral d+id-wave superconductivity has been proposed as the ground state in the weak coupling limit, the situation towards strong interactions is unclear. Additionally, quantum cluster methods are used here to investigate the interplay of Coulomb interactions and symmetry-breaking mechanisms within the nematic phase of iron-pnictide superconductors. The transition from a tetragonal to an orthorhombic phase is accompanied by a significant change in electronic properties, while long-range magnetic order is not established yet. The driving force of this transition may not only be phonons but also magnetic or orbital fluctuations. The signatures of these scenarios are studied with quantum cluster methods to identify the most important effects. Here, cluster perturbation theory (CPT) and its variational extention, the variational cluster approach (VCA) are used to treat the respective systems on a level beyond mean-field theory. Short-range correlations are incorporated numerically exactly by exact diagonalization (ED). In the VCA, long-range interactions are included by variational optimization of a fictitious symmetry-breaking field based on a self-energy functional approach. Due to limitations of ED, cluster sizes are limited to a small number of degrees of freedom. For the 3/4 filled triangular lattice, the VCA is performed for different cluster symmetries. A strong symmetry dependence and finite-size effects make a comparison of the results from different clusters difficult

  4. 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

  5. Is the Pauli exclusion principle the origin of electron localisation?

    Science.gov (United States)

    Rincón, Luis; Torres, F. Javier; Almeida, Rafael

    2018-03-01

    In this work, we inquire into the origins of the electron localisation as obtained from the information content of the same-spin pair density, γσ, σ(r2∣r1). To this end, we consider systems of non-interacting and interacting identical Fermions contained in two simple 1D potential models: (1) an infinite potential well and (2) the Kronig-Penney periodic potential. The interparticle interaction is considered through the Hartree-Fock approximation as well as the configuration interaction expansion. Morover, the electron localisation is described through the Kullback-Leibler divergence between γσ, σ(r2∣r1) and its associated marginal probability. The results show that, as long as the adopted method properly includes the Pauli principle, the electronic localisation depends only modestly on the interparticle interaction. In view of the latter, one may conclude that the Pauli principle is the main responsible for the electron localisation.

  6. Distribution and evolution of electrons in a cluster plasma created by a laser pulse

    International Nuclear Information System (INIS)

    Smirnov, M.B.

    2003-01-01

    We analyze the properties and the character of the evolution of an electron subsystem of a large cluster (with a number of atoms n ∼ 10 4 -10 6 ) interacting with a short laser pulse of high intensity (10 17 -10 19 W/cm 2 ). As a result of ionization in a strong laser field, cluster atoms are converted into multicharged ions, part of the electrons being formed leaves the cluster, and the other electrons move in a self-consistent field of the charged cluster and the laser wave. It is shown that electron-electron collisions are inessential both during the cluster irradiation by the laser pulse and in the course of cluster expansion; the electron distribution in the cluster therefore does not transform into the Maxwell distribution even during cluster expansion. During cluster expansion, the Coulomb field of a cluster charge acts on cluster ions more strongly than the pressure resulting from electron-ion collisions. In addition, bound electrons remain inside the cluster in the course of its expansion, and cluster expansion therefore does not lead to additional cluster ionization

  7. Polarized electrons and the origin of optical activity

    International Nuclear Information System (INIS)

    Bonner, W.A.; Dort, M.A. Van; Yearian, M.R.; Zeman, H.D.; Li, G.C.; Stanford Univ., Calif.

    1976-01-01

    The history of experiments bearing on the origin of optical acitivity in nature by parity non-conservation during the β-decay of radioactive isotopes is briefly reviewed. Following this, we present a more detailed description of our recent published and unpublished data and calculations regarding the generation of optical activity in DL-leucine by means of artificially produced longitudinally polarized electrons from a linear accelerator

  8. Millisecond resolution electron fluxes from the Cluster satellites: Calibrated EDI ambient electron data

    Science.gov (United States)

    Förster, Matthias; Rashev, Mikhail; Haaland, Stein

    2017-04-01

    The Electron Drift Instrument (EDI) onboard Cluster can measure 500 eV and 1 keV electron fluxes with high time resolution during passive operation phases in its Ambient Electron (AE) mode. Data from this mode is available in the Cluster Science Archive since October 2004 with a cadence of 16 Hz in the normal mode or 128 Hz for burst mode telemetry intervals. The fluxes are recorded at pitch angles of 0, 90, and 180 degrees. This paper describes the calibration and validation of these measurements. The high resolution AE data allow precise temporal and spatial diagnostics of magnetospheric boundaries and will be used for case studies and statistical studies of low energy electron fluxes in the near-Earth space. We show examples of applications.

  9. Electronic and chemical properties of barium and indium clusters

    International Nuclear Information System (INIS)

    Onwuagba, B.N.

    1992-11-01

    The ground state electronic and chemical properties of divalent barium and trivalent indium are investigated in a self-consistent manner using the spin-polarized local density approximation in the framework of Density Functional Theory. A jellium model is adopted in the spirit of Gunnarsson and Lundqvist exchange and correlation energies and the calculated properties primarily associated with the s-p orbitals in barium and p orbitals in indium provide deepened insight towards the understanding of the mechanisms to the magic numbers in both clusters. (author). 21 refs, 5 figs

  10. The electron beam diagnostic of the clustered supersonic nitrogen jets

    Science.gov (United States)

    Avtaeva, S. V.; Yakovleva, T. S.; Kalyada, V. V.; Zarvin, A. E.

    2017-11-01

    Axial and radial distributions of the rotational temperature and density of N2 molecules in supersonic nitrogen jets formed with conic nozzles (critical diameters dcr of 0.17 and 0.21 mm) were studied using the electron beam fluorescence technique at stagnation pressures P0 of 0.1-0.6 MPa. A rotational temperature Tr , equaling a gas temperature Tg owing to fast RT relaxation, was obtained using the rotational line relative intensity distribution in (0-1) vibrational band of the N2 first negative system. Gas density profiles in the jets were obtained using the integral intensity of the band. It is found, Tr at the nozzle outlet is of the order of a few tens of Kelvin and at further expansion Tr drops up to 15-20K at distance of (100-200) dcr . The gas temperature and density distributions in the studied supersonic nitrogen jets are not similar to the isentropic distributions. It is shown that the lower is the stagnation pressure the faster the gas density and temperature decrease with distance from the nozzle. Increase in P0 leads to elevating Tg in the jets. A reason for this effect may be cluster formation in the jets. Estimations of cluster mean sizes in the jets using Hagena’s parameter show presence of large clusters (M≥200) at P0 = 0.4-0.6 MPa.

  11. Dissipation and energy balance in electronic dynamics of Na clusters

    Science.gov (United States)

    Vincendon, Marc; Suraud, Eric; Reinhard, Paul-Gerhard

    2017-06-01

    We investigate the impact of dissipation on the energy balance in the electron dynamics of metal clusters excited by strong electro-magnetic pulses. The dynamics is described theoretically by Time-Dependent Density-Functional Theory (TDDFT) at the level of Local Density Approximation (LDA) augmented by a self interaction correction term and a quantum collision term in Relaxation-Time Approximation (RTA). We evaluate the separate contributions to the total excitation energy, namely energy exported by electron emission, potential energy due to changing charge state, intrinsic kinetic and potential energy, and collective flow energy. The balance of these energies is studied as function of the laser parameters (frequency, intensity, pulse length) and as function of system size and charge. We also look at collisions with a highly charged ion and here at the dependence on the impact parameter (close versus distant collisions). Dissipation turns out to be small where direct electron emission prevails namely for laser frequencies above any ionization threshold and for slow electron extraction in distant collisions. Dissipation is large for fast collisions and at low laser frequencies, particularly at resonances. Contribution to the Topical Issue "Dynamics of Systems at the Nanoscale", edited by Andrey Solov'yov and Andrei Korol.

  12. ORIGIN AND GROWTH OF NUCLEAR STAR CLUSTERS AROUND MASSIVE BLACK HOLES

    International Nuclear Information System (INIS)

    Antonini, Fabio

    2013-01-01

    The centers of stellar spheroids less luminous than ∼10 10 L ☉ are often marked by the presence of nucleated central regions, called 'nuclear star clusters' (NSCs). The origin of NSCs is still unclear. Here we investigate the possibility that NSCs originate from the migration and merger of stellar clusters at the center of galaxies where a massive black hole (MBH) may sit. We show that the observed scaling relation between NSC masses and the velocity dispersion of their host spheroids cannot be reconciled with a purely 'in situ' dissipative formation scenario. On the other hand, the observed relation appears to be in agreement with the predictions of the cluster merger model. A dissipationless formation model also reproduces the observed relation between the size of NSCs and their total luminosity, R∝√(L NSC ). When an MBH is included at the center of the galaxy, such dependence becomes substantially weaker than the observed correlation, since the size of the NSC is mainly determined by the fixed tidal field of the MBH. We evolve through dynamical friction a population of stellar clusters in a model of a galactic bulge taking into account dynamical dissolution due to two-body relaxation, starting from a power-law cluster initial mass function and adopting an initial total mass in stellar clusters consistent with the present-day cluster formation efficiency of the Milky Way (MW). The most massive clusters reach the center of the galaxy and merge to form a compact nucleus; after 10 10 years, the resulting NSC has properties that are consistent with the observed distribution of stars in the MW NSC. When an MBH is included at the center of a galaxy, globular clusters are tidally disrupted during inspiral, resulting in NSCs with lower densities than those of NSCs forming in galaxies with no MBHs. We suggest this as a possible explanation for the lack of NSCs in galaxies containing MBHs more massive than ∼10 8 M ☉ . Finally, we investigate the orbital

  13. ORIGIN AND GROWTH OF NUCLEAR STAR CLUSTERS AROUND MASSIVE BLACK HOLES

    Energy Technology Data Exchange (ETDEWEB)

    Antonini, Fabio, E-mail: antonini@cita.utoronto.ca [Canadian Institute for Theoretical Astrophysics, University of Toronto, 60 St. George Street, Toronto, Ontario M5S 3H8 (Canada)

    2013-01-20

    The centers of stellar spheroids less luminous than {approx}10{sup 10} L {sub Sun} are often marked by the presence of nucleated central regions, called 'nuclear star clusters' (NSCs). The origin of NSCs is still unclear. Here we investigate the possibility that NSCs originate from the migration and merger of stellar clusters at the center of galaxies where a massive black hole (MBH) may sit. We show that the observed scaling relation between NSC masses and the velocity dispersion of their host spheroids cannot be reconciled with a purely 'in situ' dissipative formation scenario. On the other hand, the observed relation appears to be in agreement with the predictions of the cluster merger model. A dissipationless formation model also reproduces the observed relation between the size of NSCs and their total luminosity, R{proportional_to}{radical}(L{sub NSC}). When an MBH is included at the center of the galaxy, such dependence becomes substantially weaker than the observed correlation, since the size of the NSC is mainly determined by the fixed tidal field of the MBH. We evolve through dynamical friction a population of stellar clusters in a model of a galactic bulge taking into account dynamical dissolution due to two-body relaxation, starting from a power-law cluster initial mass function and adopting an initial total mass in stellar clusters consistent with the present-day cluster formation efficiency of the Milky Way (MW). The most massive clusters reach the center of the galaxy and merge to form a compact nucleus; after 10{sup 10} years, the resulting NSC has properties that are consistent with the observed distribution of stars in the MW NSC. When an MBH is included at the center of a galaxy, globular clusters are tidally disrupted during inspiral, resulting in NSCs with lower densities than those of NSCs forming in galaxies with no MBHs. We suggest this as a possible explanation for the lack of NSCs in galaxies containing MBHs more massive

  14. Origins of ultra-diffuse galaxies in the Coma cluster - II. Constraints from their stellar populations

    Science.gov (United States)

    Ferré-Mateu, Anna; Alabi, Adebusola; Forbes, Duncan A.; Romanowsky, Aaron J.; Brodie, Jean; Pandya, Viraj; Martín-Navarro, Ignacio; Bellstedt, Sabine; Wasserman, Asher; Stone, Maria B.; Okabe, Nobuhiro

    2018-06-01

    In this second paper of the series we study, with new Keck/DEIMOS spectra, the stellar populations of seven spectroscopically confirmed ultra-diffuse galaxies (UDGs) in the Coma cluster. We find intermediate to old ages (˜ 7 Gyr), low metallicities ([Z/H]˜ - 0.7 dex) and mostly super-solar abundance patterns ([Mg/Fe] ˜ 0.13 dex). These properties are similar to those of low-luminosity (dwarf) galaxies inhabiting the same area in the cluster and are mostly consistent with being the continuity of the stellar mass scaling relations of more massive galaxies. These UDGs' star formation histories imply a relatively recent infall into the Coma cluster, consistent with the theoretical predictions for a dwarf-like origin. However, considering the scatter in the resulting properties and including other UDGs in Coma, together with the results from the velocity phase-space study of the Paper I in this series, a mixed-bag of origins is needed to explain the nature of all UDGs. Our results thus reinforce a scenario in which many UDGs are field dwarfs that become quenched through their later infall onto cluster environments, whereas some UDGs could be be genuine primordial galaxies that failed to develop due to an early quenching phase. The unknown proportion of dwarf-like to primordial-like UDGs leaves the enigma of the nature of UDGs still open.

  15. (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.

  16. Infrared spectroscopy of gas-phase clusters using a free-electron laser

    International Nuclear Information System (INIS)

    Heijnsbergen, D. van; Helden, G. von; Meijer, G.

    2002-01-01

    Most clusters produced in the gas phase, especially those containing metals, remain largely uncharaterized, among these are transition metal - carbide, -oxide and -nitride clusters. A method for recording IR spectra of strongly bound gas-phase clusters is presented. It is based on a free-electron laser called Felix, characterized by wide wavelength tuning range, covering almost the full 'molecular finger print' region, high power and fluence which make it suited to excite gas-phase species i.e. gas -phase clusters. Neutral clusters were generated by laser vaporization technique, ions that were created after the interaction with the free-electron laser were analyzed in a flight mass spectrometer. Experiments were run with titanium carbide clusters and their IR spectra given. It was shown that this method is suited to strongly bound clusters with low ionization energies, a condition met for many pure metal clusters and metal compound clusters. (nevyjel)

  17. Electron localization, polarons and clustered states in manganites

    International Nuclear Information System (INIS)

    Mannella, N.

    2004-01-01

    Full text: A recent multi-spectroscopic study of prototypical colossal magnetoresistance (CMR) compounds La 1-x Sr x MnO 3 (LSMO, x = 0.3, 0.4) using photoemission (PE), x-ray absorption (XAS), x-ray emission (XES) and extended x-ray absorption e structure (EXAFS) has exposed a dramatic change in the electronic structure on crossing the ferromagnetic-to-paramagnetic transition temperature (T C ). In particular, this investigation revealed an increase of the Mn magnetic moment by ca. 1 Bohr magneton and charge transfer to the Mn atom on crossing T C concomitant with the presence of Jahn-Teller distortions, thus providing direct evidence of lattice polaron formation. These results thus challenge the belief of some authors that the LSMO compounds are canonical double-exchange (DE) systems in which polaron formation is unimportant, and thus help to unify the theoretical description of the CMR oxides. The relationship of these data to other recent work suggesting electron localization, polarons and phase separation, along with additional measurements of magnetic susceptibility indicating the formation of ferromagnetic clusters in the metallic paramagnetic state above T C will be discussed

  18. Ultrafast dynamics of electronically excited molecules and clusters

    International Nuclear Information System (INIS)

    Lietard, Aude

    2014-01-01

    This PhD thesis investigated the ultrafast dynamics of photo-chromic molecules and argon clusters in the gas phase at the femtosecond timescale. Pump-probe experiments are performed in a set-up which associates a versatile pulsed molecular beam coupled to a photoelectron/photoion velocity map imager (VMI) and a time-of-flight mass spectrometer (TOF-MS). Theses pump-probe experiments provides the temporal evolution of the electronic distribution for each system of interest. Besides, a modelization has been performed in order to characterize the density and the velocity distribution in the pulsed beam. Regarding the photo-chromic di-thienyl-ethene molecules, parallel electronic relaxation pathways were observed. This contrasts with the observation of sequential relaxation processes in most molecules studied so far. In the present case, the initial wave packet splits in two parts. One part is driven to the ground state at the femtosecond time scale through a conical intersection, and the second part remains for ps in the excited state and experiences oscillations in a suspended well. This study has shed light into the intrinsic dynamics of the molecules under study and a general relaxation mechanism has been proposed, which applies to the whole family of di-thienyl-ethene molecules whatever the state of matter (gas phase or solution) in which they have been investigated. Concerning argon clusters excited at about 14 eV, two behaviors of different time scale have been observed at different time scales. The first one occurs in the first picoseconds of the dynamics. It corresponds to the electronic relaxation of an excitonic state at a rate of 1 eV.ps -1 . The second phenomenon corresponds to the localization of the exciton on the excimer Ar 2 *. This phenomenon is observed 4-5 ps after the excitation. In this study, we also observed the ejection of excited argon atoms, addressing the lifetime of the delocalized excitonic state. This work provide additional informations

  19. Jellyfish: the origin and distribution of extreme ram-pressure stripping events in massive galaxy clusters

    Science.gov (United States)

    McPartland, Conor; Ebeling, Harald; Roediger, Elke; Blumenthal, Kelly

    2016-01-01

    We investigate the observational signatures and physical origin of ram-pressure stripping (RPS) in 63 massive galaxy clusters at z = 0.3-0.7, based on images obtained with the Hubble Space Telescope. Using a training set of a dozen `jellyfish' galaxies identified earlier in the same imaging data, we define morphological criteria to select 211 additional, less obvious cases of RPS. Spectroscopic follow-up observations of 124 candidates so far confirmed 53 as cluster members. For the brightest and most favourably aligned systems, we visually derive estimates of the projected direction of motion based on the orientation of apparent compression shocks and debris trails. Our findings suggest that the onset of these events occurs primarily at large distances from the cluster core (>400 kpc), and that the trajectories of the affected galaxies feature high-impact parameters. Simple models show that such trajectories are highly improbable for galaxy infall along filaments but common for infall at high velocities, even after observational biases are accounted for, provided the duration of the resulting RPS events is ≲500 Myr. We thus tentatively conclude that extreme RPS events are preferentially triggered by cluster mergers, an interpretation that is supported by the disturbed dynamical state of many of the host clusters. This hypothesis implies that extreme RPS might occur also near the cores of merging poor clusters or even merging groups of galaxies. Finally, we present nine additional `jellyfish" galaxies at z > 0.3 discovered by us, thereby doubling the number of such systems known at intermediate redshift.

  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. THE FATE OF DWARF GALAXIES IN CLUSTERS AND THE ORIGIN OF INTRACLUSTER STARS. II. COSMOLOGICAL SIMULATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Martel, Hugo [Departement de physique, de genie physique et d' optique, Universite Laval, Quebec, QC (Canada); Barai, Paramita [Osservatorio Astronomico di Trieste, I-34143 Trieste (Italy); Brito, William [Centre de Recherche en Astrophysique du Quebec, C.P. 6128, Succ. Centre-Ville, Montreal, QC (Canada)

    2012-09-20

    We combine an N-body simulation algorithm with a subgrid treatment of galaxy formation, mergers, and tidal destruction, and an observed conditional luminosity function {Phi}(L|M), to study the origin and evolution of galactic and extragalactic light inside a cosmological volume of size (100 Mpc){sup 3}, in a concordance {Lambda}CDM model. This algorithm simulates the growth of large-scale structures and the formation of clusters, the evolution of the galaxy population in clusters, the destruction of galaxies by mergers and tides, and the evolution of the intracluster light (ICL). We find that destruction of galaxies by mergers dominates over destruction by tides by about an order of magnitude at all redshifts. However, tidal destruction is sufficient to produce ICL fractions f{sub ICL} that are sufficiently high to match observations. Our simulation produces 18 massive clusters (M{sub cl} > 10{sup 14} M{sub Sun }) with values of f{sub ICL} ranging from 1% to 58% at z = 0. There is a weak trend of f{sub ICL} to increase with cluster mass. The bulk of the ICL ({approx}60%) is provided by intermediate galaxies of total masses 10{sup 11}-10{sup 12} M{sub Sun} and stellar masses 6 Multiplication-Sign 10{sup 8} M{sub Sun} to 3 Multiplication-Sign 10{sup 10} M{sub Sun} that were tidally destroyed by even more massive galaxies. The contribution of low-mass galaxies to the ICL is small and the contribution of dwarf galaxies is negligible, even though, by numbers, most galaxies that are tidally destroyed are dwarfs. Tracking clusters back in time, we find that their values of f{sub ICL} tend to increase over time, but can experience sudden changes that are sometimes non-monotonic. These changes occur during major mergers involving clusters of comparable masses but very different intracluster luminosities. Most of the tidal destruction events take place in the central regions of clusters. As a result, the ICL is more centrally concentrated than the galactic light. Our results

  2. THE FATE OF DWARF GALAXIES IN CLUSTERS AND THE ORIGIN OF INTRACLUSTER STARS. II. COSMOLOGICAL SIMULATIONS

    International Nuclear Information System (INIS)

    Martel, Hugo; Barai, Paramita; Brito, William

    2012-01-01

    We combine an N-body simulation algorithm with a subgrid treatment of galaxy formation, mergers, and tidal destruction, and an observed conditional luminosity function Φ(L|M), to study the origin and evolution of galactic and extragalactic light inside a cosmological volume of size (100 Mpc) 3 , in a concordance ΛCDM model. This algorithm simulates the growth of large-scale structures and the formation of clusters, the evolution of the galaxy population in clusters, the destruction of galaxies by mergers and tides, and the evolution of the intracluster light (ICL). We find that destruction of galaxies by mergers dominates over destruction by tides by about an order of magnitude at all redshifts. However, tidal destruction is sufficient to produce ICL fractions f ICL that are sufficiently high to match observations. Our simulation produces 18 massive clusters (M cl > 10 14 M ☉ ) with values of f ICL ranging from 1% to 58% at z = 0. There is a weak trend of f ICL to increase with cluster mass. The bulk of the ICL (∼60%) is provided by intermediate galaxies of total masses 10 11 -10 12 M ☉ and stellar masses 6 × 10 8 M ☉ to 3 × 10 10 M ☉ that were tidally destroyed by even more massive galaxies. The contribution of low-mass galaxies to the ICL is small and the contribution of dwarf galaxies is negligible, even though, by numbers, most galaxies that are tidally destroyed are dwarfs. Tracking clusters back in time, we find that their values of f ICL tend to increase over time, but can experience sudden changes that are sometimes non-monotonic. These changes occur during major mergers involving clusters of comparable masses but very different intracluster luminosities. Most of the tidal destruction events take place in the central regions of clusters. As a result, the ICL is more centrally concentrated than the galactic light. Our results support tidal destruction of intermediate-mass galaxies as a plausible scenario for the origin of the ICL.

  3. A new apparatus for the study of electron impact fragmentation of molecular clusters

    International Nuclear Information System (INIS)

    Barrett, G; Burgt, P J M van der

    2008-01-01

    This paper reports on the development of a new experiment for the study of electron-impact induced dissociation and fragmentation of molecular clusters and biomolecules and other species solvated in water clusters. The purpose is to look at clusters that are of interest to biophysics, atmospheric physics, and other fields. The experiment consists of a differentially pumped vacuum system, with an expansion chamber to generate a pulsed supersonic beam of clusters, and a collision chamber where the cluster beam intersects with an electron beam. Water clusters can be seeded with biomolecules emerging from a resistively heated oven. Investigation will be possible into both ion yields and long-lived neutral metastable yields produced by electron-impact fragmentation of relevant clusters and biomolecules

  4. Estimation of cluster stability using the theory of electron density functional

    International Nuclear Information System (INIS)

    Borisov, Yu.A.

    1985-01-01

    Prospects of using simple versions of the electron density functional for studying the energy characteristics of cluster compounds Was discussed. These types of cluster compounds were considered: clusters of Cs, Be, B, Sr, Cd, Sc, In, V, Tl, I elements as intermediate form between molecule and solid body, metalloorganic Mo, W, Tc, Re, Rn clusters and elementoorganic compounds of nido-cluster type. The problem concerning changes in the binding energy of homoatomic clusters depending on their size and three-dimensional structure was analysed

  5. 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

  6. Novel phenomena in clusters irradiated by short-wavelength free-electron lasers

    International Nuclear Information System (INIS)

    Fukuzawa, Hironobu; Ueda, Kiyoshi

    2017-01-01

    By electron spectroscopy, we investigated various phenomena that are caused by the irradiation of extreme ultraviolet (EUV) and X-ray free-electron laser (FEL) pulses on rare-gas clusters. The results for the Ne clusters, which were irradiated by EUVFEL pulses at a photon energy of 20.3 eV below the ionization threshold, illustrate that novel interatomic processes yield low-energy electrons. The results for the Xe clusters, irradiated by EUVFEL pulses at a photon energy of 24.3 eV above the threshold, illustrate that nanoplasma is formed as a result of trapping the photoelectrons and consequently emits low-energy thermal electrons. The results for the Ar clusters irradiated by 5 keV XFEL pulses illustrate that nanoplasma is formed by trapping low-energy Auger electrons and secondary electrons in the tens of fs range, and continuous thermal emission from the plasma occurs in the ps range. (author)

  7. Interplay of electronic and geometry shell effects in properties of neutral and charged Sr clusters

    DEFF Research Database (Denmark)

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

    2007-01-01

    that the size evolution of structural and electronic properties of strontium clusters is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters......The optimized structure and electronic properties of neutral, singly, and doubly charged strontium clusters have been investigated using ab initio theoretical methods based on density-functional theory. We have systematically calculated the optimized geometries of neutral, singly, and doubly...... charged strontium clusters consisting of up to 14 atoms, average bonding distances, electronic shell closures, binding energies per atom, the gap between the highest occupied and the lowest unoccupied molecular orbitals, and spectra of the density of electronic states (DOS). It is demonstrated...

  8. Electron scattering in large water clusters from photoelectron imaging with high harmonic radiation.

    Science.gov (United States)

    Gartmann, Thomas E; Hartweg, Sebastian; Ban, Loren; Chasovskikh, Egor; Yoder, Bruce L; Signorell, Ruth

    2018-06-06

    Low-energy electron scattering in water clusters (H2O)n with average cluster sizes of n < 700 is investigated by angle-resolved photoelectron spectroscopy using high harmonic radiation at photon energies of 14.0, 20.3, and 26.5 eV for ionization from the three outermost valence orbitals. The measurements probe the evolution of the photoelectron anisotropy parameter β as a function of cluster size. A remarkably steep decrease of β with increasing cluster size is observed, which for the largest clusters reaches liquid bulk values. Detailed electron scattering calculations reveal that neither gas nor condensed phase scattering can explain the cluster data. Qualitative agreement between experiment and simulations is obtained with scattering calculations that treat cluster scattering as an intermediate case between gas and condensed phase scattering.

  9. Weighing galaxy clusters with gas. II. On the origin of hydrostatic mass bias in ΛCDM galaxy clusters

    International Nuclear Information System (INIS)

    Nelson, Kaylea; Nagai, Daisuke; Yu, Liang; Lau, Erwin T.; Rudd, Douglas H.

    2014-01-01

    The use of galaxy clusters as cosmological probes hinges on our ability to measure their masses accurately and with high precision. Hydrostatic mass is one of the most common methods for estimating the masses of individual galaxy clusters, which suffer from biases due to departures from hydrostatic equilibrium. Using a large, mass-limited sample of massive galaxy clusters from a high-resolution hydrodynamical cosmological simulation, in this work we show that in addition to turbulent and bulk gas velocities, acceleration of gas introduces biases in the hydrostatic mass estimate of galaxy clusters. In unrelaxed clusters, the acceleration bias is comparable to the bias due to non-thermal pressure associated with merger-induced turbulent and bulk gas motions. In relaxed clusters, the mean mass bias due to acceleration is small (≲ 3%), but the scatter in the mass bias can be reduced by accounting for gas acceleration. Additionally, this acceleration bias is greater in the outskirts of higher redshift clusters where mergers are more frequent and clusters are accreting more rapidly. Since gas acceleration cannot be observed directly, it introduces an irreducible bias for hydrostatic mass estimates. This acceleration bias places limits on how well we can recover cluster masses from future X-ray and microwave observations. We discuss implications for cluster mass estimates based on X-ray, Sunyaev-Zel'dovich effect, and gravitational lensing observations and their impact on cluster cosmology.

  10. Geometric, stable and electronic properties of Aun–2Y2 (n = 3–8) clusters

    International Nuclear Information System (INIS)

    Kai-Tian, Qi; Yong, Sheng; Hua-Ping, Mao; Hong-Yan, Wang

    2010-01-01

    Employing first-principles methods, based on the density function theory, and using the LANL2DZ basis sets, the ground-state geometric, the stable and the electronic properties of Au n–2 Y 2 clusters are investigated in this paper. Meanwhile, the differences in property among pure gold clusters, pure yttrium clusters, gold clusters doped with one yttrium atom, and gold clusters doped with two yttrium atoms are studied. We find that when gold clusters are doped by two yttrium atoms, the odd-even oscillatory behaviours of Au n–1 Y and Au n disappear. The properties of Au n–2 Y 2 clusters are close to those of pure yttrium clusters

  11. Synthesis, crystal and electronic structures, and magnetic properties of LiLn{sub 9}Mo{sub 16}O{sub 35} (Ln=La, Ce, Pr, and Nd) compounds containing the original cluster Mo{sub 16}O{sub 36}

    Energy Technology Data Exchange (ETDEWEB)

    Gougeon, Patrick; Gall, Philippe [UMR CNRS 6226 - ' ' Sciences Chimiques de Rennes' ' , Universite de Rennes 1 - INSA (France); Cuny, Jerome; Gautier, Regis; Le Polles, Laurent [UMR CNRS 6226 - ' ' Sciences Chimiques de Rennes' ' , Ecole Nationale Superieure de Chimie de Rennes (France); Delevoye, Laurent; Trebosc, Julien [UMR CNRS 8181 - UCCS, ENSCL, Universite Lille Nord de France, Villeneuve d' Ascq (France)

    2011-12-02

    The new compounds LiLn{sub 9}Mo{sub 16}O{sub 35} (Ln=La, Ce, Pr, and Nd) were synthesized from stoichiometric mixtures of Li{sub 2}MoO{sub 4}, Ln{sub 2}O{sub 3}, Pr{sub 6}O{sub 11} or CeO{sub 2}, MoO{sub 3}, and Mo heated at 1600 C for 48 h in a molybdenum crucible sealed under a low argon pressure. The crystal structure, determined from a single crystal of the Nd member, showed that the main building block is the Mo{sub 16}O{sub 36} unit, the Mo{sub 16} core of which is totally new and results from the fusion of two bioctahedral Mo{sub 10} clusters. It can also be viewed as a fragment of an infinite twin chain of edge-sharing Mo{sub 6} octahedra. The Mo{sub 16}O{sub 36} cluster units share some oxygen atoms to form infinite chains running parallel to the b axis, which are separated by the rare-earth and lithium cations. {sup 7}Li-NMR experiments, carried out at high field on the nonmagnetic LiLa{sub 9}Mo{sub 16}O{sub 35}, provided insights into the local environment of the lithium ions. Magnetic susceptibility measurements confirmed the trivalent oxidation state of the magnetic rare-earth cations and indicated the absence of localized moments on the Mo{sub 16} clusters. The electronic structure of the LiLn{sub 9}Mo{sub 16}O{sub 35} compounds was analyzed using molecular and periodic quantum calculations. The study of the molecular orbital diagrams of isolated Mo{sub 16}O{sub 36} models allowed the understanding of this unique metallic architecture. Periodic density functional theory calculations demonstrated that few interactions occur between the Mo{sub 16} clusters, and predicted semiconducting properties for LiLn{sub 9}Mo{sub 16}O{sub 35} as a band gap of 0.57 eV was computed for the lanthanum phase. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. 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

  13. 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

  14. 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

  15. 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.

  16. Ultrafast relaxation dynamics of electrons in Au clusters capped with dodecanethiol molecules

    International Nuclear Information System (INIS)

    Hamanaka, Y.; Fukagawa, K.; Tai, Y.; Murakami, J.; Nakamura, A.

    2006-01-01

    We have investigated electron relaxation dynamics of size-selected Au clusters capped by dodecanethiol molecules in the cluster sizes of 28-142 atoms using femtosecond pump-probe spectroscopy. Absorption spectra of 28-71-atom clusters show discrete peaks due to the optical transitions between quantized states, while an absorption band due to the surface plasmon is observed in 142-atom clusters. In the differential absorption spectra measured by the pump-probe experiments, a large redshift of 140 meV lasting over 10 ps and absorption bleaching decaying within 2 ps are observed at the absorption peaks of 28-atom clusters. The redshift is ascribed to a charge transfer between Au clusters and dodecanethiol molecules adsorbed on the cluster surface, and the bleaching is due to blocking of the optical transitions between the ground state and the occupied electronic states due to the Pauli's-exclusion principle. Such behavior is in contrast to the 142-atom clusters, where the cooling of hot electrons generated by photo-excitation determines the relaxation dynamics. These results indicate molecular properties of the 28-atom Au cluster-dodecanethiol system

  17. Structure Determination of Anionic Metal Clusters via Infrared Resonance Enhanced Multiple Photon Electron Detachment Spectroscopy

    NARCIS (Netherlands)

    Haertelt, M.; Lapoutre, V. J. F.; Bakker, J. M.; Redlich, B.; Harding, D. J.; Fielicke, A.; Meijer, G.

    2011-01-01

    We report vibrational spectra of anionic metal clusters, measured via electron detachment following resonant absorption of multiple infrared photons. To facilitate the sequential absorption of the required large number of photons, the cluster beam interacts with the infrared radiation inside the

  18. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization

    Directory of Open Access Journals (Sweden)

    Zheng Li

    2016-07-01

    Full Text Available The ultrafast nuclear and electronic dynamics of protonated water clusters H+(H2On after extreme ultraviolet photoionization is investigated. In particular, we focus on cluster cations with n = 3, 6, and 21. Upon ionization, two positive charges are present in the cluster related to the excess proton and the missing electron, respectively. A correlation is found between the cluster's geometrical conformation and initial electronic energy with the size of the final fragments produced. For situations in which the electron hole and proton are initially spatially close, the two entities become correlated and separate in a time-scale of 20 to 40 fs driven by strong non-adiabatic effects.

  19. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization

    Science.gov (United States)

    Li, Zheng; Vendrell, Oriol

    2016-01-01

    The ultrafast nuclear and electronic dynamics of protonated water clusters H+(H2O)n after extreme ultraviolet photoionization is investigated. In particular, we focus on cluster cations with n = 3, 6, and 21. Upon ionization, two positive charges are present in the cluster related to the excess proton and the missing electron, respectively. A correlation is found between the cluster's geometrical conformation and initial electronic energy with the size of the final fragments produced. For situations in which the electron hole and proton are initially spatially close, the two entities become correlated and separate in a time-scale of 20 to 40 fs driven by strong non-adiabatic effects. PMID:26798842

  20. Electron driven water formation from oxyhydrogen clusters in superfluid helium nanodroplets

    International Nuclear Information System (INIS)

    Renzler, Michael; Kranabetter, Lorenz; Barwa, Erik; Scheier, Paul; Illenberger, Eugen

    2015-01-01

    Helium nanodroplets provide an enviroment that allow studies of chemical reactions at ultracold temperatures. We use these droplets as a matrix to study the formation of water upon electron bombardment of oxyhydrogen clusters (paper)

  1. Transformation dynamics of Ni clusters into NiO rings under electron beam irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Knez, Daniel, E-mail: daniel.knez@felmi-zfe.at [Institute of Electron Microscopy and Nanoanalysis, Graz University of Technology, Steyrergasse 17, 8010 Graz (Austria); Graz Centre for Electron Microscopy, Steyrergasse 17, 8010 Graz (Austria); Thaler, Philipp; Volk, Alexander [Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, 8010 Graz (Austria); Kothleitner, Gerald [Institute of Electron Microscopy and Nanoanalysis, Graz University of Technology, Steyrergasse 17, 8010 Graz (Austria); Graz Centre for Electron Microscopy, Steyrergasse 17, 8010 Graz (Austria); Ernst, Wolfgang E. [Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, 8010 Graz (Austria); Hofer, Ferdinand [Institute of Electron Microscopy and Nanoanalysis, Graz University of Technology, Steyrergasse 17, 8010 Graz (Austria); Graz Centre for Electron Microscopy, Steyrergasse 17, 8010 Graz (Austria)

    2017-05-15

    We report the transformation of nickel clusters into NiO rings by an electron beam induced nanoscale Kirkendall effect. High-purity nickel clusters consisting of a few thousand atoms have been used as precursors and were synthesized with the superfluid helium droplet technique. Aberration-corrected, analytical scanning transmission electron microscopy was applied to oxidise and simultaneously analyse the nanostructures. The transient dynamics of the oxidation could be documented by time lapse series using high-angle annular dark-field imaging and electron energy-loss spectroscopy. A two-step Cabrera-Mott oxidation mechanism was identified. It was found that water adsorbed adjacent to the clusters acts as oxygen source for the electron beam induced oxidation. The size-dependent oxidation rate was estimated by quantitative EELS measurements combined with molecular dynamics simulations. Our findings could serve to better control sample changes during examination in an electron microscope, and might provide a methodology to generate other metal oxide nanostructures. - Highlights: • Beam induced conversion of Ni clusters into crystalline NiO rings has been observed. • Ni clusters were grown with the superfluid He-droplet technique. • oxidizeSTEM was utilized to investigate and simultaneously oxidize these clusters. • Oxidation dynamics was captured in real-time. • Cluster sizes and the oxidation rate were estimated via EELS and molecular dynamics.

  2. Geographical origin of Sauvignon Blanc wines predicted by mass spectrometry and metal oxide based electronic nose

    Energy Technology Data Exchange (ETDEWEB)

    Berna, Amalia Z., E-mail: Amalia.Berna@csiro.au [CSIRO Entomology and Food Futures Flagship, PO Box 1700, Canberra, ACT 2601 (Australia); Trowell, Stephen [CSIRO Entomology and Food Futures Flagship, PO Box 1700, Canberra, ACT 2601 (Australia); Clifford, David [CSIRO Mathematical and Information Sciences, Locked Bag 17, North Ryde, NSW 1670 (Australia); Cynkar, Wies; Cozzolino, Daniel [The Australian Wine Research Institute, Waite Road, Urrbrae, PO Box 197, Adelaide, SA 5064 (Australia)

    2009-08-26

    Analysis of 34 Sauvignon Blanc wine samples from three different countries and six regions was performed by gas chromatography-mass spectrometry (GC-MS). Linear discriminant analysis (LDA) showed that there were three distinct clusters or classes of wines with different aroma profiles. Wines from the Loire region in France and Australian wines from Tasmania and Western Australia were found to have similar aroma patterns. New Zealand wines from the Marlborough region as well as the Australian ones from Victoria were grouped together based on the volatile composition. Wines from South Australia region formed one discrete class. Seven analytes, most of them esters, were found to be the relevant chemical compounds that characterized the classes. The grouping information obtained by GC-MS, was used to train metal oxide based electronic (MOS-Enose) and mass spectrometry based electronic (MS-Enose) noses. The combined use of solid phase microextraction (SPME) and ethanol removal prior to MOS-Enose analysis, allowed an average error of prediction of the regional origins of Sauvignon Blanc wines of 6.5% compared to 24% when static headspace (SHS) was employed. For MS-Enose, the misclassification rate was higher probably due to the requirement to delimit the m/z range considered.

  3. Geographical origin of Sauvignon Blanc wines predicted by mass spectrometry and metal oxide based electronic nose

    International Nuclear Information System (INIS)

    Berna, Amalia Z.; Trowell, Stephen; Clifford, David; Cynkar, Wies; Cozzolino, Daniel

    2009-01-01

    Analysis of 34 Sauvignon Blanc wine samples from three different countries and six regions was performed by gas chromatography-mass spectrometry (GC-MS). Linear discriminant analysis (LDA) showed that there were three distinct clusters or classes of wines with different aroma profiles. Wines from the Loire region in France and Australian wines from Tasmania and Western Australia were found to have similar aroma patterns. New Zealand wines from the Marlborough region as well as the Australian ones from Victoria were grouped together based on the volatile composition. Wines from South Australia region formed one discrete class. Seven analytes, most of them esters, were found to be the relevant chemical compounds that characterized the classes. The grouping information obtained by GC-MS, was used to train metal oxide based electronic (MOS-Enose) and mass spectrometry based electronic (MS-Enose) noses. The combined use of solid phase microextraction (SPME) and ethanol removal prior to MOS-Enose analysis, allowed an average error of prediction of the regional origins of Sauvignon Blanc wines of 6.5% compared to 24% when static headspace (SHS) was employed. For MS-Enose, the misclassification rate was higher probably due to the requirement to delimit the m/z range considered.

  4. Properties of coupled-cluster equations originating in excitation sub-algebras

    Science.gov (United States)

    Kowalski, Karol

    2018-03-01

    In this paper, we discuss properties of single-reference coupled cluster (CC) equations associated with the existence of sub-algebras of excitations that allow one to represent CC equations in a hybrid fashion where the cluster amplitudes associated with these sub-algebras can be obtained by solving the corresponding eigenvalue problem. For closed-shell formulations analyzed in this paper, the hybrid representation of CC equations provides a natural way for extending active-space and seniority number concepts to provide an accurate description of electron correlation effects. Moreover, a new representation can be utilized to re-define iterative algorithms used to solve CC equations, especially for tough cases defined by the presence of strong static and dynamical correlation effects. We will also explore invariance properties associated with excitation sub-algebras to define a new class of CC approximations referred to in this paper as the sub-algebra-flow-based CC methods. We illustrate the performance of these methods on the example of ground- and excited-state calculations for commonly used small benchmark systems.

  5. 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

  6. Electron impact fragmentation of size-selected krypton clusters

    Czech Academy of Sciences Publication Activity Database

    Steinbach, Ch.; Fárník, Michal; Buck, U.; Brindle, C. A.; Janda, K. C.

    2006-01-01

    Roč. 110, č. 29 (2006), s. 9108-9115 ISSN 1089-5639 Grant - others:Deutsche Forschungsgemeinschaft(DE) GRK 782; US National Science Foundation(US) CHE-0213149 Institutional research plan: CEZ:AV0Z40400503 Keywords : rare-gas cluster * bombardment fragmentation * scattering analysis Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.047, year: 2006

  7. First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

    Science.gov (United States)

    Djaadi, Soumaia; Eddine Aiadi, Kamal; Mahtout, Sofiane

    2018-04-01

    The structures, relative stability and magnetic properties of pure Ge n +1, neutral cationic and anionic SnGe n (n = 1–17) clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Ge n +1 and SnGe n (0, ±1) clusters tend to adopt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGe n clusters when n 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO–LUMO gaps and second-order differences in energy of the pure Ge n +1 and SnGe n clusters in their ground state are calculated and analyzed. All isomers of neutral SnGe n clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μ b. The total (DOS) and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.

  8. Effect of impurities on the growth of {113} interstitial clusters in silicon under electron irradiation

    OpenAIRE

    Nakai, K.; Hamada, K.; Satoh, Y.; Yoshiie, T.

    2011-01-01

    The growth and shrinkage of interstitial clusters on {113} planes were investigated in electron irradiated Czochralski grown silicon (Cz-Si), floating-zone silicon (Fz-Si), and impurity-doped Fz-Si (HT-Fz-Si) using a high voltage electron microscope. In Fz-Si, {113} interstitial clusters were formed only near the beam incident surface after a long incubation period, and shrank on subsequent irradiation from the backside of the specimen. In Cz-Si and HT-Fz-Si, {113} interstitial clusters nucle...

  9. Ion induced electron emission statistics under Agm- cluster bombardment of Ag

    Science.gov (United States)

    Breuers, A.; Penning, R.; Wucher, A.

    2018-05-01

    The electron emission from a polycrystalline silver surface under bombardment with Agm- cluster ions (m = 1, 2, 3) is investigated in terms of ion induced kinetic excitation. The electron yield γ is determined directly by a current measurement method on the one hand and implicitly by the analysis of the electron emission statistics on the other hand. Successful measurements of the electron emission spectra ensure a deeper understanding of the ion induced kinetic electron emission process, with particular emphasis on the effect of the projectile cluster size to the yield as well as to emission statistics. The results allow a quantitative comparison to computer simulations performed for silver atoms and clusters impinging onto a silver surface.

  10. Cluster analysis for the probability of DSB site induced by electron tracks

    Energy Technology Data Exchange (ETDEWEB)

    Yoshii, Y. [Biological Research, Education and Instrumentation Center, Sapporo Medical University, Sapporo 060-8556 (Japan); Graduate School of Health Sciences, Hokkaido University, Sapporo 060-0812 (Japan); Sasaki, K. [Faculty of Health Sciences, Hokkaido University of Science, Sapporo 006-8585 (Japan); Matsuya, Y. [Graduate School of Health Sciences, Hokkaido University, Sapporo 060-0812 (Japan); Date, H., E-mail: date@hs.hokudai.ac.jp [Faculty of Health Sciences, Hokkaido University, Sapporo 060-0812 (Japan)

    2015-05-01

    To clarify the influence of bio-cells exposed to ionizing radiations, the densely populated pattern of the ionization in the cell nucleus is of importance because it governs the extent of DNA damage which may lead to cell lethality. In this study, we have conducted a cluster analysis of ionization and excitation events to estimate the number of double-strand breaks (DSBs) induced by electron tracks. A Monte Carlo simulation for electrons in liquid water was performed to determine the spatial location of the ionization and excitation events. The events were divided into clusters by using the density-based spatial clustering of applications with noise (DBSCAN) algorithm. The algorithm enables us to sort out the events into the groups (clusters) in which a minimum number of neighboring events are contained within a given radius. For evaluating the number of DSBs in the extracted clusters, we have introduced an aggregation index (AI). The computational results show that a sub-keV electron produces DSBs in a dense formation more effectively than higher energy electrons. The root-mean square radius (RMSR) of the cluster size is below 5 nm, which is smaller than the chromatin fiber thickness. It was found that this size of clustering events has a high possibility to cause lesions in DNA within the chromatin fiber site.

  11. 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

  12. Resonant electron attachment to mixed hydrogen/oxygen and deuterium/oxygen clusters

    Science.gov (United States)

    Renzler, Michael; Kranabetter, Lorenz; Barwa, Erik; Grubwieser, Lukas; Scheier, Paul; Ellis, Andrew M.

    2017-11-01

    Low energy electron attachment to mixed (H2)x/(O2)y clusters and their deuterated analogs has been investigated for the first time. These experiments were carried out using liquid helium nanodroplets to form the clusters, and the effect of the added electron was then monitored via mass spectrometry. There are some important differences between electron attachment to the pure clusters and to the mixed clusters. A particularly notable feature is the formation of HO2- and H2O- ions from an electron-induced chemical reaction between the two dopants. The chemistry leading to these anions appears to be driven by electron resonances associated with H2 rather than O2. The electron resonances for H2 can lead to dissociative electron attachment (DEA), just as for the free H2 molecule. However, there is evidence that the resonance in H2 can also lead to rapid electron transfer to O2, which then induces DEA of the O2. This kind of excitation transfer has not, as far as we are aware, been reported previously.

  13. 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

  14. Electron attachment to molecules and clusters of atmospheric relevance: oxygen and ozone

    International Nuclear Information System (INIS)

    Matejcik, S.; Cicman, P.; Skalny, J.; Kiendler, A.; Stampfli, P.; Maerk, T.D.; Illenberger, E.; Chu, Y.; Stamatovic, A.

    1996-01-01

    Highly monochromatized electrons are used in a crossed beams experiment to investigate electron attachment to oxygen clusters (O 2 )-n at electron energies from approximately zero eV up to 2 eV. At energies close to zero the attachment cross section for the reaction (O 2 ) n + e → O 2 - varies inversely with the electron energy, indicative of s-wave electron capture to (O 2 ) n . Peaks in the attachment cross section present at higher energies can be ascribed to vibrational levels of the oxygen anion. The vibrational spacings observed can be quantitatively accounted for. In addition electron attachment to ozone and mixed oxygen/ozone clusters has been studied in the energy range up to 4 eV. Absolute attachment cross sections for both fragment ions anions, O - and O 2 - , from ozone could be deduced. Moreover, despite the initially large excess of oxygen molecules in the neutral oxygen/ozone clusters the dominant attachment products are un-dissociated cluster ions (O 3 ) m - including the O 3 - monomer while oxygen cluster ions (O 2 ) n appear with comparatively low intensity. (authors)

  15. The Electron Drift Instrument on Cluster: overview of first results

    Directory of Open Access Journals (Sweden)

    G. Paschmann

    Full Text Available EDI measures the drift velocity of artificially injected electron beams. From this drift velocity, the perpendicular electric field and the local magnetic field gradients can be deduced when employing different electron energies. The technique requires the injection of two electron beams at right angles to the magnetic field and the search for those directions within the plane that return the beams to their associated detectors after one or more gyrations. The drift velocity is then derived from the directions of the two beams and/or from the difference in their times-of-flight, measured via amplitude-modulation and coding of the emitted electron beams and correlation with the signal from the returning electrons. After careful adjustment of the control parameters, the beam recognition algorithms, and the onboard magnetometer calibrations during the commissioning phase, EDI is providing excellent data over a wide range of conditions. In this paper, we present first results in a variety of regions ranging from the polar cap, across the magnetopause, and well into the magnetosheath.

    Key words. Electron drift velocity (electric fields; plasma convection; instruments and techniques

  16. Effect of impurities on the growth of {113} interstitial clusters in silicon under electron irradiation

    Science.gov (United States)

    Nakai, K.; Hamada, K.; Satoh, Y.; Yoshiie, T.

    2011-01-01

    The growth and shrinkage of interstitial clusters on {113} planes were investigated in electron irradiated Czochralski grown silicon (Cz-Si), floating-zone silicon (Fz-Si), and impurity-doped Fz-Si (HT-Fz-Si) using a high voltage electron microscope. In Fz-Si, {113} interstitial clusters were formed only near the beam incident surface after a long incubation period, and shrank on subsequent irradiation from the backside of the specimen. In Cz-Si and HT-Fz-Si, {113} interstitial clusters nucleated uniformly throughout the specimen without incubation, and began to shrink under prolonged irradiation at higher electron beam intensity. At lower beam intensity, however, the {113} interstitial cluster grew stably. These results demonstrate that the {113} interstitial cluster cannot grow without a continuous supply of impurities during electron irradiation. Detailed kinetics of {113} interstitial cluster growth and shrinkage in silicon, including the effects of impurities, are proposed. Then, experimental results are analyzed using rate equations based on these kinetics.

  17. Wobbled electronic properties of lithium clusters: Deterministic approach through first principles

    Science.gov (United States)

    Kushwaha, Anoop Kumar; Nayak, Saroj Kumar

    2018-03-01

    The innate tendency to form dendritic growth promoted through cluster formation leading to the failure of a Li-ion battery system have drawn significant attention of the researchers towards the effective destabilization of the cluster growth through selective implementation of electrolytic media such as acetonitrile (MeCN). In the present work, using first principles density functional theory and continuum dielectric model, we have investigated the origin of oscillatory nature of binding energy per atom of Lin (n ≤ 8) under the influence of MeCN. In the gas phase, we found that static mean polarizability is strongly correlated with binding energy and shows oscillatory nature with cluster size due to the open shell of Lin cluster. However, in acetonitrile medium, the binding energy has been correlated with electrostatic Lin -MeCN interaction and it has been found that both of them possess wobbled behavior characterized by the cluster size.

  18. Atomic and electronic structure of neutral and charged SinOm clusters

    International Nuclear Information System (INIS)

    Nayak, S.K.; Rao, B.K.; Khanna, S.N.; Jena, P.

    1998-01-01

    Using molecular orbital approach and the generalized gradient approximation in the density functional theory, we have calculated the equilibrium geometries, binding energies, ionization potentials, and vertical and adiabatic electron affinities of Si n O m clusters (n≤6,m≤12). The calculations were carried out using both Gaussian and numerical form for the atomic basis functions. Both procedures yield very similar results. The bonding in Si n O m clusters is characterized by a significant charge transfer between the Si and O atoms and is stronger than in conventional semiconductor clusters. The bond distances are much less sensitive to cluster size than seen for metallic clusters. Similarly, calculated energy gaps between the highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) of (SiO 2 ) n clusters increase with size while the reverse is the norm in most clusters. The HOMO-LUMO gap decreases as the oxygen content of a Si n O m cluster is lowered eventually approaching the visible range. The photoluminescence and strong size dependence of optical properties of small silica clusters could thus be attributed to oxygen defects. copyright 1998 American Institute of Physics

  19. FACTOR MODEL ASSESSMENT OF THE COMPETITIVE INNOVATION CLUSTERS ELECTRONICS BASED ON ANALYSIS OF THE STAGES OF THEIR LIFE CYCLE

    Directory of Open Access Journals (Sweden)

    A. V. Brykin

    2013-01-01

    Full Text Available The cluster principle development in the world of electronics is one of the most effective examples of high-tech industry. The author considers the possibility of using clusters to modernize the Russian economy.

  20. 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.

  1. Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation

    International Nuclear Information System (INIS)

    Neuscamman, Eric

    2013-01-01

    We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an antisymmetric geminal power reference, two features not present in traditional coupled cluster that facilitate a nearly exact description of the strong electron correlations in minimal-basis N 2 bond breaking. In double-ζ treatments of the HF and H 2 O bond dissociations, where both weak and strong correlations are important, this polynomial cost method proves more accurate than either traditional coupled cluster or complete active space perturbation theory. These preliminary successes suggest a deep connection between the ways in which cluster operators and Jastrow factors encode correlation

  2. [Electronic and structural properties of individual nanometer-size supported metallic clusters

    International Nuclear Information System (INIS)

    Reifenberger, R.

    1993-01-01

    This report summarizes the work performed under contract DOE-FCO2-84ER45162. During the past ten years, our study of electron emission from laser-illuminated field emission tips has taken on a broader scope by addressing problems of direct interest to those concerned with the unique physical and chemical properties of nanometer-size clusters. The work performed has demonstrated that much needed data can be obtained on individual nanometer-size clusters supported on a wide-variety of different substrates. The work was performed in collaboration with R.P. Andres in the School of Chemical Engineering at Purdue University. The Multiple Expansion Cluster Source developed by Andres and his students was essential for producing the nanometer-size clusters studied. The following report features a discussion of these results. This report provides a motivation for studying the properties of nanometer-size clusters and summarizes the results obtained

  3. [Electronic and structural properties of individual nanometer-size supported metallic clusters]. Final performance report

    Energy Technology Data Exchange (ETDEWEB)

    Reifenberger, R.

    1993-09-01

    This report summarizes the work performed under contract DOE-FCO2-84ER45162. During the past ten years, our study of electron emission from laser-illuminated field emission tips has taken on a broader scope by addressing problems of direct interest to those concerned with the unique physical and chemical properties of nanometer-size clusters. The work performed has demonstrated that much needed data can be obtained on individual nanometer-size clusters supported on a wide-variety of different substrates. The work was performed in collaboration with R.P. Andres in the School of Chemical Engineering at Purdue University. The Multiple Expansion Cluster Source developed by Andres and his students was essential for producing the nanometer-size clusters studied. The following report features a discussion of these results. This report provides a motivation for studying the properties of nanometer-size clusters and summarizes the results obtained.

  4. Iterative Stable Alignment and Clustering of 2D Transmission Electron Microscope Images

    Science.gov (United States)

    Yang, Zhengfan; Fang, Jia; Chittuluru, Johnathan; Asturias, Francisco J.; Penczek, Pawel A.

    2012-01-01

    SUMMARY Identification of homogeneous subsets of images in a macromolecular electron microscopy (EM) image data set is a critical step in single-particle analysis. The task is handled by iterative algorithms, whose performance is compromised by the compounded limitations of image alignment and K-means clustering. Here we describe an approach, iterative stable alignment and clustering (ISAC) that, relying on a new clustering method and on the concepts of stability and reproducibility, can extract validated, homogeneous subsets of images. ISAC requires only a small number of simple parameters and, with minimal human intervention, can eliminate bias from two-dimensional image clustering and maximize the quality of group averages that can be used for ab initio three-dimensional structural determination and analysis of macromolecular conformational variability. Repeated testing of the stability and reproducibility of a solution within ISAC eliminates heterogeneous or incorrect classes and introduces critical validation to the process of EM image clustering. PMID:22325773

  5. Electronic properties of large metal clusters in Jellium and pseudo-jellium models

    International Nuclear Information System (INIS)

    Catara, F.; Van Giai, N.; Chomaz, P.

    1994-08-01

    The energy-density functional approach and jellium-like models are used to examine two important electronic properties of metal (Li, Na, K) clusters: their shell and supershell structures, and the behaviour of plasmon energies with increasing cluster sizes. A comparative study is made between predictions of the usual jellium model and those of the pseudo-jellium model where pseudo-Hamiltonians are used. (authors) 10 figs., 5 tabs., 16 refs

  6. Electronic origin of strain effects on solute stabilities in iron

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Wei; Li, Xiangyan; Xu, Yichun, E-mail: xuyichun@issp.ac.cn, E-mail: csliu@issp.ac.cn; Liu, C. S., E-mail: xuyichun@issp.ac.cn, E-mail: csliu@issp.ac.cn [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031 (China); Liang, Yunfeng [Environment and Resource System Engineering, Kyoto University, Kyoto 615-8540 (Japan); Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031 (China)

    2016-08-21

    Nonuniform strain fields might induce the segregation of alloying solutes and ultimately lead to the mechanical performance degradation of body-centered-cubic (bcc) Fe based steels serving in extreme environments, which is worthy of investigation. In this paper, two typical volume-conserving strains, shear strain (SS) and normal strain (NS), are proposed to investigate the strain effects on solute stabilities in bcc iron by first-principles calculations. For solutes in each transition metal group, the calculated substitution energy change due to SS exhibits a linear dependence on the valence d radius of the solutes, and the slope decreases in an exponential manner as a function of the absolute difference between the Watson's electronegativity of iron and the averaged value of each transition metal group. This regularity is attributed to the Pauli repulsion between the solutes and the nearest neighboring Fe ions modulated by the hybridization of valence d bands and concluded to be originated from the characteristics of valence d bonding between the transition-metal solutes and Fe ions under SS. For main-group and post transition-metal solutes, the considerable drop of substitution energy change due to NS is concluded to be originated from the low-energy side shift of the widened valence s and p bands of the solutes. Our results indicate that the stabilities of substitutional solutes in iron under volume-conserving strain directly correlate with the intrinsic properties of the alloying elements, such as the valence d radius and occupancy, having or not having valence s and p bands.

  7. Electron Tomography of Nanoparticle Clusters: Implications for Atmospheric Lifetimes and Radiative Forcing of Soot

    Science.gov (United States)

    vanPoppel, Laura H.; Friedrich, Heiner; Spinsby, Jacob; Chung, Serena H.; Seinfeld, John H.; Buseck, Peter R.

    2005-01-01

    Nanoparticles are ubiquitous in nature. Their large surface areas and consequent chemical reactivity typically result in their aggregation into clusters. Their chemical and physical properties depend on cluster shapes, which are commonly complex and unknown. This is the first application of electron tomography with a transmission electron microscope to quantitatively determine the three-dimensional (3D) shapes, volumes, and surface areas of nanoparticle clusters. We use soot (black carbon, BC) nanoparticles as an example because it is a major contributor to environmental degradation and global climate change. To the extent that our samples are representative, we find that quantitative measurements of soot surface areas and volumes derived from electron tomograms differ from geometrically derived values by, respectively, almost one and two orders of magnitude. Global sensitivity studies suggest that the global burden and direct radiative forcing of fractal BC are only about 60% of the value if it is assumed that BC has a spherical shape.

  8. 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....

  9. Electronic structures and water reactivity of mixed metal sulfide cluster anions

    Energy Technology Data Exchange (ETDEWEB)

    Saha, Arjun; Raghavachari, Krishnan [Department of Chemistry, Indiana University, Bloomington, Indiana 47405 (United States)

    2014-08-21

    The electronic structures and chemical reactivity of the mixed metal sulfide cluster anion (MoWS{sub 4}{sup −}) have been investigated with density functional theory. Our study reveals the presence of two almost isoenergetic structural isomers, both containing two bridging sulfur atoms in a quartet state. However, the arrangement of the terminal sulfur atoms is different in the two isomers. In one isomer, the two metals are in the same oxidation state (each attached to one terminal S). In the second isomer, the two metals are in different oxidation states (with W in the higher oxidation state attached to both terminal S). The reactivity of water with the two lowest energy isomers has also been studied, with an emphasis on pathways leading to H{sub 2} release. The reactive behavior of the two isomers is different though the overall barriers in both systems are small. The origin of the differences are analyzed and discussed. The reaction pathways and barriers are compared with the corresponding behavior of monometallic sulfides (Mo{sub 2}S{sub 4}{sup −} and W{sub 2}S{sub 4}{sup −}) as well as mixed metal oxides (MoWO{sub 4}{sup −})

  10. A Multidisciplinary Investigation of a Polycythemia Vera Cancer Cluster of Unknown Origin

    Science.gov (United States)

    Seaman, Vincent; Dearwent, Steve M; Gable, Debra; Lewis, Brian; Metcalf, Susan; Orloff, Ken; Tierney, Bruce; Zhu, Jane; Logue, James; Marchetto, David; Ostroff, Stephen; Hoffman, Ronald; Xu, Mingjiang; Carey, David; Erlich, Porat; Gerhard, Glenn; Roda, Paul; Iannuzzo, Joseph; Lewis, Robert; Mellow, John; Mulvihill, Linda; Myles, Zachary; Wu, Manxia; Frank, Arthur; Gross-Davis, Carol Ann; Klotz, Judith; Lynch, Adam; Weissfeld, Joel; Weinberg, Rona; Cole, Henry

    2010-01-01

    Cancer cluster investigations rarely receive significant public health resource allocations due to numerous inherent challenges and the limited success of past efforts. In 2008, a cluster of polycythemia vera, a rare blood cancer with unknown etiology, was identified in northeast Pennsylvania. A multidisciplinary group of federal and state agencies, academic institutions, and local healthcare providers subsequently developed a multifaceted research portfolio designed to better understand the cause of the cluster. This research agenda represents a unique and important opportunity to demonstrate that cancer cluster investigations can produce desirable public health and scientific outcomes when necessary resources are available. PMID:20617023

  11. Estimating Origin-Destination Matrices Using AN Efficient Moth Flame-Based Spatial Clustering Approach

    Science.gov (United States)

    Heidari, A. A.; Moayedi, A.; Abbaspour, R. Ali

    2017-09-01

    Automated fare collection (AFC) systems are regarded as valuable resources for public transport planners. In this paper, the AFC data are utilized to analysis and extract mobility patterns in a public transportation system. For this purpose, the smart card data are inserted into a proposed metaheuristic-based aggregation model and then converted to O-D matrix between stops, since the size of O-D matrices makes it difficult to reproduce the measured passenger flows precisely. The proposed strategy is applied to a case study from Haaglanden, Netherlands. In this research, moth-flame optimizer (MFO) is utilized and evaluated for the first time as a new metaheuristic algorithm (MA) in estimating transit origin-destination matrices. The MFO is a novel, efficient swarm-based MA inspired from the celestial navigation of moth insects in nature. To investigate the capabilities of the proposed MFO-based approach, it is compared to methods that utilize the K-means algorithm, gray wolf optimization algorithm (GWO) and genetic algorithm (GA). The sum of the intra-cluster distances and computational time of operations are considered as the evaluation criteria to assess the efficacy of the optimizers. The optimality of solutions of different algorithms is measured in detail. The traveler's behavior is analyzed to achieve to a smooth and optimized transport system. The results reveal that the proposed MFO-based aggregation strategy can outperform other evaluated approaches in terms of convergence tendency and optimality of the results. The results show that it can be utilized as an efficient approach to estimating the transit O-D matrices.

  12. ESTIMATING ORIGIN-DESTINATION MATRICES USING AN EFFICIENT MOTH FLAME-BASED SPATIAL CLUSTERING APPROACH

    Directory of Open Access Journals (Sweden)

    A. A. Heidari

    2017-09-01

    Full Text Available Automated fare collection (AFC systems are regarded as valuable resources for public transport planners. In this paper, the AFC data are utilized to analysis and extract mobility patterns in a public transportation system. For this purpose, the smart card data are inserted into a proposed metaheuristic-based aggregation model and then converted to O-D matrix between stops, since the size of O-D matrices makes it difficult to reproduce the measured passenger flows precisely. The proposed strategy is applied to a case study from Haaglanden, Netherlands. In this research, moth-flame optimizer (MFO is utilized and evaluated for the first time as a new metaheuristic algorithm (MA in estimating transit origin-destination matrices. The MFO is a novel, efficient swarm-based MA inspired from the celestial navigation of moth insects in nature. To investigate the capabilities of the proposed MFO-based approach, it is compared to methods that utilize the K-means algorithm, gray wolf optimization algorithm (GWO and genetic algorithm (GA. The sum of the intra-cluster distances and computational time of operations are considered as the evaluation criteria to assess the efficacy of the optimizers. The optimality of solutions of different algorithms is measured in detail. The traveler's behavior is analyzed to achieve to a smooth and optimized transport system. The results reveal that the proposed MFO-based aggregation strategy can outperform other evaluated approaches in terms of convergence tendency and optimality of the results. The results show that it can be utilized as an efficient approach to estimating the transit O-D matrices.

  13. EVIDENCE FOR AN ACCRETION ORIGIN FOR THE OUTER HALO GLOBULAR CLUSTER SYSTEM OF M31

    International Nuclear Information System (INIS)

    Mackey, A. D.; Huxor, A. P.; Ferguson, A. M. N.; Irwin, M. J.; Chapman, S. C.; Tanvir, N. R.; McConnachie, A. W.; Ibata, R. A.; Lewis, G. F.

    2010-01-01

    We use a sample of newly discovered globular clusters from the Pan-Andromeda Archaeological Survey (PAndAS) in combination with previously cataloged objects to map the spatial distribution of globular clusters in the M31 halo. At projected radii beyond ∼30 kpc, where large coherent stellar streams are readily distinguished in the field, there is a striking correlation between these features and the positions of the globular clusters. Adopting a simple Monte Carlo approach, we test the significance of this association by computing the probability that it could be due to the chance alignment of globular clusters smoothly distributed in the M31 halo. We find that the likelihood of this possibility is low, below 1%, and conclude that the observed spatial coincidence between globular clusters and multiple tidal debris streams in the outer halo of M31 reflects a genuine physical association. Our results imply that the majority of the remote globular cluster system of M31 has been assembled as a consequence of the accretion of cluster-bearing satellite galaxies. This constitutes the most direct evidence to date that the outer halo globular cluster populations in some galaxies are largely accreted.

  14. Interaction of electrons with biomolecules and development of a helium cluster source

    International Nuclear Information System (INIS)

    Denifl, S.

    2004-07-01

    In the main part of the present work electron interaction (attachment/ionization) with molecules of biological relevance has been studied in the electron energy range from about 0 to 70 eV. For these measurements a crossed neutral / high resolution electron beams apparatus in conjunction with a quadrupole mass spectrometer has been used. The present work should evaluate the description of the damage induced by high energy radiation since low secondary electrons with energies below 20 eV are created in a large amount in the interaction of the primary radiation with cell compounds. Thus dissociative electron attachment (DEA) and electron impact ionization near the threshold of biomulecules has been studied below 20 eV under isolated conditions. DEA to the DNA/RNA molecules thymine, cytosine and uracil has been carried out. As for most of the recently studied simple biomolecules (like isolated DNA bases, amino acids and sugars) no parent ion has been observed. It turned out that the most abundant fragment ions for DNA/RNA bases are the dehydrogenated bases. In addition to DNA/RNA bases also electron interaction with 6-Chlorouracil has been studied. Another part of this thesis is the construction of a He cluster source. Helium clusters are most difficult to produce as temperatures of about 10 K have to be reached in the stagnation chamber at the stagnation pressure of about 20 bar. The newly developed source allows achieving stagnation conditions for a helium cluster production. (author)

  15. Risk perception of aquatic pollution originated from chemical industry clusters in the coastal area of Jiangsu province, China.

    Science.gov (United States)

    Yao, Hong; Liu, Bo; You, Zhen; Zhao, Li

    2018-02-01

    According to "the Layout Scheme of the Chemical Industry in Jiangsu Province From 2016 to 2030" and "the Development Planning in the Coastal Area of Jiangsu Province, China," several chemical industry clusters will be located in the coastal area of Jiangsu province, China, and the risk of surface water pollution will be inevitably higher in the densely populated region. To get to know the risk acceptance level of the residents near the clusters, public perception was analyzed from the five risk factors: the basic knowledge about the pollution, the negative effects on aquatic environment imposed by the clusters, the positive effects brought by the clusters, the trust of controlling aquatic pollution, and the acceptance of the clusters. Twenty-four statements were screened out to describe the five factors, and about 600 residents were covered in three typical clusters surveyed. On the whole, the youth showed a higher interest on the survey, and middle-aged people were likely to be more concerned about aquatic pollution incident. There was no significant difference on risk perception of the three clusters. The respondents investigated had good knowledge background on aquatic pollution and the residents identified with the benefits brought by the clusters. They were weak in risk awareness of pollution originated from the chemical enterprises' groups. Although the respondents regarded that chemical industry clusters did not expose all points of pollutants' generation to the public, they inclined to trust the administration agencies on controlling the pollution and welcome the construction of chemical clusters in their dwelling cities. Besides, risk perception showed obvious spatial distribution. The closer were the samples' sites to the clusters and the rivers receiving pollutants, the higher were the residents' perceived risk, benefit, and trust. However, there was no identical spatial difference on risk acceptance, which might be comprehensively influenced by various

  16. Electronic and magnetic properties of 3d transition metal-doped strontium clusters: Prospective magnetic superatoms

    International Nuclear Information System (INIS)

    Chauhan, Vikas; Sen, Prasenjit

    2013-01-01

    Highlights: • Structural, electronic and magnetic properties of TM-Sr clusters are studied using DFT methods. • CrSr 9 and MnSr 10 have enhanced stability in the CrSr n and MnSrn series. • These two clusters behave as magnetic superatoms. • A qualitative understanding of the magnetic coupling between two superatom units is offered. • Reactivity of these superatoms to molecular oxygen also studied. - Abstract: Structural, electronic and magnetic properties of 3d transition metal doped strontium clusters are studied using first-principles electronic structure methods based on density functional theory. Clusters with enhanced kinetic and thermodynamic stability are identified by studying their hardness, second order energy difference and adiabatic spin excitation energy. CrSr 9 and MnSr 10 are found to have enhanced stability. They retain their structural identities in assemblies, and are classified as magnetic superatoms. A qualitative understanding of the magnetic coupling between two cluster units is arrived at. Reactivity of these superatoms with O 2 molecule is also studied. Prospects for using these magnetic superatoms in applications are discussed

  17. Ab initio theoretical calculations of the electronic excitation energies of small water clusters.

    Science.gov (United States)

    Tachikawa, Hiroto; Yabushita, Akihiro; Kawasaki, Masahiro

    2011-12-14

    A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H(2)O)(n) (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H(2)O)(n), (1)B(1)←(1)A(1), are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results.

  18. Effect of cluster environment on the electron attachment to 2-nitrophenol

    Czech Academy of Sciences Publication Activity Database

    Kočišek, Jaroslav; Grygoryeva, Kateřina; Lengyel, Jozef; Fárník, Michal; Fedor, Juraj

    2016-01-01

    Roč. 70, č. 4 (2016), s. 98-105 ISSN 1434-6060 R&D Projects: GA ČR GJ16-10995Y; GA ČR GA14-14082S Institutional support: RVO:61388955 Keywords : electron attachment * cluster environment * 2-nitrophenol Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.288, year: 2016

  19. Electronically driven short-range lattice instability: Cluster effects in superconductors

    International Nuclear Information System (INIS)

    Szasz, A.

    1991-01-01

    In the first part of this series, short- and medium-range interactions in superconductors were investigated. In this paper a discussion is made on the cluster-mass dependence of the superconductive transition temperature and the relevant phenomenon of electron localization. A comparison with experiments is given; the predictions fit well to the observations

  20. Point-of-care cluster randomized trial in stroke secondary prevention using electronic health records

    NARCIS (Netherlands)

    Dregan, Alex; van Staa, Tjeerd P; McDermott, Lisa; McCann, Gerard; Ashworth, Mark; Charlton, Judith; Wolfe, Charles D A; Rudd, Anthony; Yardley, Lucy; Gulliford, Martin C

    BACKGROUND AND PURPOSE: The aim of this study was to evaluate whether the remote introduction of electronic decision support tools into family practices improves risk factor control after first stroke. This study also aimed to develop methods to implement cluster randomized trials in stroke using

  1. Cluster Analysis of the Newcastle Electronic Corpus of Tyneside English: A Comparison of Methods

    NARCIS (Netherlands)

    Moisl, Hermann; Jones, Valerie M.

    2005-01-01

    This article examines the feasibility of an empirical approach to sociolinguistic analysis of the Newcastle Electronic Corpus of Tyneside English using exploratory multivariate methods. It addresses a known problem with one class of such methods, hierarchical cluster analysis—that different

  2. Cluster Analysis of the Newcastle Electronic Corpus of Tyneside English: In A Comparison of Methods

    NARCIS (Netherlands)

    Moisl, Hermann; Jones, Valerie M.

    2005-01-01

    This article examines the feasibility of an empirical approach to sociolinguistic analysis of the Newcastle Electronic Corpus of Tyneside English using exploratory multivariate methods. It addresses a known problem with one class of such methods, hierarchical cluster analysis—that different

  3. Fireworks in noble gas clusters a first experiment with the new "free-electron laser"

    CERN Document Server

    2002-01-01

    An international group of scientists has published first experiments carried out using the new soft X-ray free-electron laser (FEL) at the research center DESY in Hamburg, Germany. Using small clusters of noble gas atoms, for the first time, researchers studied the interaction of matter with intense X-ray radiation from an FEL on extremely short time scales (1 page).

  4. 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

  5. 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

  6. ON THE ORIGIN OF HIGH-ALTITUDE OPEN CLUSTERS IN THE MILKY WAY

    Energy Technology Data Exchange (ETDEWEB)

    Martinez-Medina, L. A.; Pichardo, B.; Moreno, E.; Peimbert, A. [Instituto de Astronomía, Universidad Nacional Autónoma de México, A.P. 70-264, 04510, México, D.F., México (Mexico); Velazquez, H., E-mail: lamartinez@astro.unam.mx [Instituto de Astronomía, Universidad Nacional Autónoma de México, Apartado Postal 877, 22860 Ensenada, B.C., México (Mexico)

    2016-01-20

    We present a dynamical study of the effect of the bar and spiral arms on the simulated orbits of open clusters in the Galaxy. Specifically, this work is devoted to the puzzling presence of high-altitude open clusters in the Galaxy. For this purpose we employ a very detailed observationally motivated potential model for the Milky Way and a careful set of initial conditions representing the newly born open clusters in the thin disk. We find that the spiral arms are able to raise an important percentage of open clusters (about one-sixth of the total employed in our simulations, depending on the structural parameters of the arms) above the Galactic plane to heights beyond 200 pc, producing a bulge-shaped structure toward the center of the Galaxy. Contrary to what was expected, the spiral arms produce a much greater vertical effect on the clusters than the bar, both in quantity and height; this is due to the sharper concentration of the mass on the spiral arms, when compared to the bar. When a bar and spiral arms are included, spiral arms are still capable of raising an important percentage of the simulated open clusters through chaotic diffusion (as tested from classification analysis of the resultant high-z orbits), but the bar seems to restrain them, diminishing the elevation above the plane by a factor of about two.

  7. 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.

  8. ON THE ORIGIN OF THE EXTENDED Hα FILAMENTS IN COOLING FLOW CLUSTERS

    International Nuclear Information System (INIS)

    McDonald, Michael; Veilleux, Sylvain; Mushotzky, Richard; Rupke, David S. N.

    2010-01-01

    We present a high spatial resolution Hα survey of 23 cooling flow clusters using the Maryland Magellan Tunable Filter, covering 1-2 orders of magnitude in cooling rate, dM/dt, temperature, and entropy. We find that 8/23 (35%) of our clusters have complex, filamentary morphologies at Hα, while an additional 7/23 (30%) have marginally extended or nuclear Hα emission, in general agreement with previous studies of line emission in cooling flow cluster brightest cluster galaxies. A weak correlation between the integrated near-UV luminosity and the Hα luminosity is also found for our complete sample with a large amount of scatter about the expected relation for photoionization by young stars. We detect Hα emission out to the X-ray cooling radius, but no further, in several clusters and find a strong correlation between the Hα luminosity contained in filaments and the X-ray cooling flow rate of the cluster, suggesting that the warm ionized gas is linked to the cooling flow. Furthermore, we detect a strong enhancement in the cooling properties of the intracluster medium (ICM) coincident with the Hα emission, compared to the surrounding ICM at the same radius. While the filaments in a few clusters may be entrained by buoyant radio bubbles, in general, the radially infalling cooling flow model provides a better explanation for the observed trends. The correlation of the Hα and X-ray properties suggests that conduction may be important in keeping the filaments ionized. The thinness of the filaments suggests that magnetic fields are an important part of channeling the gas and shielding it from the surrounding hot ICM.

  9. Photoinduced electron transfer and solvation in iodide-doped acetonitrile clusters.

    Science.gov (United States)

    Ehrler, Oli T; Griffin, Graham B; Young, Ryan M; Neumark, Daniel M

    2009-04-02

    We have used ultrafast time-resolved photoelectron imaging to measure charge transfer dynamics in iodide-doped acetonitrile clusters I(-)(CH(3)CN)(n) with n = 5-10. Strong modulations of vertical detachment energies were observed following charge transfer from the halide, allowing interpretation of the ongoing dynamics. We observe a sharp drop in the vertical detachment energy (VDE) within 300-400 fs, followed by a biexponential increase that is complete by approximately 10 ps. Comparison to theory suggests that the iodide is internally solvated and that photodetachment results in formation of a diffuse electron cloud in a confined cavity. We interpret the initial drop in VDE as a combination of expansion of the cavity and localization of the excess electron on one or two solvent molecules. The subsequent increase in VDE is attributed to a combination of the I atom leaving the cavity and rearrangement of the acetonitrile molecules to solvate the electron. The n = 5-8 clusters then show a drop in VDE of around 50 meV on a much longer time scale. The long-time VDEs are consistent with those of (CH(3)CN)(n)(-) clusters with internally solvated electrons. Although the excited-state created by the pump pulse decays by emission of a slow electron, no such decay is seen by 200 ps.

  10. Electron irradiation effects in amorphous antimony thin films obtained by cluster-beam deposition

    Energy Technology Data Exchange (ETDEWEB)

    Fuchs, G.; Treilleux, M.; Santos Aires, F.; Cabaud, B.; Melinon, P.; Hoareau, A. (Lyon-1 Univ., 69 - Villeurbanne (France))

    1991-03-01

    In order to understand the differences existing between films obtained with a classical molecular beam deposition (MBD) and the new low-energy cluster beam deposition (LECBD), transmission electron microscopy has been used to characterize the first stages of antimony LECBD. Antimony deposits are discontinuous and amorphous up to 2 nm in thickness. They are formed with isolated amorphous antimony particles surrounded by an amorphous antimony oxide shell. Moreover, under electron beam exposure in the microscope, an amorphous-crystal transformation has been observed in the oxide shell. Electron irradiation induces the formation of a crystallized antimony oxide (Sb{sub 2}O{sub 3}) around the amorphous antimony core. (author).

  11. Gravitational clustering of gaussian density fluctuations: The origin of hierarchy correlations, voids and QN

    International Nuclear Information System (INIS)

    Kashlinsky, A.

    1990-01-01

    We present here a theory of gravitational clustering based only on: i) The assumption that the primordial density fluctuations (PDF) were Gaussian; and ii) identifying galaxies, and groups and clusters of galaxies with regions of PDF whose turn-around time was less than the age of Universe. It is shown that 1) properties of the hierarchy thus produced depend uniquely on the power spectrum P(k) of PDF; 2) the resultant distribution of galaxies and groups and clusters is non-Gaussian; 3) two-point and higher order correlations depend in a complicated, but unique for a given P(k), way on the mass-scales of groups and clusters and, hence, can be used to constrain P(k) on scales from 1 to (50-100) h -1 Mpc on the basis of the available data; 4) expressions for the dimensionless correlation amplitudes Q N can then be computed for the hierarchy - again they depend uniquely on the mass and P(k); 5) statistics of voids in the distribution of galaxies and clusters of various richness/mass can then be used to constrain P(k). We show that the available data on correlation functions and voids are in better agreement with the n=-1 spectrum than with spectra having n>0 on large scales such as cold-dark-matter models. (orig.)

  12. Electronic relaxation dynamics of a metal atom deposited on argon cluster

    International Nuclear Information System (INIS)

    Awali, Slim

    2014-01-01

    This thesis is a study on the interaction between electronically excited atomic states and a non-reactive environment. We have theoretically and experimentally studied situations where a metal atom (Ba or K) is placed in a finite size environment (argon cluster). The presence of the medium affects the electronic levels of the atom. On the other side, the excitation of the atom induces a relaxation dynamics of the electronic energy through the deformation of the cluster. The experimental part of this work focuses on two aspects: the spectroscopy and the dynamics. In both cases a first laser electronically excites the metal atom and the second ionizes the excited system. The observable is the photoelectron spectrum recorded after photoionization and possibly information on the photoion which are also produced. This pump/probe technique, with also two lasers, provide the ultrafast dynamic when the lasers pulses used are of ultrashort (60 fs). The use of nanosecond lasers leads to resonance spectroscopic measurement, unresolved temporally, which give information on the position of the energy levels of the studied system. From a theoretical point-of-view, the excited states of M-Ar n were calculated at the ab initio level, using large core pseudo-potential to limit the active electrons of the metal to valence electrons. The study of alkali metals (potassium) is especially well adapted to this method since only one electron is active. The ab-initio calculation and a Monte-Carlo simulation where coupled to optimize the geometry of the KAr n (n = 1-10) cluster when K is in the ground state of the neutral and the ion, or excited in the 4p or 5s state. Calculations were also conducted in collaboration with B. Gervais (CIMAP, Caen) on KAr n clusters having several tens of argon atoms. Absorption spectra were also calculated. From an experimental point-of-view, we were able to characterize the excited states of potassium and barium perturbed by the clusters. In both cases a

  13. 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.

  14. 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

  15. Ultrashort electromagnetic clusters formation by two-stream superheterodyne free electron lasers

    DEFF Research Database (Denmark)

    Kulish, Viktor V.; Lysenko, Alexander V.; Volk, Iurii I.

    2016-01-01

    A cubic nonlinear self-consistent theory of multiharmonic two-stream superheterodyne free electron lasers (TSFEL) of a klystron type, intended to form powerful ultrashort clusters of an electromagnetic field is constructed. Plural three-wave parametric resonant interactions of wave harmonics have...... been taken into account. An amplitude, phase and spectral analyses of the processes occurring in such devices have been carried out. The conditions necessary for the forming of the ultrashort clusters of an electromagnetic field have been found out. The possibility of the ultrashort electromagnetic...

  16. Probing topological electronic effects in catalysis: thiophene adsorption on NiMoS and CoMoS clusters

    Energy Technology Data Exchange (ETDEWEB)

    Borges Junior, Itamar; Silva, Alexander M., E-mail: itamar@ime.eb.br [Instituto Militar de Engenharia (IME), Rio de Janeiro-RJ (Brazil). Programa de Pos-Graduacao em Engenharia de Defesa

    2012-10-15

    A general two-step theoretical approach to study electronic redistributions in catalytic processes is presented. In the first step, density functional theory (DFT) is used to fully optimize two geometries: the cluster representing the catalyst and the cluster plus adsorbed molecule system. In the second step, the converged electron density is divided into multipoles centered on atomic sites according to a distributed multipole analysis which provides detailed topological information on the charge redistribution of catalyst and molecule before and after adsorption. This approach is applied to thiophene adsorption on the 10{sup -}10 metal edge of Ni(Co)MoS catalysts and compared to the same reaction on bare MoS{sub 2}. Calculated adsorption energies, geometries and multipole analysis indicate weak thiophene chemisorption on both cases. A Coulombic bond model showed that surface metal-sulfur bond strengths in Ni(Co)MoS promoted catalysts are considerably smaller than in bare MoS{sub 2}, thus confirming the origin of the enhancement of hydrodesulfurization (HDS) activity in these catalysts. (author)

  17. The origin of ICM enrichment in the outskirts of present-day galaxy clusters from cosmological hydrodynamical simulations

    Science.gov (United States)

    Biffi, V.; Planelles, S.; Borgani, S.; Rasia, E.; Murante, G.; Fabjan, D.; Gaspari, M.

    2018-05-01

    The uniformity of the intracluster medium (ICM) enrichment level in the outskirts of nearby galaxy clusters suggests that chemical elements were deposited and widely spread into the intergalactic medium before the cluster formation. This observational evidence is supported by numerical findings from cosmological hydrodynamical simulations, as presented in Biffi et al., including the effect of thermal feedback from active galactic nuclei. Here, we further investigate this picture, by tracing back in time the spatial origin and metallicity evolution of the gas residing at z = 0 in the outskirts of simulated galaxy clusters. In these regions, we find a large distribution of iron abundances, including a component of highly enriched gas, already present at z = 2. At z > 1, the gas in the present-day outskirts was distributed over tens of virial radii from the main cluster and had been already enriched within high-redshift haloes. At z = 2, about 40 {per cent} of the most Fe-rich gas at z = 0 was not residing in any halo more massive than 10^{11} h^{-1} M_{⊙} in the region and yet its average iron abundance was already 0.4, w.r.t. the solar value by Anders & Grevesse. This confirms that the in situ enrichment of the ICM in the outskirts of present-day clusters does not play a significant role, and its uniform metal abundance is rather the consequence of the accretion of both low-metallicity and pre-enriched (at z > 2) gas, from the diffuse component and through merging substructures. These findings do not depend on the mass of the cluster nor on its core properties.

  18. Characterization of solvated electrons in hydrogen cyanide clusters: (HCN)n- (n=3, 4)

    Science.gov (United States)

    Wu, Di; Li, Ying; Li, Zhuo; Chen, Wei; Li, Zhi-Ru; Sun, Chia-Chung

    2006-02-01

    Theoretical studies of the solvated electrons (HCN)n- (n =3, 4) reveal a variety of electron trapping possibilities in the (HCN)n (n =3, 4) clusters. Two isomers for (HCN)3- and four isomers for (HCN)4- are obtained at the MP2/aug -cc-pVDZ+dBF (diffusive bond functions) level of theory. In view of vertical electron detachment energies (VDEs) at the CCSD(T) level, the excess electron always "prefers" locating in the center of the system, i.e., the isomer with higher coordination number shows larger VDE value. However, the most stable isomers of the solvated electron state (HCN)3- and (HCN)4- are found to be the linear C∞ν and D∞h structures, respectively, but not the fullyl symmetric structures which have the largest VDE values.

  19. THE PUPPIS CLUSTER OF GALAXIES BEHING THE GALACTIC PLANE AND THE ORIGIN OF THE LOCAL ANOMALY

    NARCIS (Netherlands)

    LAHAV, O; YAMADA, T; SCHARF, C; KRAANKORTEWEG, RC

    1993-01-01

    Recent surveys of galaxies behind the Galactic plane have revealed the Puppis cluster, centred at l approximately 240-degrees, b approximately 0-degrees and redshift cz approximately 1000-2000 km s-1. We supplement the recent 2-Jy IRAS redshift survey of Strauss et al. for absolute value of b >

  20. Close Binaries in the Orion Nebula Cluster: On the Universality of Stellar Multiplicity and the Origin of Field Stars

    Science.gov (United States)

    Duchene, Gaspard; Lacour, Sylvestre; Moraux, Estelle; Bouvier, Jerome; Goodwin, Simon

    2018-01-01

    While stellar multiplicity is an ubiquitous outcome of star formation, there is a clear dichotomy between the multiplicity properties of young (~1 Myr-old) stellar clusters, like the ONC, which host a mostly field-like population of visual binaries, and those of equally young sparse populations, like the Taurus-Auriga region, which host twice as many stellar companions. Two distinct scenarios can account for this observation: one in which different star-forming regions form different number of stars, and one in which multiplicity properties are universal at birth but where internal cluster dynamics destroy many wide binaries. To solve this ambiguity, one must probe binaries that are sufficiently close so as not to be destroyed through interactions with other cluster members. To this end, we have conducted a survey for 10-100 au binaries in the ONC using the aperture masking technique with the VLT adaptive optics system. Among our sample of the 42 ONC members, we discovered 13 companions in this range of projected separations. This is consistent with the companion frequency observed in the Taurus population and twice as high as that observed among field stars. This survey thus strongly supports the idea that stellar multiplicity is characterized by near-universal initial properties that can later be dynamically altered. On the other hand, this exacerbates the question of the origin of field stars, since only clusters much denser than the ONC can effectively destroyed binaries closer than 100 au.

  1. Identification Of Geographical Origin Of Coffee Before And After Roasting By Electronic Noses

    Science.gov (United States)

    Sberveglieri, V.; Concina, I.; Falasconi, M.; Ongo, E.; Pulvirenti, A.; Fava, P.

    2011-09-01

    Geographical origin traceability of food is a relevant issue for both producers' business protection and customers' rights safeguard. Differentiation of coffees on the basis of geographical origin is still a challenging issue, though possible by means of chemical techniques [1]. Between the most widely consumed beverage, coffee is a valuable one, with an aroma constituted by hundreds of volatiles [2]. Since the final global volatile composition is also determined by the cultivation climatic conditions, Electronic Noses (ENs) could be interesting candidates for distinguishing the geographical provenience by exploiting differences in chemical volatile profile. The present investigation is directed toward the characterization of green and roasted coffees samples according to their geographical origin.

  2. 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.

  3. 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.

  4. Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Bo; Govind, Niranjan; Apra, Edoardo; Klemm, Michael; Hammond, Jeff R.; Kowalski, Karol

    2017-02-03

    In this paper we apply equation-of-motion coupled cluster (EOMCC) methods in studies of vertical ionization potentials (IP) and electron affinities (EA) for sin- gled walled carbon nanotubes. EOMCC formulations for ionization potentials and electron affinities employing excitation manifolds spanned by single and double ex- citations (IP/EA-EOMCCSD) are used to study IPs and EAs of nanotubes as a function of nanotube length. Several armchair nanotubes corresponding to C20nH20 models with n = 2 - 6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C20nH20 systems remains, to a large extent, independent of nanotube length. We also compare IP/EA- EOMCCSD results with those obtained with the coupled cluster models with single and double excitations corrected by perturbative triples, CCSD(T), and density func- tional theory (DFT) using global and range-separated hybrid exchange-correlation functionals.

  5. Electron-induced hydrogen loss in uracil in a water cluster environment

    International Nuclear Information System (INIS)

    Smyth, M.; Kohanoff, J.; Fabrikant, I. I.

    2014-01-01

    Low-energy electron-impact hydrogen loss due to dissociative electron attachment (DEA) to the uracil and thymine molecules in a water cluster environment is investigated theoretically. Only the A ′ -resonance contribution, describing the near-threshold behavior of DEA, is incorporated. Calculations are based on the nonlocal complex potential theory and the multiple scattering theory, and are performed for a model target with basic properties of uracil and thymine, surrounded by five water molecules. The DEA cross section is strongly enhanced when the attaching molecule is embedded in a water cluster. This growth is due to two effects: the increase of the resonance lifetime and the negative shift in the resonance position due to interaction of the intermediate negative ion with the surrounding water molecules. A similar effect was earlier found in DEA to chlorofluorocarbons

  6. Electron-induced hydrogen loss in uracil in a water cluster environment

    Energy Technology Data Exchange (ETDEWEB)

    Smyth, M.; Kohanoff, J. [Atomistic Simulation Centre, Queen' s University Belfast, Belfast BT7 1NN, Northern Ireland (United Kingdom); Fabrikant, I. I., E-mail: ifabrikant1@unl.edu [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588, USA and Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)

    2014-05-14

    Low-energy electron-impact hydrogen loss due to dissociative electron attachment (DEA) to the uracil and thymine molecules in a water cluster environment is investigated theoretically. Only the A{sup ′}-resonance contribution, describing the near-threshold behavior of DEA, is incorporated. Calculations are based on the nonlocal complex potential theory and the multiple scattering theory, and are performed for a model target with basic properties of uracil and thymine, surrounded by five water molecules. The DEA cross section is strongly enhanced when the attaching molecule is embedded in a water cluster. This growth is due to two effects: the increase of the resonance lifetime and the negative shift in the resonance position due to interaction of the intermediate negative ion with the surrounding water molecules. A similar effect was earlier found in DEA to chlorofluorocarbons.

  7. Origin,

    Directory of Open Access Journals (Sweden)

    Artur de Vargas Giorgi

    2011-02-01

    Full Text Available This essay tightens the “origin” concept, its manifestation through puzzles and their relationship to techniques of reproduction. Contrary to the hegemonic critique of aesthetic and cultural objects – critique that, settled on the appearance and notions of identity, tradition, canon, etc., undervalues the reproductions of "originals" –, the aim is to deliver these objects from formal hierarchization dispositives, that is, release them of what is ideal and positively imposed, so that the reproducibility is potentiated as producer of singularities, of apparitions. The effort is to keep the undecided character of puzzles (bodies, texts, images in which the origin is manifest, so that the logic of the spectacle is reverted into sense opening, instance in which the aesthetic becomes a “performance” before contemporary complexity. With the reproducibility, an origin survives in passage: continually restored, but incomplete, present in trace, in absence.

  8. Origin of the main deep electron trap in electron irradiated InP

    International Nuclear Information System (INIS)

    Sibille, A.

    1986-01-01

    The electrical activity and annealing behavior of the main electron trap in electron irradiated InP p + n junctions has been investigated. A very marked depth dependence of the annealing rate has been found. Moreover, this center apparently acts as if it were a deep donor, leading to an increase of carrier concentration on the n side. All these results are coherently interpreted with a model in terms of radiation defect D(P) (phosphorus interstitial or vacancy), residual shallow acceptor complexing, the final annealing resulting from a dissociation of the complex followed by a diffusion and either recapture or annihilation of D(P)

  9. Equilibrium geometries, electronic and magnetic properties of small AunNi- (n = 1-9) clusters

    Science.gov (United States)

    Tang, Cui-Ming; Chen, Xiao-Xu; Yang, Xiang-Dong

    2014-05-01

    Geometrical, electronic and magnetic properties of small AunNi- (n = 1-9) clusters have been investigated based on density functional theory (DFT) at PW91P86 level. An extensive structural search shows that the relative stable structures of AunNi- (n = 1-9) clusters adopt 2D structure for n = 1-5, 7 and 3D structure for n = 6, 8-9. And the substitution of a Ni atom for an Au atom in the Au-n+1 cluster obviously changes the structure of the host cluster. Moreover, an odd-even alternation phenomenon has been found for HOMO-LUMO energy gaps, indicating that the relative stable structures of the AunNi- clusters with odd-numbered gold atoms have a higher relative stability. Finally, the natural population analysis (NPA) and the vertical detachment energies (VDE) are studied, respectively. The theoretical values of VDE are reported for the first time to our best knowledge.

  10. Implementation of K-Means Clustering Method for Electronic Learning Model

    Science.gov (United States)

    Latipa Sari, Herlina; Suranti Mrs., Dewi; Natalia Zulita, Leni

    2017-12-01

    Teaching and Learning process at SMK Negeri 2 Bengkulu Tengah has applied e-learning system for teachers and students. The e-learning was based on the classification of normative, productive, and adaptive subjects. SMK Negeri 2 Bengkulu Tengah consisted of 394 students and 60 teachers with 16 subjects. The record of e-learning database was used in this research to observe students’ activity pattern in attending class. K-Means algorithm in this research was used to classify students’ learning activities using e-learning, so that it was obtained cluster of students’ activity and improvement of student’s ability. Implementation of K-Means Clustering method for electronic learning model at SMK Negeri 2 Bengkulu Tengah was conducted by observing 10 students’ activities, namely participation of students in the classroom, submit assignment, view assignment, add discussion, view discussion, add comment, download course materials, view article, view test, and submit test. In the e-learning model, the testing was conducted toward 10 students that yielded 2 clusters of membership data (C1 and C2). Cluster 1: with membership percentage of 70% and it consisted of 6 members, namely 1112438 Anggi Julian, 1112439 Anis Maulita, 1112441 Ardi Febriansyah, 1112452 Berlian Sinurat, 1112460 Dewi Anugrah Anwar and 1112467 Eka Tri Oktavia Sari. Cluster 2:with membership percentage of 30% and it consisted of 4 members, namely 1112463 Dosita Afriyani, 1112471 Erda Novita, 1112474 Eskardi and 1112477 Fachrur Rozi.

  11. Original article Depressive symptom clusters among the elderly: a longitudinal study of course and its correlates

    Directory of Open Access Journals (Sweden)

    Aleksandra Kroemeke

    2014-11-01

    Full Text Available Background The longitudinal course of depressive symptoms among the elderly was examined over a one-month follow-up period. The aim of the study was to identify clusters of change as well as their correlates, including demographic variables and coping strategies (brooding, reflection, co-rumination, and positive reappraisal. Participants and procedure Two hundred and seventy-seven seniors (age 77.39 ±9.20 years, 67.50% women were assessed twice within one month with the 11-item version of the Centre for Epidemiological Studies Depression Scale. Demographic and clinical characteristics were measured at baseline together with coping strategies. Selected items from Ruminative Response Styles (brooding, reflection, the Co-Rumination Questionnaire (co-rumination, and mini-COPE (positive reframing were used. Results On the basis of a two-step cluster analysis, four clusters of depression course were recognized: low stable (n = 53, medium stable (n = 101, high increasing (n = 69, and very high stable (n = 54. Multinomial logistic regression analyses showed that higher number of diseases, higher brooding and lower positive reappraisal were associated with increased likelihood of belonging to the higher symptom groups. No significant gender effect was noted. Conclusions A non-clinical sample of older people appeared to be heterogeneous regarding symptoms of depression and its course. However, only 19.00% of participants reported a low level of depression. Strategies of coping with health concerns may play a significant role here, as brooding and positive reappraisal significantly differentiate between clusters of low stable and high stable symptoms, even after control for a proxy of objective health status.

  12. 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 ...

  13. 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.

  14. 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.

  15. Spike timing-dependent plasticity as the origin of the formation of clustered synaptic efficacy engrams

    Directory of Open Access Journals (Sweden)

    Nicolangelo L Iannella

    2010-07-01

    Full Text Available Synapse location, dendritic active properties and synaptic plasticity are all known to play some role in shaping the different input streams impinging onto a neuron. It remains unclear however, how the magnitude and spatial distribution of synaptic efficacies emerge from this interplay. Here, we investigate this interplay using a biophysically detailed neuron model of a reconstructed layer 2/3 pyramidal cell and spike timing-dependent plasticity (STDP. Specifically, we focus on the issue of how the efficacy of synapses contributed by different input streams are spatially represented in dendrites after STDP learning. We construct a simple feed forward network where a detailed model neuron receives synaptic inputs independently from multiple yet equally sized groups of afferent fibres with correlated activity, mimicking the spike activity from different neuronal populations encoding, for example, different sensory modalities. Interestingly, ensuing STDP learning, we observe that for all afferent groups, STDP leads to synaptic efficacies arranged into spatially segregated clusters effectively partitioning the dendritic tree. These segregated clusters possess a characteristic global organisation in space, where they form a tessellation in which each group dominates mutually exclusive regions of the dendrite.Put simply, the dendritic imprint from different input streams left after STDP learning effectively forms what we term a dendritic efficacy mosaic. Furthermore, we show how variations of the inputs and STDP rule affect such an organization. Our model suggests that STDP may be an important mechanism for creating a clustered plasticity engram, which shapes how different input streams are spatially represented in dendrite.

  16. Cluster perturbation theory for calculation of electronic properties of ensembles of metal nanoclusters

    Science.gov (United States)

    Zhumagulov, Yaroslav V.; Krasavin, Andrey V.; Kashurnikov, Vladimir A.

    2018-05-01

    The method is developed for calculation of electronic properties of an ensemble of metal nanoclusters with the use of cluster perturbation theory. This method is applied to the system of gold nanoclusters. The Greens function of single nanocluster is obtained by ab initio calculations within the framework of the density functional theory, and then is used in Dyson equation to group nanoclusters together and to compute the Greens function as well as the electron density of states of the whole ensemble. The transition from insulator state of a single nanocluster to metallic state of bulk gold is observed.

  17. Theoretical study of electronic and dynamic properties of simple metal clusters in jellium model

    International Nuclear Information System (INIS)

    El-Amine Madjet, M.

    1994-01-01

    We have studied the electronic properties of alkali-metal clusters in various theoretical approximations and in the framework of the spherical jellium model. We have investigated the ground state properties of alkali clusters both in the LDA (local density approximation) and in HF (Hartree-Fock) theory. We have compared the LDA predictions of the ground state properties to predictions obtained within the HF theory. Such a comparison permitted us to check the validity of the local density functional theory in describing the ground state of a finite fermion system. For the study of collective dipolar excitations in clusters, we have considered an electromagnetic excitation. We have investigated the collective modes in the following approximations: random phase approximation (RPA), time-dependent local-density approximation (TDLDA) and the sum-rules approach. An assessment of the approximation for the continuum state within the RPA is made by comparing with TDLDA calculations for the static and dynamic electronic properties. The comparative study that we have done on the exchange-correlation effects on the electronic and optical properties have shown that the discrepancies with measured data are due mostly to the jellium approximation for the ionic background. (author). 69 refs., 30 figs., 18 tabs

  18. Origin of the Differential Fluxes of Low-energy Electrons in the Inner Heliosheath

    Energy Technology Data Exchange (ETDEWEB)

    Fahr, H. J. [Argelander Institut für Astronomie, Universität Bonn, Auf dem Hügel 71, 53121 Bonn (Germany); Krimigis, S. M. [Office of Space Research and Technology, Academy of Athens, 10679 Athens (Greece); Fichtner, H.; Scherer, K.; Sylla, A. [Institut für Theoretische Physik IV, Ruhr-Universität Bochum, 44780 Bochum (Germany); Ferreira, S. E. S.; Potgieter, M. S., E-mail: hf@tp4.rub.de [Centre for Space Research, North-West University, 2520 Potchefstroom (South Africa)

    2017-10-10

    The study addresses the question of the origin of low-energy electrons measured by Voyager 1 in the multi-keV range in the inner heliosheath. It intends to demonstrate that the observed keV-fluxes of electrons are consistent with their transmission through the termination shock under the influence of the associated electrostatic field. A power-law representation of the electron velocity distribution just downstream of the solar wind termination shock is motivated and formulated in terms of a so-called κ -distribution function. From this initial function spectral electron fluxes in the range 40–70 keV are derived and compared to the data. It is shown that with κ -values between 7 and 8 the data can be satisfactorily explained. Given these comparatively high κ -values, it is concluded that the electron distribution just downstream of the termination shock relaxes toward but does not reach a Maxwellian shape in the inner heliosheath.

  19. The analysis for energy distribution and biological effects of the clusters from electrons in the tissue equivalent material

    International Nuclear Information System (INIS)

    Zhang Wenzhong; Guo Yong; Luo Yisheng; Wang Yong

    2004-01-01

    Objective: To study energy distribution of the clusters from electrons in the tissue equivalent material, and discuss the important aspects of these clusters on inducing biological effects. Methods: Based on the physical mechanism for electrons interacting with tissue equivalent material, the Monte Carlo (MC) method was used. The electron tracks were lively simulated on an event-by-event (ionization, excitation, elastic scattering, Auger electron emission) basis in the material. The relevant conclusions were drawn from the statistic analysis of these events. Results: The electrons will deposit their energy in the form (30%) of cluster in passing through tissue equivalent material, and most clusters (80%) have the energy amount of more than 50 eV. The cluster density depends on its diameter and energy of electrons, and the deposited energy in the cluster depends on the type and energy of radiation. Conclusion: The deposited energy in cluster is the most important factor in inducing all sort of lesions on DNA molecules in tissue cells

  20. Electron irradiation effects and recovery of defect clusters in TiC through high voltage electron microscope

    International Nuclear Information System (INIS)

    Iseki, Michio; Kirihara, Tomoo; Ushijima, Susumu; Ohashi, Hideki.

    1984-01-01

    Titanium carbide(TiCsub(0.8)) prepared by plasma-jet melting was irradiated to an electron dose less than 6x10 26 e/m 2 from room temperature to 800 0 C. The number density and average size of the defect clusters formed at irradiation temperatures below 400 0 C were less than those formed above 600 0 C. Since TiCsub(0.8) has an order structure of carbon below around 600 0 C, the ordered phase is more resistant to radiation than the disordered one in higher temperatures. The clusters decrease in number density and develop to dislocation loops during post irradiation annealing above 1,000 0 C. The burgers vector of the loops was determined as a/2 . There were two temperature region for the recovery of the defect clusters. It is conceivable that the first one appeared in the temperature region around 600 0 C caused by migration of carbon vacancies, and the second one appeared above 1,000 0 C by migration of titanium vacancies. (author)

  1. A marked concentration of galaxy clusters: is this the origin of large-scale motions?

    International Nuclear Information System (INIS)

    Scaramella, R.; Baiesi-Pillastrini, G.; Vettolani, G.; Zamorani, G.

    1989-01-01

    The distances and velocities of 400 elliptical galaxies, out to redshifts equivalent to recession velocities of ∼ 6,000 km s -1 , suggest that the peculiar velocities obtained by subtraction of the general cosmological expansion are best fitted by a flow induced by a 'great attractor', a large mass of 5.4 x 10 16 M solar and centred on galactic longitude l = 307 0 and latitude b = 9 0 at a distance R m = 4,350 ± 350 km s -1 . A redshift survey of ∼ 900 galaxies shows that the excess galaxy number counts in this direction are due to two substantial concentrations of galaxies at recession velocities υ ∼ 3,000 km s -1 and 4,500 km s -1 . Here we show that in roughly the same direction there is also a very rich concentration of galaxy clusters which may have a considerable dynamical influence. The estimated redshift distances of these clusters range from 3,000 to 20,000 km s -1 , with a main complex at υ ∼ 14,000 km s -1 . The barycentre of this concentration lies ∼ 25 0 away from the cosmic microwave background dipole, and ∼ 10 0 away from the latest reported position of the Great Attractor. (author)

  2. New insights into the origin and evolution of the old, metal-rich open cluster NGC 6791

    Science.gov (United States)

    Martinez-Medina, Luis A.; Gieles, Mark; Pichardo, Barbara; Peimbert, Antonio

    2018-02-01

    NGC 6791 is one of the most studied open clusters, it is massive (˜5000 M⊙), located at the solar circle, old (˜8 Gyr) and yet the most metal-rich cluster ([Fe/H] ≃ 0.4) known in the Milky Way. By performing an orbital analysis within a Galactic model including spiral arms and a bar, we found that it is plausible that NGC 6791 formed in the inner thin disc or in the bulge, and later displaced by radial migration to its current orbit. We apply different tools to simulate NGC 6791, including direct N-body summation in time-varying potentials, to test its survivability when going through different Galactic environments. In order to survive the 8-Gyr journey moving on a migrating orbit, NGC 6791 must have been more massive, M0 ≥ 5 × 104 M⊙, when formed. We find independent confirmation of this initial mass in the stellar mass function, which is observed to be flat; this can only be explained if the average tidal field strength experienced by the cluster is stronger than what it is at its current orbit. Therefore, the birth place and journeys of NGC 6791 are imprinted in its chemical composition, in its mass-loss and in its flat stellar mass function, supporting its origin in the inner thin disc or in the bulge.

  3. Independent center, independent electron approximation for dynamics of molecules and clusters

    International Nuclear Information System (INIS)

    McGuire, J.H.; Straton, J.C.; Wang, J.; Wang, Y.D.; Weaver, O.L.; Corchs, S.E.; Rivarola, R.D.

    1996-01-01

    A formalism is developed for evaluating probabilities and cross sections for multiple-electron transitions in scattering of molecules and clusters by charged collision partners. First, the molecule is divided into subclusters each made up of identical centers (atoms). Within each subcluster coherent scattering from identical centers may lead to observable phase terms and a geometrical structure factor. Then, using a mean field approximation to describe the interactions between centers we obtain A I ∼ summation k product ke iδ k I A Ik . Second, the independent electron approximation for each center may be obtained by neglecting the correlation between electrons in each center. The probability amplitude for each center is then a product of single electron transition probability amplitudes, a Ik i , i.e. A Ik ≅ product iaik i . Finally, the independent subcluster approximation is introduced by neglecting the interactions between different subclusters in the molecule or cluster. The total probability amplitude then reduces to a simple product of amplitudes for each subcluster, A≅ product IAI . Limitations of this simple approximation are discussed. copyright 1996 American Institute of Physics

  4. 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

  5. Deuterium trapping at vacancy clusters in electron/neutron-irradiated tungsten studied by positron annihilation spectroscopy

    Science.gov (United States)

    Toyama, T.; Ami, K.; Inoue, K.; Nagai, Y.; Sato, K.; Xu, Q.; Hatano, Y.

    2018-02-01

    Deuterium trapping at irradiation-induced defects in tungsten, a candidate material for plasma facing components in fusion reactors, was revealed by positron annihilation spectroscopy. Pure tungsten was electron-irradiated (8.5 MeV at ∼373 K and to a dose of ∼1 × 10-3 dpa) or neutron-irradiated (at 573 K to a dose of ∼0.3 dpa), followed by post-irradiation annealing at 573 K for 100 h in deuterium gas of ∼0.1 MPa. In both cases of electron- or neutron-irradiation, vacancy clusters were found by positron lifetime measurements. In addition, positron annihilation with deuterium electrons was demonstrated by coincidence Doppler broadening measurements, directly indicating deuterium trapping at vacancy-type defects. This is expected to cause significant increase in deuterium retention in irradiated-tungsten.

  6. Measuring the Density of a Molecular Cluster Injector via Visible Emission from an Electron Beam

    Energy Technology Data Exchange (ETDEWEB)

    Lundberg, D. P.; Kaita, R.; Majeski, R. M.; Stotler, D. P.

    2010-06-28

    A method to measure the density distribution of a dense hydrogen gas jet is pre- sented. A Mach 5.5 nozzle is cooled to 80K to form a flow capable of molecular cluster formation. A 250V, 10mA electron beam collides with the jet and produces Hα emission that is viewed by a fast camera. The high density of the jet, several 1016cm-3, results in substantial electron depletion, which attenuates the Hα emission. The attenuated emission measurement, combined with a simplified electron-molecule collision model, allows us to determine the molecular density profile via a simple iterative calculation.

  7. Electron-ion collision rates in atomic clusters irradiated by femtosecond laser pulses

    International Nuclear Information System (INIS)

    Moll, M; Hilse, P; Schlanges, M; Bornath, Th; Krainov, V P

    2010-01-01

    In atomic clusters irradiated by femtosecond laser pulses, plasmas with high density and high temperature are created. The heating is mainly caused by inverse bremsstrahlung, i.e. determined by electron-ion collisions. In the description of the scattering of electrons on noble gas ions in such plasmas, it is important to account for the inner structure of the ions and the screening by the surrounding plasma medium which can be accomplished by using suitable model potentials. In the wide parameter range met in experiments, the Born approximation is not applicable. Instead, the electron-ion collision frequency is calculated on the basis of classical momentum transport cross sections. Results are presented for xenon, krypton and argon ions in different charge states. A comparison of these results to those for the scattering on Coulomb particles with the same charge shows an enhancement of the collision frequency. The Born approximation, however, leads to an overestimation.

  8. 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.

  9. Influence of the electron density on the characteristics of terahertz waves generated under laser–cluster interaction

    Energy Technology Data Exchange (ETDEWEB)

    Frolov, A. A., E-mail: frolov@ihed.ras.ru [Russian Academy of Sciences, Joint Institute for High Temperatures (Russian Federation)

    2016-12-15

    A theory of generation of terahertz radiation under laser–cluster interaction, developed earlier for an overdense cluster plasma [A. A. Frolov, Plasma Phys. Rep. 42. 637 (2016)], is generalized for the case of arbitrary electron density. The spectral composition of radiation is shown to substantially depend on the density of free electrons in the cluster. For an underdense cluster plasma, there is a sharp peak in the terahertz spectrum at the frequency of the quadrupole mode of a plasma sphere. As the electron density increases to supercritical values, this spectral line vanishes and a broad maximum at the frequency comparable with the reciprocal of the laser pulse duration appears in the spectrum. The dependence of the total energy of terahertz radiation on the density of free electrons is analyzed. The radiation yield is shown to increase significantly under resonance conditions, when the laser frequency is close to the eigenfrequency of the dipole or quadrupole mode of a plasma sphere.

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

    KAUST Repository

    Devi, Assa Aravindh Sasikala

    2014-01-01

    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

  11. 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.

  12. 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

  13. Resistivity recovery simulations of electron-irradiated iron: Kinetic Monte Carlo versus cluster dynamics

    International Nuclear Information System (INIS)

    Dalla Torre, J.; Fu, C.-C.; Willaime, F.; Barbu, A.; Bocquet, J.-L.

    2006-01-01

    The isochronal resistivity recovery in high purity α-iron irradiated by electrons was successfully reproduced by a multiscale modelling approach. The stability and mobility of small self-defect clusters determined by ab initio methods were used as input data for an event based Kinetic Monte Carlo (KMC) model, used to explore the defect population evolution during the annealing and to extract the resistivity recovery peaks. In this paper, we investigate the possibility of using an efficient mesoscale model, the Cluster Dynamics (CD), instead of KMC in this approach. The comparison between the two methods for various CD initial conditions shows the importance of spatial correlations between defects, which are neglected in the CD model. However, using appropriate initial conditions, e.g. starting from the concentration of Frenkel pairs after the uncorrelated stage I E , the CD model captures the main characteristics of subsequent defect population evolution, and it can therefore be used for fast and semi-quantitative investigations

  14. On the luminosity function, lifetimes, and origin of blue stragglers in globular clusters

    Science.gov (United States)

    Bailyn, Charles D.; Pinsonneault, Marc H.

    1995-01-01

    We compute theoretical evolutionary tracks of blue stragglers created by mergers. Two formation scenarios are considered: mergers of primordial binaries, and stellar collisions. These two scenarios predict strikingly different luminosity functions, which are potentially distinguishable observationally. Tabulated theoretical luminosity functions and lifetimes are presented for blue stragglers formed under a variety of input conditions. We compare our results with observations of the blue straggler sequences in 47 Tucanae and M3. In the case of 47 Tuc, the luminosity function and the formation rate are compatible with the hypothesis that the blue stragglers formed through the collision of single stars. Mergers of primordial binaries are only marginally cosistent with the data, and a significant enhancement of the collision cross section by binary-single-star encounters appears to be ruled out. In the case of M3, we find that the innermost blue stragglers have a luminosity function significantly different from that of the outer stragglers, thus confirming earlier suggestions that there are two distinct populations of blue stragglers in this cluster. The inner stragglers are preferentially brighter and bluer, as would be expected if they were made by collisions, but there are so many of them that the collision rate would need to be enhanced by interactions involving wide binaries. The luminosity function of the outer stragglers is almost identical to the predictions of mergers from primordial binaries and is inconsistent with the collision hypothesis.

  15. Origin of the turbulent spectra in the high-altitude cusp: Cluster spacecraft observations

    Directory of Open Access Journals (Sweden)

    K. Nykyri

    2006-05-01

    Full Text Available High-resolution magnetic field data from Cluster Flux Gate Magnetometer (FGM and the Spatio-Temporal Analysis of Field Fluctuations (STAFF instruments are used to study turbulent magnetic field fluctuations during the high-altitude cusp crossing on 17 March 2001. Despite the quiet solar wind conditions, the cusp was filled with magnetic field turbulence whose power correlates with the field-aligned ion plasma flux. The magnetic field wave spectra shows power law behavior with both double and single slopes with break in the spectra usually occurring in the vicinity of the local ion cyclotron frequency. Strong peaks in the wave power close to local ion cyclotron frequency were sometimes observed, with secondary peaks at higher harmonics indicative of resonant processes between protons and the waves. We show that the observed spectral break point may be caused partly by damping of obliquely propagating kinetic Alfvén (KAW waves and partly by cyclotron damping of ion cyclotron waves.

  16. Slow Cooling in Low Metallicity Clouds: An Origin of Globular Cluster Bimodality?

    Science.gov (United States)

    Fernandez, Ricardo; Bryan, Greg L.

    2018-05-01

    We explore the relative role of small-scale fragmentation and global collapse in low-metallicity clouds, pointing out that in such clouds the cooling time may be longer than the dynamical time, allowing the cloud to collapse globally before it can fragment. This, we suggest, may help to explain the formation of the low-metallicity globular cluster population, since such dense stellar systems need a large amount of gas to be collected in a small region (without significant feedback during the collapse). To explore this further, we carry out numerical simulations of low-metallicity Bonner-Ebert stable gas clouds, demonstrating that there exists a critical metallicity (between 0.001 and 0.01 Z⊙) below which the cloud collapses globally without fragmentation. We also run simulations including a background radiative heating source, showing that this can also produce clouds that do not fragment, and that the critical metallicity - which can exceed the no-radiation case - increases with the heating rate.

  17. 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.

  18. Heterogeneic dynamics of the structures of multiple gene clusters in two pathogenetically different lines originating from the same phytoplasma.

    Science.gov (United States)

    Arashida, Ryo; Kakizawa, Shigeyuki; Hoshi, Ayaka; Ishii, Yoshiko; Jung, Hee-Young; Kagiwada, Satoshi; Yamaji, Yasuyuki; Oshima, Kenro; Namba, Shigetou

    2008-04-01

    Phytoplasmas are phloem-limited plant pathogens that are transmitted by insect vectors and are associated with diseases in hundreds of plant species. Despite their small sizes, phytoplasma genomes have repeat-rich sequences, which are due to several genes that are encoded as multiple copies. These multiple genes exist in a gene cluster, the potential mobile unit (PMU). PMUs are present at several distinct regions in the phytoplasma genome. The multicopy genes encoded by PMUs (herein named mobile unit genes [MUGs]) and similar genes elsewhere in the genome (herein named fundamental genes [FUGs]) are likely to have the same function based on their annotations. In this manuscript we show evidence that MUGs and FUGs do not cluster together within the same clade. Each MUG is in a cluster with a short branch length, suggesting that MUGs are recently diverged paralogs, whereas the origin of FUGs is different from that of MUGs. We also compared the genome structures around the lplA gene in two derivative lines of the 'Candidatus Phytoplasma asteris' OY strain, the severe-symptom line W (OY-W) and the mild-symptom line M (OY-M). The gene organizations of the nucleotide sequences upstream of the lplA genes of OY-W and OY-M were dramatically different. The tra5 insertion sequence, an element of PMUs, was found only in this region in OY-W. These results suggest that transposition of entire PMUs and PMU sections has occurred frequently in the OY phytoplasma genome. The difference in the pathogenicities of OY-W and OY-M might be caused by the duplication and transposition of PMUs, followed by genome rearrangement.

  19. Survey of microsatellite clustering in eight fully sequenced species sheds light on the origin of compound microsatellites

    Directory of Open Access Journals (Sweden)

    Lelley Tamas

    2008-12-01

    Full Text Available Abstract Background Compound microsatellites are a special variation of microsatellites in which two or more individual microsatellites are found directly adjacent to each other. Until now, such composite microsatellites have not been investigated in a comprehensive manner. Results Our in silico survey of microsatellite clustering in genomes of Homo sapiens, Maccaca mulatta, Mus musculus, Rattus norvegicus, Ornithorhynchus anatinus, Gallus gallus, Danio rerio and Drosophila melanogaster revealed an unexpected high abundance of compound microsatellites. About 4 – 25% of all microsatellites could be categorized as compound microsatellites. Compound microsatellites are approximately 15 times more frequent than expected under the assumption of a random distribution of microsatellites. Interestingly, microsatellites do not only tend to cluster but the adjacent repeat types of compound microsatellites have very similar motifs: in most cases (>90% these motifs differ only by a single mutation (base substitution or indel. We propose that the majority of the compound microsatellites originates by duplication of imperfections in a microsatellite tract. This process occurs mostly at the end of a microsatellite, leading to a new repeat type and a potential microsatellite repeat track. Conclusion Our findings suggest a more dynamic picture of microsatellite evolution than previously believed. Imperfections within microsatellites might not only cause the "death" of microsatellites they might also result in their "birth".

  20. Correlation of electron transport and photocatalysis of nanocrystalline clusters studied by Monte-Carlo continuity random walking.

    Science.gov (United States)

    Liu, Baoshun; Li, Ziqiang; Zhao, Xiujian

    2015-02-21

    In this research, Monte-Carlo Continuity Random Walking (MC-RW) model was used to study the relation between electron transport and photocatalysis of nano-crystalline (nc) clusters. The effects of defect energy disorder, spatial disorder of material structure, electron density, and interfacial transfer/recombination on the electron transport and the photocatalysis were studied. Photocatalytic activity is defined as 1/τ from a statistical viewpoint with τ being the electron average lifetime. Based on the MC-RW simulation, a clear physical and chemical "picture" was given for the photocatalytic kinetic analysis of nc-clusters. It is shown that the increase of defect energy disorder and material spatial structural disorder, such as the decrease of defect trap number, the increase of crystallinity, the increase of particle size, and the increase of inter-particle connection, can enhance photocatalytic activity through increasing electron transport ability. The increase of electron density increases the electron Fermi level, which decreases the activation energy for electron de-trapping from traps to extending states, and correspondingly increases electron transport ability and photocatalytic activity. Reducing recombination of electrons and holes can increase electron transport through the increase of electron density and then increases the photocatalytic activity. In addition to the electron transport, the increase of probability for electrons to undergo photocatalysis can increase photocatalytic activity through the increase of the electron interfacial transfer speed.

  1. Study of point defect clustering in electron and ion irradiated zirconium alloys

    International Nuclear Information System (INIS)

    Hellio, C.; Boulanger, L.

    1986-09-01

    Dislocation loops created by 500 keV Zr + ions and 1 MeV electrons in zirconium have a/3 type Burgers vectors, and in ion irradiated samples, loops lie preferentially on planes close to (1010). From in-situ observations of loop growth under 1 MeV electron irradiation in zirconium and dilute Zr (Nb,O) alloys, a strong increase of the vacancy migration energy with oxygen concentration was observed, from 0.72 eV for pure zirconium to 1.7 eV for Zr and Zr-1% Nb doped with 1800 ppm weight oxygen, indicating large trapping of vacancies by O single interstitials or clusters

  2. Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.

    Science.gov (United States)

    Holguín-Gallego, Fernando José; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Francisco, Evelio; Pendás, Ángel Martín; Rocha-Rinza, Tomás

    2016-07-15

    The electronic energy partition established by the Interacting Quantum Atoms (IQA) approach is an important method of wavefunction analyses which has yielded valuable insights about different phenomena in physical chemistry. Most of the IQA applications have relied upon approximations, which do not include either dynamical correlation (DC) such as Hartree-Fock (HF) or external DC like CASSCF theory. Recently, DC was included in the IQA method by means of HF/Coupled-Cluster (CC) transition densities (Chávez-Calvillo et al., Comput. Theory Chem. 2015, 1053, 90). Despite the potential utility of this approach, it has a few drawbacks, for example, it is not consistent with the calculation of CC properties different from the total electronic energy. To improve this situation, we have implemented the IQA energy partition based on CC Lagrangian one- and two-electron orbital density matrices. The development presented in this article is tested and illustrated with the H2 , LiH, H2 O, H2 S, N2 , and CO molecules for which the IQA results obtained under the consideration of (i) the CC Lagrangian, (ii) HF/CC transition densities, and (iii) HF are critically analyzed and compared. Additionally, the effect of the DC in the different components of the electronic energy in the formation of the T-shaped (H2 )2 van der Waals cluster and the bimolecular nucleophilic substitution between F(-) and CH3 F is examined. We anticipate that the approach put forward in this article will provide new understandings on subjects in physical chemistry wherein DC plays a crucial role like molecular interactions along with chemical bonding and reactivity. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  3. Atomistic spectrometrics of local bond-electron-energy pertaining to Na and K clusters

    Energy Technology Data Exchange (ETDEWEB)

    Bo, Maolin [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Hunan 411105 (China); Wang, Yan, E-mail: YWang8@hnust.edu.cn [School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Huang, Yongli; Liu, Yonghui [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Hunan 411105 (China); Li, Can [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China); Sun, Chang Q., E-mail: ecqsun@ntu.edu.sg [NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

    2015-01-15

    Graphical abstract: - Highlights: • Coordination environment resolves electron binding-energy shift of Na and K clusters. • Cohesive energy of the representative bond determines the core-level shift. • XPS derives the energy level of an isolated atom and its bulk shift. • XPS derives the local bond length, bond energy, binding energy density. - Abstract: Consistency between density functional theory calculations and photoelectron spectroscopy measurements confirmed our predications on the undercoordination-induced local bond relaxation and core level shift of Na and K clusters. It is clarified that the shorter and stronger bonds between under-coordinated atoms cause local densification and local potential well depression and shift the electron binding-energy accordingly. Numerical consistency turns out the energy levels for an isolated Na (E{sub 2p} = 31.167 eV) and K (E{sub 3p} = 18.034 eV) atoms and their respective bulk shifts of 2.401 eV and 2.754 eV, which is beyond the scope of conventional approaches. This strategy has also resulted in quantification of the local bond length, bond energy, binding energy density, and atomic cohesive energy associated with the undercoordinated atoms.

  4. Another shock for the Bullet cluster, and the source of seed electrons for radio relics

    Science.gov (United States)

    Shimwell, Timothy W.; Markevitch, Maxim; Brown, Shea; Feretti, Luigina; Gaensler, B. M.; Johnston-Hollitt, M.; Lage, Craig; Srinivasan, Raghav

    2015-05-01

    With Australia Telescope Compact Array observations, we detect a highly elongated Mpc-scale diffuse radio source on the eastern periphery of the Bullet cluster 1E 0657-55.8, which we argue has the positional, spectral and polarimetric characteristics of a radio relic. This powerful relic (2.3 ± 0.1 × 1025 W Hz-1) consists of a bright northern bulb and a faint linear tail. The bulb emits 94 per cent of the observed radio flux and has the highest surface brightness of any known relic. Exactly coincident with the linear tail, we find a sharp X-ray surface brightness edge in the deep Chandra image of the cluster - a signature of a shock front in the hot intracluster medium (ICM), located on the opposite side of the cluster to the famous bow shock. This new example of an X-ray shock coincident with a relic further supports the hypothesis that shocks in the outer regions of clusters can form relics via diffusive shock (re-)acceleration. Intriguingly, our new relic suggests that seed electrons for reacceleration are coming from a local remnant of a radio galaxy, which we are lucky to catch before its complete disruption. If this scenario, in which a relic forms when a shock crosses a well-defined region of the ICM polluted with aged relativistic plasma - as opposed to the usual assumption that seeds are uniformly mixed in the ICM - is also the case for other relics, this may explain a number of peculiar properties of peripheral relics.

  5. Negative ion photoelectron spectroscopy of solvated electron cluster anions, (H2O)n- and (NH3)n-

    International Nuclear Information System (INIS)

    Lee, G.H.; Arnold, S.T.; Eaton, J.G; Sarkas, H.W.; Bowen, K.H.; Ludewigt, C.; Haberland, H.

    1991-01-01

    The photodetachment spectra of (H 2 O) - n=2-69 and (NH 3 ) - n=41-1100 have been recorded, and vertical detachment energies (VDEs) were obtained from the spectra. For both systems, the cluster anion VDEs increase smoothly with increasing sizes and most species plot linearly with n -1/3 , extrapolating to a VDE (n = ∞) value which is very close to the photoelectric threshold energy for the corresponding condensed phase solvated electron system. The linear extrapolation of this data to the analogous condensed phase property suggests that these cluster anions are gas phase counterparts to solvated electrons, i.e. they are embryonic forms of hydrated and ammoniated electrons which mature with increasing cluster size toward condensed phase solvated electrons. (orig.)

  6. Negative ion photoelectron spectroscopy of solvated electron cluster anions, (H2O){/n -} and (NH3){/n -}

    Science.gov (United States)

    Lee, G. H.; Arnold, S. T.; Eaton, J. G.; Sarkas, H. W.; Bowen, K. H.; Ludewigt, C.; Haberland, H.

    1991-03-01

    The photodetachment spectra of (H2O){/n =2-69/-} and (NH3){/n =41-1100/-} have been recorded, and vertical detachment energies (VDEs) were obtained from the spectra. For both systems, the cluster anion VDEs increase smoothly with increasing sizes and most species plot linearly with n -1/3, extrapolating to a VDE ( n=∞) value which is very close to the photoelectric threshold energy for the corresponding condensed phase solvated electron system. The linear extrapolation of this data to the analogous condensed phase property suggests that these cluster anions are gas phase counterparts to solvated electrons, i.e. they are embryonic forms of hydrated and ammoniated electrons which mature with increasing cluster size toward condensed phase solvated electrons.

  7. Origin and behavior of main electron traps in Si-implanted GaAs

    International Nuclear Information System (INIS)

    Fang, Z.Q.; Yamamoto, H.; Look, D.C.

    1990-01-01

    The electron traps in Si-implanted active layers (n ∼ 10 17 cm -3 ) have been studied by capacitance and conductance DLTS techniques in conjunction with different anneal conditions, which include rapid thermal anneals at different temperatures and furnace anneals with Si 3 N 4 cap or capless in an AsH 3 atmosphere. As compared to the electron traps in as-grown bulk n-GaAs (n ∼ 4 x 10 16 cm -3 ), nearly the same electron traps, i.e. EL2, EL3, EL4, EL5, EL6, and EL9 can be observed in the Si-implanted layers. Through a comparison with the annealing behavior of the main electron traps in bulk n-GaAs, the processing associated origins of some of the traps (EL2, EL3, EL4, EL5 and EL9) observed in Si-implanted GaAs layers have been determined. For some Si-implanted capped with Si 3 N 4 and furnace annealed, traps EL3 and EL4 dominate the trap EL2. In such layers it is found that emission due to EL3 is reduced while emission from EL12 is augmented by increasing the filling pulse width from 10 μs to 5 x 10 3 μs. In this paper phenomenon is explained in terms of a defect reaction enhanced by electron capture, showing a metastability or bistability

  8. Point-of-care cluster randomized trial in stroke secondary prevention using electronic health records.

    Science.gov (United States)

    Dregan, Alex; van Staa, Tjeerd P; McDermott, Lisa; McCann, Gerard; Ashworth, Mark; Charlton, Judith; Wolfe, Charles D A; Rudd, Anthony; Yardley, Lucy; Gulliford, Martin C; Trial Steering Committee

    2014-07-01

    The aim of this study was to evaluate whether the remote introduction of electronic decision support tools into family practices improves risk factor control after first stroke. This study also aimed to develop methods to implement cluster randomized trials in stroke using electronic health records. Family practices were recruited from the UK Clinical Practice Research Datalink and allocated to intervention and control trial arms by minimization. Remotely installed, electronic decision support tools promoted intensified secondary prevention for 12 months with last measure of systolic blood pressure as the primary outcome. Outcome data from electronic health records were analyzed using marginal models. There were 106 Clinical Practice Research Datalink family practices allocated (intervention, 53; control, 53), with 11 391 (control, 5516; intervention, 5875) participants with acute stroke ever diagnosed. Participants at trial practices had similar characteristics as 47,887 patients with stroke at nontrial practices. During the intervention period, blood pressure values were recorded in the electronic health records for 90% and cholesterol values for 84% of participants. After intervention, the latest mean systolic blood pressure was 131.7 (SD, 16.8) mm Hg in the control trial arm and 131.4 (16.7) mm Hg in the intervention trial arm, and adjusted mean difference was -0.56 mm Hg (95% confidence interval, -1.38 to 0.26; P=0.183). The financial cost of the trial was approximately US $22 per participant, or US $2400 per family practice allocated. Large pragmatic intervention studies may be implemented at low cost by using electronic health records. The intervention used in this trial was not found to be effective, and further research is needed to develop more effective intervention strategies. http://www.controlled-trials.com. Current Controlled Trials identifier: ISRCTN35701810. © 2014 American Heart Association, Inc.

  9. 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.

  10. Electronic and vibrational signatures of the Au102(p-MBA)44 cluster.

    Science.gov (United States)

    Hulkko, Eero; Lopez-Acevedo, Olga; Koivisto, Jaakko; Levi-Kalisman, Yael; Kornberg, Roger D; Pettersson, Mika; Häkkinen, Hannu

    2011-03-23

    Optical absorption of a gold nanocluster of 102 Au atoms protected by 44 para-mercaptobenzoic acid (p-MBA) ligands is measured in the range of 0.05-6.2 eV (mid-IR to UV) by a combination of several techniques for purified samples in solid and solution phases. The results are compared to calculations for a model cluster Au(102)(SMe)(44) based on the time-dependent density functional theory in the linear-response regime and using the known structure of Au(102)(p-MBA)(44). The measured and calculated molar absorption coefficients in the NIR-vis region are comparable, within a factor of 2, in the absolute scale. Several characteristic features are observed in the absorption in the range of 1.5-3.5 eV. The onset of the electronic transitions in the mid-IR region is experimentally observed at 0.45 ± 0.05 eV which compares well with the lowest calculated transition at 0.55 eV. Vibrations in the ligand layer give rise to fingerprint IR features below the onset of low-energy metal-to-metal electronic transitions. Partial exchange of the p-MBA ligand to glutathione does not affect the onset of the electronic transitions, which indicates that the metal core of the cluster is not affected by the ligand exchange. The full spectroscopic characterization of the Au(102)(p-MBA)(44) reported here for the first time gives benchmarks for further studies of manipulation and functionalization of this nanocluster to various applications.

  11. Spectroscopy of electronic transitions in Polycyclic Aromatic Hydrocarbon cations and their clusters

    International Nuclear Information System (INIS)

    Friha, Hela

    2012-01-01

    This thesis is an experimental study of the electronic spectroscopy of cations of Polycyclic Aromatic Hydrocarbons (PAHs) and their aggregates in conditions close to those of the interstellar medium (ISM), i.e. cold and totally isolated in the gas phase. It is related to the astrophysical context of the interstellar medium (ISM), in particular on the question of the possible link between interstellar PAHs and Diffuse Interstellar Bands (DIBs). The purpose of this thesis is to provide laboratory spectra which can be directly compared to the spectra of DIBs. Indeed these bands are the oldest spectroscopy riddle in astrophysics which remained unanswered for nearly 100 years and whose key is still looked for. A special attention is given to the methylated derivatives of PAHs species detected in many interstellar environments, cationic PAH dimers (the simplest PAH clusters). These clusters have been proposed as a model of the very small grains, which contribute to the formation of interstellar PAHs and whose chemical composition remains uncertain. This thesis has been mainly devoted to the determination of the electronic spectra of naphthalene cation monomer (Np + ) and its methylated derivative (2-MeN p + ), as well as the associated homogeneous dimers. The experimental method used is based on the photodissociation of van der Waals complexes PAH + m -Ar n (argon atoms spectators), prepared by UV laser photoionization in a supersonic jet. This technique combines different experimental tools, namely: molecular beam mass spectrometry and laser spectroscopy as well as physical tools such as the handling of clusters VdW PAH + m -Ar n , the detection of photo-fragments, the measurement of photodissociation efficiency. The identification of the fragments by the photodissociation of VdW clusters allowed us to determine the different possible fragmentation channels and especially to obtain the spectra the charge resonance transition and the first allowed transition to locally

  12. Electron and nuclear dynamics of molecular clusters in ultraintense laser fields. IV. Coulomb explosion of molecular heteroclusters.

    Science.gov (United States)

    Last, Isidore; Jortner, Joshua

    2004-11-01

    In this paper we present a theoretical and computational study of the temporal dynamics and energetics of Coulomb explosion of (CD4)(n) and (CH4)(n) (n=55-4213) molecular heteroclusters in ultraintense (I=10(16)-10(19) W cm(-2)) laser fields, addressing the manifestation of electron dynamics, together with nuclear energetic and kinematic effects on the heterocluster Coulomb instability. The manifestations of the coupling between electron and nuclear dynamics were explored by molecular dynamics simulations for these heteroclusters coupled to Gaussian laser fields (pulse width tau=25 fs), elucidating outer ionization dynamics, nanoplasma screening effects (being significant for Icharges and masses. Nonuniform heterocluster Coulomb explosion (eta >1) manifests an overrun effect of the light ions relative to the heavy ions, exhibiting the expansion of two spatially separated subclusters, with the light ions forming the outer subcluster at the outer edge of the spatial distribution. Important features of the energetics of heterocluster Coulomb explosion originate from energetic triggering effects of the driving of the light ions by the heavy ions (C(4+) for I=10(17)-10(18) W cm(-2) and C(6+) for I=10(19) W cm(-2)), as well as for kinematic effects. Based on the CVI assumption, scaling laws for the cluster size (radius R(0)) dependence of the energetics of uniform Coulomb explosion of heteroclusters (eta=1) were derived, with the size dependence of the average (E(j,av)) and maximal (E(j,M)) ion energies being E(j,av)=aR(0) (2) and E(j,M)=(5a/3)R(0) (2), as well as for the ion energy distributions P(E(j)) proportional to E(j) (1/2); E(j)1) result in an isotope effect, predicting the enhancement (by 9%-11%) of E(H,av) for Coulomb explosion of (C(4+)H(4) (+))(eta) (eta=3) relative to E(D,av) for Coulomb explosion of (C(4+)D(4) (+))(eta) (eta=1.5), with the isotope effect being determined by the ratio of the kinematic parameters for the pair of Coulomb exploding clusters

  13. ELECTROMAGNETIC THERMAL INSTABILITY WITH MOMENTUM AND ENERGY EXCHANGE BETWEEN ELECTRONS AND IONS IN GALAXY CLUSTERS

    International Nuclear Information System (INIS)

    Nekrasov, Anatoly K.

    2011-01-01

    Thermal instability in an electron-ion magnetized plasma, which is relevant in the intragalactic medium of galaxy clusters, solar corona, and other two-component plasma objects, is investigated. We apply the multicomponent plasma approach where the dynamics of all species are considered separately through electric field perturbations. General expressions for the dynamical variables obtained in this paper can be applied over a wide range of astrophysical and laboratory plasmas also containing neutrals and dust grains. We assume that background temperatures of electrons and ions are different and include the energy exchange in thermal equations for electrons and ions along with the collisional momentum exchange in equations of motion. We take into account the dependence of collision frequency on density and temperature perturbations. The cooling-heating functions are taken for both electrons and ions. A condensation mode of thermal instability has been studied in the fast sound speed limit. We derive a new dispersion relation including different electron and ion cooling-heating functions and other effects mentioned above and find its simple solutions for growth rates in limiting cases. We show that the perturbations have an electromagnetic nature and demonstrate the crucial role of the electric field perturbation along the background magnetic field in the fast sound speed limit. We find that at the conditions under consideration, condensation must occur along the magnetic field while the transverse scale sizes can be both larger and smaller than the longitudinal ones. The results obtained can be useful for interpretating observations of dense cold regions in astrophysical objects.

  14. The multi-scattering-Xα method for analysis of the electronic structure of atomic clusters

    International Nuclear Information System (INIS)

    Bahurmuz, A.A.; Woo, C.H.

    1984-12-01

    A computer program, MSXALPHA, has been developed to carry out a quantum-mechanical analysis of the electronic structure of molecules and atomic clusters using the Multi-Scattering-Xα (MSXα) method. The MSXALPHA program is based on a code obtained from the University of Alberta; several improvements and new features were incorporated to increase generality and efficiency. The major ones are: (1) minimization of core memory usage, (2) reduction of execution time, (3) introduction of a dynamic core allocation scheme for a large number of arrays, (4) incorporation of an atomic program to generate numerical orbitals used to construct the initial molecular potential, and (5) inclusion of a routine to evaluate total energy. This report is divided into three parts. The first discusses the theory of the MSXα method. The second gives a detailed description of the program, MSXALPHA. The third discusses the results of calculations carried out for the methane molecule (CH 4 ) and a four-atom zirconium cluster (Zr 4 )

  15. Communication: electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters.

    Science.gov (United States)

    Zobel, J Patrick; Kryzhevoi, Nikolai V; Pernpointner, Markus

    2014-04-28

    In this work we study the influence of relativistic effects, in particular spin-orbit coupling, on electronic decay processes in KrXe2 clusters of various geometries. For the first time it is shown that inclusion of spin-orbit coupling has decisive influence on the accessibility of a specific decay pathway in these clusters. The radiationless relaxation process is initiated by a Kr 4s ionization followed by an electron transfer from xenon to krypton and a final second ionization of the system. We demonstrate the existence of competing electronic decay pathways depending in a subtle way on the geometry and level of theory. For our calculations a fully relativistic framework was employed where omission of spin-orbit coupling leads to closing of two decay pathways. These findings stress the relevance of an adequate relativistic description for clusters with heavy elements and their fragmentation dynamics.

  16. Equation-of-motion coupled cluster method for high spin double electron attachment calculations

    Energy Technology Data Exchange (ETDEWEB)

    Musiał, Monika, E-mail: musial@ich.us.edu.pl; Lupa, Łukasz; Kucharski, Stanisław A. [Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice (Poland)

    2014-03-21

    The new formulation of the equation-of-motion (EOM) coupled cluster (CC) approach applicable to the calculations of the double electron attachment (DEA) states for the high spin components is proposed. The new EOM equations are derived for the high spin triplet and quintet states. In both cases the new equations are easier to solve but the substantial simplification is observed in the case of quintets. Out of 21 diagrammatic terms contributing to the standard DEA-EOM-CCSDT equations for the R{sub 2} and R{sub 3} amplitudes only four terms survive contributing to the R{sub 3} part. The implemented method has been applied to the calculations of the excited states (singlets, triplets, and quintets) energies of the carbon and silicon atoms and potential energy curves for selected states of the Na{sub 2} (triplets) and B{sub 2} (quintets) molecules.

  17. Competitive Challenges and Cluster Responses. Orchids, Cars and Electronics in East and Southeast Asia

    NARCIS (Netherlands)

    P. Onoparatvibool (Piyanit)

    2010-01-01

    textabstractThe cluster approach continues to gain ground as a key strategy for industrial development in today’s globalised era. Nevertheless, not every country and cluster achieves the desired competitiveness goal of cluster development. While many cluster studies have examined factors

  18. Electron paramagnetic resonance studies on silver atoms and clusters in regularly interstratified clay minerals

    International Nuclear Information System (INIS)

    Yamada, H.; Tamura, K.; Shimomura, S.; Sadlo, J.; Turek, J.; Michalik, J.

    2004-01-01

    The formation and stabilization of reduced silver species in the regularly interstratified clay minerals, trioctahedral smectite/chlorite (tri-Sm/Ch) and dioctahedral smectite/mica (di-Sm/M), have been studied by electron paramagnetic resonance (EPR) spectroscopy. Both minerals loaded with Ag + cations after degassing and dehydration were γ-irradiated at 77 K and monitored by EPR as the temperature increased. Some samples were exposed to water or methanol vapor after dehydration. In both hydrated and dehydrated samples only the doublets to Ag 0 atoms were observed with no evidence of the formation of Ag clusters. However, the EPR parameter of silver atoms in both matrices are different. In tri-Sm/Ch the narrow anisotropic EPR lines overlap with the broader isotropic lines, whereas in di-Sm/M only broad lines are recorded. The hyperfine splitting - A iso (Ag 0 ) is larger in tri-Sm/Ch than in di-Sm/M. Also the stability of Ag 0 in both clay minerals is distinctly different. Ag 0 doublet in di-Sm/M disappears completely above 230 K, Whereas in tri-Sm/Ch it is still recorded at 310 K. It is proposed, basing on the EPR results that Ag 0 atoms appear at different sites in both matrices: - in tri-Sm/Ch in the middle of smectite interlayer and in hexagonal cavities in the silicate sheets of tetrahedron layer and in di-Sm.M in hexagonal cavities only. When samples had been exposed to methanol before irradiation, the silver clusters become stabilized in the interlayer sites. In tri-Sm/M matrix the silver dimer Ag 2 + formed by gamma-irradiation at 77 K is transformed to tetrameric cluster, Ag 4 + at 150 K. In di-Sm/M the radiation-induced silver agglomeration proceeds in a similar way, but with a slower rate and Ag tetramer is formed only above 190 K. In both clay minerals, Ag 4 + clusters decay above 250 K. (author)

  19. Origin of Hund's multiplicity rule in quasi-two-dimensional two-electron quantum dots

    International Nuclear Information System (INIS)

    Sako, Tokuei; Paldus, Josef; Diercksen, Geerd H. F.

    2010-01-01

    The origin of Hund's multiplicity rules has been studied for a system of two electrons confined by a quasi-two-dimensional harmonic-oscillator potential by relying on a full configuration interaction wave function and Cartesian anisotropic Gaussian basis sets. In terms of appropriate normal-mode coordinates the wave function factors into a product of the center-of-mass and the internal components. The 1 Π u singlet state and the 3 Π u triplet state represent the energetically lowest pair of states to which Hund's multiplicity rule applies. They are shown to involve excitations into different degrees of freedom, namely, into the center-of-mass angular mode and the internal angular mode for the singlet and triplet states, respectively. The presence of an angular nodal line in the internal space allows then the triplet state to avoid the singularity in the electron-electron interaction potential, leading to the energy lowering of the triplet state relative to its counterpart singlet state.

  20. Structures, stability, magnetic moments and growth strategies of the Fe_nN (n = 1–7) clusters: All-electron density functional theory calculations

    International Nuclear Information System (INIS)

    Li, Zhi; Zhao, Zhen

    2017-01-01

    The geometries, electronic properties, magnetic moments and growth strategies of the Fe_nN (n = 1–7) clusters are investigated using all-electron density functional theory. The results show that N doping significantly distorts the Fe_n clusters. Fe_4N and Fe_6N clusters are more stable structures than other considered Fe_nN clusters. Local peaks of HOMO-LUMO gap curve are found at n = 3, 7, implying that the chemical stability of the Fe_3N and Fe_7N clusters is higher. Fe_2N, Fe_4N and Fe_6N clusters have larger magnetic moments compared to other considered Fe_nN (n = 1–7) clusters. It can be seen that the Fe_5 clusters are easier to adsorb a Fe atom while the Fe_4 clusters are easier to adsorb a N atom. The considered Fe_mN clusters prefer to adsorb a Fe atom and larger Fe_mN clusters are easier to grow. - Highlights: • The structural stability of the Fe_4N and Fe_6N clusters is higher. • The chemical stability of the Fe_3N and Fe_7N clusters is higher. • Fe_5 clusters are easier to adsorb a Fe atom while Fe_4 clusters are easier to adsorb a N atom. • Fe_nN clusters prefer to adsorb a Fe atom.

  1. Origin of electronic properties of PbGa2Se4 crystal: Experimental and theoretical investigations

    International Nuclear Information System (INIS)

    Babuka, T.; Kityk, I.V.; Parasyuk, O.V.; Myronchuk, G.; Khyzhun, O.Y.; Fedorchuk, A.O.; Makowska-Janusik, M.

    2015-01-01

    Graphical abstract: In the presented work the structural and electronic properties of the PbGa 2 Se 4 single crystal were investigated experimentally as well as theoretically. The XPS spectra, Urbach’s rule and steepness parameters of PbGa 2 Se 4 single crystal have been investigated for the first time. The quantum chemical calculations were also never performed before for the studied structure. The theoretically obtained data help to explain the properties of material. - Highlights: • Urbach’s rule and steepness parameters for PbGa 2 Se 4 crystals explored for the first time. • Non-reactivity of the PbGa 2 Se 4 surface was established by XPS. • DFT approach shows its efficiency to describe electronic properties of PbGa 2 Se 4 . • Electronic parameters are affected by existence of electron–phonon interaction. - Abstract: The PbGa 2 Se 4 crystal is a promising material for optoelectronic applications. It is caused by coexistence of the large polarized Pb cations and a huge contribution of anharmonic phonon subsystem caused by chalcogenide anions. In the present work the electronic and optical properties of the mentioned material were studied theoretically as well as experimentally by optical and X-ray photoelectron spectroscopy methods. The DFT approach has been used for the quantum chemical electronic properties calculations. Urbach rule and steepness parameters of the PbGa 2 Se 4 crystal have been evaluated for the first time. These parameters and Urbach energies increase with increasing temperature of the samples that is typical for the semiconducting materials. The XPS measurements of the investigated crystal reveal that all the spectral features are originated from core-level states of the constituent elements. Simultaneously these results also confirm non-reactivity of the PbGa 2 Se 4 surface. However, the titled single crystal possesses a number of intrinsic structural defects and vacancies thereby affecting its electronic properties. The

  2. On the effects of cluster density and concentration on the horizontal branch morphology - The origin of the blue tails

    Science.gov (United States)

    Fusi Pecci, F.; Ferraro, F. R.; Bellazzini, M.; Djorgovski, S.; Piotto, G.; Buonanno, R.

    1993-01-01

    Possible relationships between horizontal branch (HB) morphology in Galactic globular clusters and the cluster structure and dynamical evolution are investigated. New HB observables are defined and determined using a theoretical framework deduced from HB models. Data for 53 Galactic globular clusters are used to obtain correlations between the observables. It is found that the net length of the HB and the presence and extent of blue tails in particular are correlated with the cluster density and concentrations, in the sense of more concentrated or denser clusters having bluer and longer HB morphologies. This effect is especially strong for the intermediate metallicity clusters. Thus, the cluster environment can affect the stellar evolution leading to the HB and therefore the HB morphology. This result is interpreted in terms of an enhanced mass removal from the HB progenitors.

  3. The Iron-Sulfur Cluster of Electron Transfer Flavoprotein-ubiquinone Oxidoreductase (ETF-QO) is the Electron Acceptor for Electron Transfer Flavoprotein†

    Science.gov (United States)

    Swanson, Michael A.; Usselman, Robert J.; Frerman, Frank E.; Eaton, Gareth R.; Eaton, Sandra S.

    2011-01-01

    Electron-transfer flavoprotein-ubiquinone oxidoreductase (ETF-QO) accepts electrons from electron-transfer flavoprotein (ETF) and reduces ubiquinone from the ubiquinone-pool. It contains one [4Fe-4S]2+,1+ and one FAD, which are diamagnetic in the isolated oxidized enzyme and can be reduced to paramagnetic forms by enzymatic donors or dithionite. In the porcine protein, threonine 367 is hydrogen bonded to N1 and O2 of the flavin ring of the FAD. The analogous site in Rhodobacter sphaeroides ETF-QO is asparagine 338. Mutations N338T and N338A were introduced into the R. sphaeroides protein by site-directed mutagenesis to determine the impact of hydrogen bonding at this site on redox potentials and activity. The mutations did not alter the optical spectra, EPR g-values, spin-lattice relaxation rates, or the [4Fe-4S]2+,1+ to FAD point-dipole interspin distances. The mutations had no impact on the reduction potential for the iron-sulfur cluster, which was monitored by changes in the continuous wave EPR signals of the [4Fe-4S]+ at 15 K. For the FAD semiquinone, significantly different potentials were obtained by monitoring the titration at 100 or 293 K. Based on spectra at 293 K the N338T mutation shifted the first and second midpoint potentials for the FAD from +47 mV and −30 mV for wild type to −11 mV and −19 mV, respectively. The N338A mutation decreased the potentials to −37 mV and −49 mV. Lowering the midpoint potentials resulted in a decrease in the quinone reductase activity and negligible impact on disproportionation of ETF1e− catalyzed by ETF-QO. These observations indicate that the FAD is involved in electron transfer to ubiquinone, but not in electron transfer from ETF to ETF-QO. Therefore the iron-sulfur cluster is the immediate acceptor from ETF. PMID:18672901

  4. Electronic laboratory system reduces errors in National Tuberculosis Program: a cluster randomized controlled trial.

    Science.gov (United States)

    Blaya, J A; Shin, S S; Yale, G; Suarez, C; Asencios, L; Contreras, C; Rodriguez, P; Kim, J; Cegielski, P; Fraser, H S F

    2010-08-01

    To evaluate the impact of the e-Chasqui laboratory information system in reducing reporting errors compared to the current paper system. Cluster randomized controlled trial in 76 health centers (HCs) between 2004 and 2008. Baseline data were collected every 4 months for 12 months. HCs were then randomly assigned to intervention (e-Chasqui) or control (paper). Further data were collected for the same months the following year. Comparisons were made between intervention and control HCs, and before and after the intervention. Intervention HCs had respectively 82% and 87% fewer errors in reporting results for drug susceptibility tests (2.1% vs. 11.9%, P = 0.001, OR 0.17, 95%CI 0.09-0.31) and cultures (2.0% vs. 15.1%, P Chasqui users sent on average three electronic error reports per week to the laboratories. e-Chasqui reduced the number of missing laboratory results at point-of-care health centers. Clinical users confirmed viewing electronic results not available on paper. Reporting errors to the laboratory using e-Chasqui promoted continuous quality improvement. The e-Chasqui laboratory information system is an important part of laboratory infrastructure improvements to support multidrug-resistant tuberculosis care in Peru.

  5. Effect of self-interstitial diffusion anisotropy in electron-irradiated zirconium: A cluster dynamics modeling

    International Nuclear Information System (INIS)

    Christien, F.; Barbu, A.

    2005-01-01

    A model based on the cluster dynamics approach was proposed in [A. Hardouin Duparc, C. Moingeon, N. Smetniansky-de-Grande, A. Barbu, J. Nucl. Mater. 302 (2002) 143] to describe point defect agglomeration in metals under irradiation. This model is restricted to materials where point defect diffusion is isotropic and is thus not applicable to anisotropic metals such as zirconium. Following the approach proposed by Woo [C.H. Woo, J. Nucl. Mater. 159 (1988) 237], we extended in this work the model to the case where self-interstitial atoms (SIA) diffusion is anisotropic. The model was then applied to the loop microstructure evolution of a zirconium thin foil irradiated with electrons in a high-voltage microscope. First, the inputs were validated by comparing the numerical results with Hellio et al. experimental results [C. Hellio, C.H. de Novion, L. Boulanger, J. Nucl. Mater. 159 (1988) 368]. Further calculations were made to evidence the effect of the thin foil orientation on the dislocation loop microstructure under irradiation. The result is that it is possible to reproduce for certain orientations the 'unexpected' vacancy loop growth experimentally observed in electron-irradiated zirconium [M. Griffiths, M.H. Loretto, R.E. Sallmann, J. Nucl. Mater. 115 (1983) 313; J. Nucl. Mater. 115 (1983) 323; Philos. Mag. A 49 (1984) 613]. This effect is directly linked to SIA diffusion anisotropy

  6. On the origin of bonding and vibrational frequency shifts for CO adsorbed on neutral, cationic and anionic gold clusters

    International Nuclear Information System (INIS)

    Bagus, P S; Pacchioni, G

    2008-01-01

    We report a detailed analysis of the electronic mechanisms which determine the bond strength and the vibrational frequency of CO molecules adsorbed on neutral or charged gold nanoparticles. To this end we have considered a simple cluster model, Au 5 CO q (q = +1, 0, -1), and decomposed the Au-CO interaction energy into the sum of various contributions according to a Constrained Space Orbital Variation approach. While the adsorption energy is relatively insensitive to the value of q, the C-O stretch frequency, ω e (CO), changes substantially, and allows the use of this molecule as a direct probe of the gold oxidation state. The results show that two major terms contribute to the red or blue shift of ω e (CO) as a function of q: the interaction with the electric field associated to the charged nanoparticle (Stark effect) and the Au → CO Φ back donation. The CO → Au σ donation is about half as important as the Φ back-donation and all other terms are much less important

  7. 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.

  8. Ab Initio Electronic Structure Calculation of [4Fe-3S] Cluster of Hydrogenase as Dihydrogen Dissociation/Production Catalyst

    Science.gov (United States)

    Kim, Jaehyun; Kang, Jiyoung; Nishigami, Hiroshi; Kino, Hiori; Tateno, Masaru

    2018-03-01

    Hydrogenases catalyze both the dissociation and production of dihydrogen (H2). Most hydrogenases are inactivated rapidly and reactivated slowly (in vitro), in the presence of dioxygen (O2) and H2, respectively. However, membrane-bound [NiFe] hydrogenases (MBHs) sustain their activity even together with O2, which is termed "O2 tolerance". In previous experimental analyses, an MBH was shown to include a hydroxyl ion (OH-) bound to an Fe of the super-oxidized [4Fe-3S]5+ cluster in the proximity of the [NiFe] catalytic cluster. In this study, the functional role of the OH- in the O2 tolerance was investigated by ab initio electronic structure calculation of the [4Fe-3S] proximal cluster. The analysis revealed that the OH- significantly altered the electronic structure, thereby inducing the delocalization of the lowest unoccupied molecular orbital (LUMO) toward the [NiFe] catalytic cluster, which may intermediate the electron transfer between the catalytic and proximal clusters. This can promote the O2-tolerant catalytic cycle in the hydrogenase reaction.

  9. Dynamics of electron solvation in I-(CH3OH)n clusters (4 ≤n≤ 11)

    International Nuclear Information System (INIS)

    Young, Ryan M.; Yandell, Margaret A.; Neumark, Daniel M.

    2011-01-01

    The dynamics of electron solvation following excitation of the charge-transfer-to-solvent precursor state in iodide-doped methanol clusters, I - (CH 3 OH) n=4-11 , are studied with time-resolved photoelectron imaging. This excitation produces a I ... (CH 3 OH) n - cluster that is unstable with respect to electron autodetachment and whose autodetachment lifetime increases monotonically from ∼800 fs to 85 ps as n increases from 4 to 11. The vertical detachment energy (VDE) and width of the excited state feature in the photoelectron spectrum show complex time dependence during the lifetime of this state. The VDE decreases over the first 100-400 fs, then rises exponentially to a maximum with a ∼1 ps time constant, and finally decreases by as much as 180 meV with timescales of 3-20 ps. The early dynamics are associated with electron transfer from the iodide to the methanol cluster, while the longer-time changes in VDE are attributed to solvent reordering, possibly in conjunction with ejection of neutral iodine from the cluster. Changes in the observed width of the spectrum largely follow those of the VDEs; the dynamics of both are attributed to the major rearrangement of the solvent cluster during relaxation. The relaxation dynamics are interpreted as a reorientation of at least one methanol molecule and the disruption and formation of the solvent network in order to accommodate the excess charge.

  10. Dynamics of electron solvation in I(-)(CH3OH)n clusters (4 ≤ n ≤ 11).

    Science.gov (United States)

    Young, Ryan M; Yandell, Margaret A; Neumark, Daniel M

    2011-03-28

    The dynamics of electron solvation following excitation of the charge-transfer-to-solvent precursor state in iodide-doped methanol clusters, I(-)(CH(3)OH)(n = 4-11), are studied with time-resolved photoelectron imaging. This excitation produces a I···(CH(3)OH)(n)(-) cluster that is unstable with respect to electron autodetachment and whose autodetachment lifetime increases monotonically from ~800 fs to 85 ps as n increases from 4 to 11. The vertical detachment energy (VDE) and width of the excited state feature in the photoelectron spectrum show complex time dependence during the lifetime of this state. The VDE decreases over the first 100-400 fs, then rises exponentially to a maximum with a ~1 ps time constant, and finally decreases by as much as 180 meV with timescales of 3-20 ps. The early dynamics are associated with electron transfer from the iodide to the methanol cluster, while the longer-time changes in VDE are attributed to solvent reordering, possibly in conjunction with ejection of neutral iodine from the cluster. Changes in the observed width of the spectrum largely follow those of the VDEs; the dynamics of both are attributed to the major rearrangement of the solvent cluster during relaxation. The relaxation dynamics are interpreted as a reorientation of at least one methanol molecule and the disruption and formation of the solvent network in order to accommodate the excess charge.

  11. Structures, electronic properties and magnetisms of FeBN (N ≤ 15) clusters: density functional theory investigations

    International Nuclear Information System (INIS)

    Liu Huoyan; Lel Xueling; Chen Hang; Liu Zhifeng; Liu Liren; Zhu Hengjiang

    2011-01-01

    The equilibrium structures, electronic properties and magnetisms of FeB N (N ≤ 15) clusters have been investigated by generalized gradient approximation (GGA) of density functional theory at different spin multiplicities. The average atomic binding energies, second-order energy differences and gaps of ground-state structures are calculated and discussed. The results show that FeB 3 , FeB 8 , FeB 12 and FeB 14 possess relatively higher stabilities. Moreover, there is a distinct hybridization between the d orbital of Fe and the p orbital of B for the ground-state cluster. The total magnetic moment for groundstate cluster is mainly provided by 3 d orbital of Fe atom, and exhibits the odd-even oscillation tendency with the increasing of cluster size. (authors)

  12. Respective efficiencies of nuclear collisions and electronic excitations for precipitating Ag clusters in sol-gel films

    CERN Document Server

    Pivin, J C

    2002-01-01

    The growth of silver clusters in co-sputtered SiO sub 2 :Ag films under irradiation with increasing fluences of 1.5 MeV He or 3 MeV Au ions is investigated by recording spectra of optical extinction. The analysis of surface plasmon resonances in these very small clusters on basis of Mie theory permits to estimate more precisely their mean size than TEM images. A linear increase of the mean cluster size with the energy deposited by ions in electronic excitations and little effect of collision cascades are observed. The growth kinetics is ascribed to a process of desorption/re-adsorption of Ag atoms at the surface of clusters.

  13. Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters

    International Nuclear Information System (INIS)

    Vazhappilly, Tijo; Hembree, Robert H.; Micha, David A.

    2016-01-01

    A new general computational procedure is presented to obtain photoconductivities starting from atomic structures, combining ab initio electronic energy band states with populations from density matrix theory, and implemented for a specific set of materials based on Si crystalline slabs and their nanostructured surfaces without and with adsorbed Ag clusters. The procedure accounts for charge mobility in semiconductors in photoexcited states, and specifically electron and hole photomobilities at Si(111) surfaces with and without adsorbed Ag clusters using ab initio energy bands and orbitals generated from a generalized gradient functional, however with excited energy levels modified to provide correct bandgaps. Photoexcited state populations for each band and carrier type were generated using steady state solution of a reduced density matrix which includes dissipative medium effects. The present calculations provide photoexcited electronic populations and photoinduced mobilities resulting from applied electric fields and obtained from the change of driven electron energies with their electronic momentum. Extensive results for Si slabs with 8 layers, without and with adsorbed Ag clusters, show that the metal adsorbates lead to substantial increases in the photomobility and photoconductivity of electrons and holes

  14. Quantum-chemical studies of quasi-one-dimensional electron systems. Part 2. Cumulenes and origin of the forbidden zone

    Directory of Open Access Journals (Sweden)

    Yuriy Kruglyak

    2015-06-01

    Full Text Available This review is devoted to the basic problem in quantum theory of quasi-one-dimensional electron systems like polyenes (Part 1 and cumulenes (Part 2 – physical origin of the forbidden zone in these and analogous 1D electron systems due to two possible effects – Peierls instability (bond alternation and Mott instability (electron correlation. Both possible contradiction and coexistence of the Mott and Peierls instabilities are summerized on the basis of the Kiev quantum chemistry team research projects.

  15. Ab initio studies of the electronic structure of Be93, Be105, Be111, and Be123 clusters

    International Nuclear Information System (INIS)

    Ross, R.B.; Kern, C.W.; Pitzer, R.M.; Ermler, W.C.

    1995-01-01

    Ab initio self-consistent-field calculations are reported for electronic states of beryllium clusters comprised of 93, 105, 111, and 123 atoms. The respective clusters correspond to coordination shells 12-15 of a central Be atom with internuclear separations derived from the lattice constants of the bulk metal. Ab initio effective core potentials have been employed to replace the 1s electrons, thereby reducing the complexity of the calculations. In addition, use of the full D 3h point group symmetry or the clusters results in a substantial reduction of the numbers of two-electron integrals that must be computed and processed. Binding energies, orbital energies, electric field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments, and Mulliken populations are calculated for selected electronic states. Calculated binding energies when compared among the different clusters as well as to smaller and larger fragments from earlier studies provide evidence for the onset of convergence to the Hartree-Fock limit of the bulk. Lowest-state ionization potentials are consistently above and agree to within 14% of the experimental workfunction. The net charge on the central beryllium atom decreases toward zero. The variability of observed bulklike behavior is not sharp and depends on the quantity of interest. 24 refs., 8 figs., 13 tabs

  16. Development and Application of Single-Referenced Perturbation and Coupled-Cluster Theories for Excited Electronic States

    Science.gov (United States)

    Lee, Timothy J.; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    Recent work on the development of single-reference perturbation theories for the study of excited electronic states will be discussed. The utility of these methods will be demonstrated by comparison to linear-response coupled-cluster excitation energies. Results for some halogen molecules of interest in stratospheric chemistry will be presented.

  17. a Moessbauer Effect and Fenske-Hall Molecular Orbital Study of the Electronic Properties of Organoiron Clusters.

    Science.gov (United States)

    Buhl, Margaret Linn

    The electronic properties of trinuclear iron, tetranuclear iron butterfly, iron-cobalt, and iron-copper clusters have been studied experimentally at 78K by the Mossbauer effect and theoretically by Fenske-Hall molecular orbital calculations. The Mossbauer effect isomer shift is very sensitive to the differences in the iron s-electron densities in these clusters and, as expected, decreases as the sum of the iron 4s Mulliken population and the Clementi and Raimondi effective nuclear charge increases. The molecular orbital wave functions and the Mulliken atomic charges are used to calculate the electric field gradient at the metal nuclei and the iron Mossbauer effect quadrupole splittings. The valence contribution was found to be the major component of the electric field gradient in all the clusters studied. In general the calculated value of Delta E_ {Q} is larger than the observed value, as a result of neglect of the valence Sternheimer factor, R. The metal charge depends upon its electronegativity and upon the nature of its Lewis base ligands. The carbonyl ligand carbon charge becomes more positive as the metal electronegativity increases. The oxygen charge becomes more negative as the anionic cluster charge increases, and in so doing, yields the maximum anionic charge separation. The electronic properties of the terminal carbonyl ligands are similar to those of carbon monoxide, whereas the electronic properties of the bridging carbonyl ligands are similar to those of the carbonyl group found in aldehydes and ketones.

  18. Linked-cluster perturbation theory for closed and open-shell systems: derivation of effective π-electron hamiltonians

    International Nuclear Information System (INIS)

    Brandow, B.H.

    1977-01-01

    The Brueckner--Goldstone form of linked-cluster perturbation theory is derived, together with its open-shell analog, by an elementary time-independent approach. This serves to focus attention on the physical interpretation of the results. The open-shell expansion is used to provide a straightforward justification for the effective π-electron Hamiltonians of planar organic molecules

  19. Electron induced formation and stability of molecular and cluster ions in gas phase and superfluid helium nanodroplets

    International Nuclear Information System (INIS)

    Aleem, M. A.

    2010-01-01

    The present PhD thesis represents a broad range study of electron induced formation and stability of positive and negative ions in gas phase and superfluid helium nanodroplets. The molecules studied are of industrial, environmental, plasma and biological relevance. The knowledge obtained from the study provides new insight for the proper understanding and control on energetics and dynamics of the reactions involved in the formation and fragmentation processes of the studied molecules and clusters. The experiments are accomplished and investigated using mass spectrometric techniques for the formation of molecular and cluster ions using different mass spectrometers available in our laboratory. One part of the work is focused on electron-induced reactions of the molecules in gas phase. Especially focus is laid to electron attachment to the isomers of mononitrotolouene used as an additive to explosives. The fragile nature and high internal energy of these molecules has lead to extensive fragmentation following the ionisation process. Dissociative electron attachment to the three different isomers has shown different resonances and therefore this process can be utilized to explicitly distinguish these isomers. Anion efficiency curves of the isomers have been studied using effusive molecular beam source in combination with a hemispherical electron monochromator as well as a Nier-type ion source attached to a sector field mass spectrometer. The outcome of the experiment is a reliable and effective detection method highly desirable for environmental and security reasons. Secondly, dissociative electron ionization of acetylene and propene is studied and their data is directly related to the plasma modelling for plasma fusion and processing reactors. Temperature effects for dissociative electron attachment to halo-hydrocarbons are also measured using a trochoidal electron monochromator. The second part of the work is concerned with the investigation of electron

  20. Controlled assembly and single electron charging of monolayer protected Au144 clusters: an electrochemistry and scanning tunneling spectroscopy study

    Science.gov (United States)

    Bodappa, Nataraju; Fluch, Ulrike; Fu, Yongchun; Mayor, Marcel; Moreno-García, Pavel; Siegenthaler, Hans; Wandlowski, Thomas

    2014-11-01

    Single gold particles may serve as room temperature single electron memory units because of their size dependent electronic level spacing. Here, we present a proof-of-concept study by electrochemically controlled scanning probe experiments performed on tailor-made Au particles of narrow dispersity. In particular, the charge transport characteristics through chemically synthesized hexane-1-thiol and 4-pyridylbenzene-1-thiol mixed monolayer protected Au144 clusters (MPCs) by differential pulse voltammetry (DPV) and electrochemical scanning tunneling spectroscopy (EC-STS) are reported. The pyridyl groups exposed by the Au-MPCs enable their immobilization on Pt(111) substrates. By varying the humidity during their deposition, samples coated by stacks of compact monolayers of Au-MPCs or decorated with individual, laterally separated Au-MPCs are obtained. DPV experiments with stacked monolayers of Au144-MPCs and EC-STS experiments with laterally separated individual Au144-MPCs are performed both in aqueous and ionic liquid electrolytes. Lower capacitance values were observed for individual clusters compared to ensemble clusters. This trend remains the same irrespective of the composition of the electrolyte surrounding the Au144-MPC. However, the resolution of the energy level spacing of the single clusters is strongly affected by the proximity of neighboring particles.Single gold particles may serve as room temperature single electron memory units because of their size dependent electronic level spacing. Here, we present a proof-of-concept study by electrochemically controlled scanning probe experiments performed on tailor-made Au particles of narrow dispersity. In particular, the charge transport characteristics through chemically synthesized hexane-1-thiol and 4-pyridylbenzene-1-thiol mixed monolayer protected Au144 clusters (MPCs) by differential pulse voltammetry (DPV) and electrochemical scanning tunneling spectroscopy (EC-STS) are reported. The pyridyl groups

  1. Investigation on the correlation between energy deposition and clustered DNA damage induced by low-energy electrons.

    Science.gov (United States)

    Liu, Wei; Tan, Zhenyu; Zhang, Liming; Champion, Christophe

    2018-05-01

    This study presents the correlation between energy deposition and clustered DNA damage, based on a Monte Carlo simulation of the spectrum of direct DNA damage induced by low-energy electrons including the dissociative electron attachment. Clustered DNA damage is classified as simple and complex in terms of the combination of single-strand breaks (SSBs) or double-strand breaks (DSBs) and adjacent base damage (BD). The results show that the energy depositions associated with about 90% of total clustered DNA damage are below 150 eV. The simple clustered DNA damage, which is constituted of the combination of SSBs and adjacent BD, is dominant, accounting for 90% of all clustered DNA damage, and the spectra of the energy depositions correlating with them are similar for different primary energies. One type of simple clustered DNA damage is the combination of a SSB and 1-5 BD, which is denoted as SSB + BD. The average contribution of SSB + BD to total simple clustered DNA damage reaches up to about 84% for the considered primary energies. In all forms of SSB + BD, the SSB + BD including only one base damage is dominant (above 80%). In addition, for the considered primary energies, there is no obvious difference between the average energy depositions for a fixed complexity of SSB + BD determined by the number of base damage, but average energy depositions increase with the complexity of SSB + BD. In the complex clustered DNA damage constituted by the combination of DSBs and BD around them, a relatively simple type is a DSB combining adjacent BD, marked as DSB + BD, and it is of substantial contribution (on average up to about 82%). The spectrum of DSB + BD is given mainly by the DSB in combination with different numbers of base damage, from 1 to 5. For the considered primary energies, the DSB combined with only one base damage contributes about 83% of total DSB + BD, and the average energy deposition is about 106 eV. However, the

  2. Electric field measurements on Cluster: comparing the double-probe and electron drift techniques

    Directory of Open Access Journals (Sweden)

    A. I. Eriksson

    2006-03-01

    Full Text Available The four Cluster satellites each carry two instruments designed for measuring the electric field: a double-probe instrument (EFW and an electron drift instrument (EDI. We compare data from the two instruments in a representative sample of plasma regions. The complementary merits and weaknesses of the two techniques are illustrated. EDI operations are confined to regions of magnetic fields above 30 nT and where wave activity and keV electron fluxes are not too high, while EFW can provide data everywhere, and can go far higher in sampling frequency than EDI. On the other hand, the EDI technique is immune to variations in the low energy plasma, while EFW sometimes detects significant nongeophysical electric fields, particularly in regions with drifting plasma, with ion energy (in eV below the spacecraft potential (in volts. We show that the polar cap is a particularly intricate region for the double-probe technique, where large nongeophysical fields regularly contaminate EFW measurments of the DC electric field. We present a model explaining this in terms of enhanced cold plasma wake effects appearing when the ion flow energy is higher than the thermal energy but below the spacecraft potential multiplied by the ion charge. We suggest that these conditions, which are typical of the polar wind and occur sporadically in other regions containing a significant low energy ion population, cause a large cold plasma wake behind the spacecraft, resulting in spurious electric fields in EFW data. This interpretation is supported by an analysis of the direction of the spurious electric field, and by showing that use of active potential control alleviates the situation.

  3. First-principles real-space tight-binding LMTO calculation of electronic structures for atomic clusters

    International Nuclear Information System (INIS)

    Xie, Z.L.; Dy, K.S.; Wu, S.Y.

    1997-01-01

    A real-space scheme has been developed for a first-principles calculation of electronic structures and total energies of atomic clusters. The scheme is based on the combination of the tight-binding linear muffin-tin orbital (TBLMTO) method and the method of real-space Green close-quote s function. With this approach, the local electronic density of states can be conveniently determined from the real-space Green close-quote s function. Furthermore, the full electron density of a cluster can be directly calculated in real space. The scheme has been shown to be very efficient due to the incorporation of the method of real-space Green close-quote s function and Delley close-quote s method of evaluating multicenter integrals. copyright 1996 The American Physical Society

  4. Origin-Independent Sum Over States Simulations of Magnetic and Electronic Circular Dichroism Spectra via the Localized Orbital/Local Origin Method

    Czech Academy of Sciences Publication Activity Database

    Štěpánek, Petr; Bouř, Petr

    2015-01-01

    Roč. 36, č. 10 (2015), s. 723-730 ISSN 0192-8651 R&D Projects: GA ČR GA13-03978S; GA ČR GAP208/11/0105 Grant - others:GA AV ČR(CZ) M200551205 Institutional support: RVO:61388963 Keywords : density functional theory * electronic circular dichroism * magnetic circular dichroism * origin-dependence Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.648, year: 2015

  5. Water-soluble phosphine-protected Au9 clusters: Electronic structures and nuclearity conversion via phase transfer

    Science.gov (United States)

    Yao, Hiroshi; Tsubota, Shuhei

    2017-08-01

    In this article, isolation, exploration of electronic structures, and nuclearity conversion of water-soluble triphenylphosphine monosulfonate (TPPS)-protected nonagold (Au9) clusters are outlined. The Au9 clusters are obtained by the reduction of solutions containing TPPS and HAuCl4 and subsequent electrophoretic fractionation. Mass spectrometry and elemental analysis reveal the formation of [Au9(TPPS)8]5- nonagold cluster. UV-vis absorption and magnetic circular dichroism (MCD) spectra of aqueous [Au9(TPPS)8]5- are quite similar to those of [Au9(PPh3)8]3+ in organic solvent, so the solution-phase structures are likely similar for both systems. Simultaneous deconvolution analysis of absorption and MCD spectra demonstrates the presence of some weak electronic transitions that are essentially unresolved in the UV-vis absorption. Quantum chemical calculations for a model compound [Au9(pH3)8]3+ show that the possible (solution-phase) skeletal structure of the nonagold cluster has D2h core symmetry rather than C4-symmetrical centered crown conformation, which is known as the crystal form of the Au9 compound. Moreover, we find a new nuclearity conversion route from Au9 to Au8; that is, phase transfer of aqueous [Au9(TPPS)8]5- into chloroform using tetraoctylammonium bromide yields [Au8(TPPS)8]6- clusters in the absence of excess phosphine.

  6. Refined energetic ordering for sulphate-water (n = 3-6) clusters using high-level electronic structure calculations

    Science.gov (United States)

    Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S.; Epifanovsky, Evgeny; Head-Gordon, Martin

    2012-10-01

    This work reports refinements of the energetic ordering of the known low-energy structures of sulphate-water clusters ? (n = 3-6) using high-level electronic structure methods. Coupled cluster singles and doubles with perturbative triples (CCSD(T)) is used in combination with an estimate of basis set effects up to the complete basis set limit using second-order Møller-Plesset theory. Harmonic zero-point energy (ZPE), included at the B3LYP/6-311 + + G(3df,3pd) level, was found to have a significant effect on the energetic ordering. In fact, we show that the energetic ordering is a result of a delicate balance between the electronic and vibrational energies. Limitations of the ZPE calculations, both due to electronic structure errors, and use of the harmonic approximation, probably constitute the largest remaining errors. Due to the often small energy differences between cluster isomers, and the significant role of ZPE, deuteration can alter the relative energies of low-lying structures, and, when it is applied in conjunction with calculated harmonic ZPEs, even alters the global minimum for n = 5. Experiments on deuterated clusters, as well as more sophisticated vibrational calculations, may therefore be quite interesting.

  7. Electron and photon reconstruction and performance in ATLAS using a dynamical, topological cell clustering-based approach

    CERN Document Server

    The ATLAS collaboration

    2017-01-01

    The electron and photon reconstruction in ATLAS has moved towards the use of a dynamical, topo- logical cell-based approach for cluster building, owing to advancements in the calibration procedure which allow for such a method to be applied. The move to this new technique allows for improved measurements of electron and photon energies, particularly in situations where an electron radiates a bremsstrahlung photon, or a photon converts to an electron-poistron pair. This note details the changes to the ATLAS electron and photon reconstruction software, and assesses its performance under current LHC luminosity conditions using simulated data. Changes to the converted photon reconstruction are also detailed, which improve the reconstruction efficiency of double-track converted photons, as well as reducing the reconstruction of spurious one-track converted photons. The performance of the new reconstruction algorithm is also presented in a number of important topologies relevant to precision Standard Model physics,...

  8. Electronic Structure of Transition Metal Clusters, Actinide Complexes and Their Reactivities

    Energy Technology Data Exchange (ETDEWEB)

    Krishnan Balasubramanian

    2009-07-18

    methods with all-electron Douglas-Kroll relativistic methods. We have the capabilities for computing full CI extrapolations including spin-orbit effects and several one-electron properties and electron density maps including spin-orbit effects. We are continuously collaborating with several experimental groups around the country and at National Labs to carry out computational studies on the DOE-BES funded projects. The past work in the last 3 years was primarily motivated and driven by the concurrent or recent experimental studies on these systems. We were thus significantly benefited by coordinating our computational efforts with experimental studies. The interaction between theory and experiment has resulted in some unique and exciting opportunities. For example, for the very first time ever, the upper spin-orbit component of a heavy trimer such as Au{sub 3} was experimentally observed as a result of our accurate computational study on the upper electronic states of gold trimer. Likewise for the first time AuH{sub 2} could be observed and interpreted clearly due to our computed potential energy surfaces that revealed the existence of a large barrier to convert the isolated AuH{sub 2} back to Au and H{sub 2}. We have also worked on yet to be observed systems and have made predictions for future experiments. We have computed the spectroscopic and thermodynamic properties of transition metal carbides transition metal clusters and compared our electronic states to the anion photodetachment spectra of Lai Sheng Wang. Prof Mike Morse and coworkers(funded also by DOE-BES) and Prof Stimle and coworkers(also funded by DOE-BES) are working on the spectroscopic properties of transition metal carbides and nitrides. Our predictions on the excited states of transition metal clusters such as Hf{sub 3}, Nb{sub 2}{sup +} etc., have been confirmed experimentally by Prof. Lombardi and coworkers using resonance Raman spectroscopy. We have also been studying larger complexes critical to the

  9. Electronic Structure of Transition Metal Clusters, Actinide Complexes and Their Reactivities

    International Nuclear Information System (INIS)

    Balasubramanian, Krishnan

    2009-01-01

    methods with all-electron Douglas-Kroll relativistic methods. We have the capabilities for computing full CI extrapolations including spin-orbit effects and several one-electron properties and electron density maps including spin-orbit effects. We are continuously collaborating with several experimental groups around the country and at National Labs to carry out computational studies on the DOE-BES funded projects. The past work in the last 3 years was primarily motivated and driven by the concurrent or recent experimental studies on these systems. We were thus significantly benefited by coordinating our computational efforts with experimental studies. The interaction between theory and experiment has resulted in some unique and exciting opportunities. For example, for the very first time ever, the upper spin-orbit component of a heavy trimer such as Au 3 was experimentally observed as a result of our accurate computational study on the upper electronic states of gold trimer. Likewise for the first time AuH 2 could be observed and interpreted clearly due to our computed potential energy surfaces that revealed the existence of a large barrier to convert the isolated AuH 2 back to Au and H 2 . We have also worked on yet to be observed systems and have made predictions for future experiments. We have computed the spectroscopic and thermodynamic properties of transition metal carbides transition metal clusters and compared our electronic states to the anion photodetachment spectra of Lai Sheng Wang. Prof Mike Morse and coworkers(funded also by DOE-BES) and Prof Stimle and coworkers(also funded by DOE-BES) are working on the spectroscopic properties of transition metal carbides and nitrides. Our predictions on the excited states of transition metal clusters such as Hf 3 , Nb 2 + etc., have been confirmed experimentally by Prof. Lombardi and coworkers using resonance Raman spectroscopy. We have also been studying larger complexes critical to the environmental management of high

  10. Van Allen Probes, THEMIS, GOES, and Cluster Observations of EMIC Waves, ULF Pulsations, and an Electron Flux Dropout

    Science.gov (United States)

    Sigsbee, K.; Kletzing, C. A.; Smith, C. W.; Macdowall, R.; Spence, H.; Reeves, G.; Blake, J. B.; Baker, D. N.; Green, J. C.; Singer, H. J.; hide

    2016-01-01

    We examined an electron flux dropout during the 12-14 November 2012 geomagnetic storm using observations from seven spacecraft: the two Van Allen Probes, Time History of Events and Macroscale Interactions during Substorms (THEMIS)-A (P5), Cluster 2, and Geostationary Operational Environmental Satellites (GOES) 13, 14, and 15. The electron fluxes for energies greater than 2.0 MeV observed by GOES 13, 14, and 15 at geosynchronous orbit and by the Van Allen Probes remained at or near instrumental background levels for more than 24 h from 12 to 14 November. For energies of 0.8 MeV, the GOES satellites observed two shorter intervals of reduced electron fluxes. The first interval of reduced 0.8 MeV electron fluxes on 12-13 November was associated with an interplanetary shock and a sudden impulse. Cluster, THEMIS, and GOES observed intense He+ electromagnetic ion cyclotron (EMIC) waves from just inside geosynchronous orbit out to the magnetopause across the dayside to the dusk flank. The second interval of reduced 0.8 MeV electron fluxes on 13-14 November was associated with a solar sector boundary crossing and development of a geomagnetic storm with Dstwaves observed by the Van Allen Probes near dawn. A combination of adiabatic effects, losses to the magnetopause, scattering by EMIC waves, and acceleration by ULF waves can explain the observed electron behavior.

  11. Ab initio study of the structural, magnetic, and electronic properties of copper and silver clusters and their alloys with one palladium atom

    Directory of Open Access Journals (Sweden)

    S. J Hashemifar

    2015-01-01

    Full Text Available In this paper, the structural, magnetic, and electronic properties of two- to nine-atom copper and silver clusters and their alloys with one palladium atom are investigated by using full-potential all-electron density functional computations. After calculating minimized energy of several structural isomers of every nanocluster, it is argued that the small size nanoclusters (up to size of 6, ‎ prefer planar structures, while by increasing size a 2D-3D structural transformation is observed. The structural transformation of pure and copper-palladium clusters occurs in the size of seven and that of silver-palladium cluster in happens at the size of six. The calculated second difference and dissociation energies confirm that the two- and eight- atom pure clusters and three- and seven- atom alloyed clusters are magic clusters. The electronic and magnetic properties of stable isomers are calculated and considered after applying many body based GW correction.

  12. Size effects in van der Waals clusters studied by spin and angle-resolved electron spectroscopy and multi-coincidence ion imaging

    International Nuclear Information System (INIS)

    Rolles, D; Pesic, Z D; Zhang, H; Bilodeau, R C; Bozek, J D; Berrah, N

    2007-01-01

    We have studied the valence and inner-shell photoionization of free rare-gas clusters by means of angle and spin resolved photoelectron spectroscopy and momentum resolving electron-multi-ion coincidence spectroscopy. The electron measurements probe the evolution of the photoelectron angular distribution and spin polarization parameters as a function of photon energy and cluster size, and reveal a strong cluster size dependence of the photoelectron angular distributions in certain photon energy regions. In contrast, the spin polarization parameter of the cluster photoelectrons is found to be very close to the atomic value for all covered photon energies and cluster sizes. The ion imaging measurements, which probe the fragmentation dynamics of multiply charged van der Waals clusters, also exhibit a pronounced cluster size dependence

  13. Kinetics of cluster-related defects in silicon sensors irradiated with monoenergetic electrons

    Science.gov (United States)

    Radu, R.; Pintilie, I.; Makarenko, L. F.; Fretwurst, E.; Lindstroem, G.

    2018-04-01

    This work focuses on the kinetic mechanisms responsible for the annealing behavior of radiation cluster-related defects with impact on the electrical performance of silicon sensors. Such sensors were manufactured on high resistivity n-type standard float-zone (STFZ) and oxygen enriched float-zone (DOFZ) material and had been irradiated with mono-energetic electrons of 3.5 MeV energy and fluences of 3 × 1014 cm-2 and 6 × 1014 cm-2. After irradiation, the samples were subjected either to isochronal or isothermal heat treatments in the temperature range from 80 °C to 300 °C. The specific investigated defects are a group of three deep acceptors [H(116 K), H(140 K), and H(152 K)] with energy levels in the lower half of the band gap and a shallow donor E(30 K) with a level at 0.1 eV below the conduction band. The stability and kinetics of these defects at high temperatures are discussed on the basis of the extracted activation energies and frequency factors. The annealing of the H defects takes place similarly in both types of materials, suggesting a migration rather than a dissociation mechanism. On the contrary, the E(30 K) defect shows a very different annealing behavior, being stable in STFZ even at 300 °C, but annealing-out quickly in DOFZ material at temperatures higher than 200 °C , with a high frequency factor of the order of 1013 s-1. Such a behavior rules out a dissociation process, and the different annealing behavior is suggested to be related to a bistable behavior of the defect.

  14. 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].

  15. 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

  16. 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].

  17. Inelastic electron scattering as an indicator of clustering in wave functions

    International Nuclear Information System (INIS)

    1998-01-01

    While the shell model is the most fundamental of nuclear structure models, states in light nuclei also have been described successfully in terms of clusters. Indeed, Wildemuth and Tang have shown a correspondence between the cluster and shell models, the clusters arising naturally as correlations out of the shell model Hamiltonian. For light nuclei, the cluster model reduces the many-body problem to a few-body one, with interactions occurring between the clusters. These interactions involve particle exchanges, since the nucleons may still be considered somewhat freely moving, with their motion not strictly confined to the clusters themselves. Such is the relation of the cluster model to the shell model. For a realistic shell model then, one may expect some evidence of clustering in the wave functions for those systems in which the cluster model is valid. The results obtained using the multi-ℎωshell model wave functions are closer in agreement with experiment than the results obtained using the 0ℎωwave functions. Yet in all cases, that level of agreement is not good, with the calculations underpredicting the measured values by at least a factor of two. This indicates that the shell model wave functions do not exhibit clustering behavior, which is expected to manifest itself at small momentum transfer. The exception is the transition to the 7 - /2 state in 7 Li, for which the value obtained from the γ-decay width is in agreement with the value obtained from the MK3W and (0 + 2 + 4)ℎωshell model calculations

  18. Inelastic electron scattering as an indicator of clustering in wave functions

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-09-01

    While the shell model is the most fundamental of nuclear structure models, states in light nuclei also have been described successfully in terms of clusters. Indeed, Wildemuth and Tang have shown a correspondence between the cluster and shell models, the clusters arising naturally as correlations out of the shell model Hamiltonian. For light nuclei, the cluster model reduces the many-body problem to a few-body one, with interactions occurring between the clusters. These interactions involve particle exchanges, since the nucleons may still be considered somewhat freely moving, with their motion not strictly confined to the clusters themselves. Such is the relation of the cluster model to the shell model. For a realistic shell model then, one may expect some evidence of clustering in the wave functions for those systems in which the cluster model is valid. The results obtained using the multi-{Dirac_h}{omega}shell model wave functions are closer in agreement with experiment than the results obtained using the 0{Dirac_h}{omega}wave functions. Yet in all cases, that level of agreement is not good, with the calculations underpredicting the measured values by at least a factor of two. This indicates that the shell model wave functions do not exhibit clustering behavior, which is expected to manifest itself at small momentum transfer. The exception is the transition to the 7{sup -}/2 state in {sup 7}Li, for which the value obtained from the {gamma}-decay width is in agreement with the value obtained from the MK3W and (0 + 2 + 4){Dirac_h}{omega}shell model calculations 17 refs., 1 tab., 2 figs.

  19. Electronic, Magnetic, and Redox Properties of [MFe(3)S(4)] Clusters (M = Cd, Cu, Cr) in Pyrococcus furiosus Ferredoxin.

    Science.gov (United States)

    Staples, Christopher R.; Dhawan, Ish K.; Finnegan, Michael G.; Dwinell, Derek A.; Zhou, Zhi Hao; Huang, Heshu; Verhagen, Marc F. J. M.; Adams, Michael W. W.; Johnson, Michael K.

    1997-12-03

    The ground- and excited-state properties of heterometallic [CuFe(3)S(4)](2+,+), [CdFe(3)S(4)](2+,+), and [CrFe(3)S(4)](2+,+) cubane clusters assembled in Pyrococcus furiosus ferredoxin have been investigated by the combination of EPR and variable-temperature/variable-field magnetic circular dichroism (MCD) studies. The results indicate Cd(2+) incorporation into [Fe(3)S(4)](0,-) cluster fragments to yield S = 2 [CdFe(3)S(4)](2+) and S = (5)/(2) [CdFe(3)S(4)](+) clusters and Cu(+) incorporation into [Fe(3)S(4)](+,0) cluster fragments to yield S = (1)/(2) [CuFe(3)S(4)](2+) and S = 2 [CuFe(3)S(4)](+) clusters. This is the first report of the preparation of cubane type [CrFe(3)S(4)](2+,+) clusters, and the combination of EPR and MCD results indicates S = 0 and S = (3)/(2) ground states for the oxidized and reduced forms, respectively. Midpoint potentials for the [CdFe(3)S(4)](2+,+), [CrFe(3)S(4)](2+,+), and [CuFe(3)S(4)](2+,+) couples, E(m) = -470 +/- 15, -440 +/- 10, and +190 +/- 10 mV (vs NHE), respectively, were determined by EPR-monitored redox titrations or direct electrochemistry at a glassy carbon electrode. The trends in redox potential, ground-state spin, and electron delocalization of [MFe(3)S(4)](2+,+) clusters in P. furiosus ferredoxin are discussed as a function of heterometal (M = Cr, Mn, Fe, Co, Ni, Cu, Zn, Cd, and Tl).

  20. 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.

  1. A critical size for emergence of nonbulk electronic and geometric structures in dodecanethiolate-protected Au clusters.

    Science.gov (United States)

    Negishi, Yuichi; Nakazaki, Tafu; Malola, Sami; Takano, Shinjiro; Niihori, Yoshiki; Kurashige, Wataru; Yamazoe, Seiji; Tsukuda, Tatsuya; Häkkinen, Hannu

    2015-01-28

    We report on how the transition from the bulk structure to the cluster-specific structure occurs in n-dodecanethiolate-protected gold clusters, Au(n)(SC12)m. To elucidate this transition, we isolated a series of Au(n)(SC12)m in the n range from 38 to ∼520, containing five newly identified or newly isolated clusters, Au104(SC12)45, Au(∼226)(SC12)(∼76), Au(∼253)(SC12)(∼90), Au(∼356)(SC12)(∼112), and Au(∼520)(SC12)(∼130), using reverse-phase high-performance liquid chromatography. Low-temperature optical absorption spectroscopy, powder X-ray diffractometry, and density functional theory (DFT) calculations revealed that the Au cores of Au144(SC12)60 and smaller clusters have molecular-like electronic structures and non-fcc geometric structures, whereas the structures of the Au cores of larger clusters resemble those of the bulk gold. A new structure model is proposed for Au104(SC12)45 based on combined approach between experiments and DFT calculations.

  2. Acceleration of Magnetospheric Relativistic Electrons by Ultra-Low Frequency Waves: A Comparison between Two Cases Observed by Cluster and LANL Satellites

    Science.gov (United States)

    Shao, X.; Fung, S. F.; Tan, L. C.; Sharma, A. S.

    2010-01-01

    Understanding the origin and acceleration of magnetospheric relativistic electrons (MREs) in the Earth's radiation belt during geomagnetic storms is an important subject and yet one of outstanding questions in space physics. It has been statistically suggested that during geomagnetic storms, ultra-low-frequency (ULF) Pc-5 wave activities in the magnetosphere are correlated with order of magnitude increase of MRE fluxes in the outer radiation belt. Yet, physical and observational understandings of resonant interactions between ULF waves and MREs remain minimum. In this paper, we show two events during storms on September 25, 2001 and November 25, 2001, the solar wind speeds in both cases were > 500 km/s while Cluster observations indicate presence of strong ULF waves in the magnetosphere at noon and dusk, respectively, during a approx. 3-hour period. MRE observations by the Los Alamos (LANL) spacecraft show a quadrupling of 1.1-1.5 MeV electron fluxes in the September 25, 2001 event, but only a negligible increase in the November 2.5, 2001 event. We present a detailed comparison between these two events. Our results suggest that the effectiveness of MRE acceleration during the September 25, 2001 event can be attributed to the compressional wave mode with strong ULF wave activities and the physical origin of MRE acceleration depends more on the distribution of toroidal and poloidal ULF waves in the outer radiation belt.

  3. On the calculation of the energies of dissociation, cohesion, vacancy formation, electron attachment, and the ionization potential of small metallic clusters containing a monovacancy

    Science.gov (United States)

    Pogosov, V. V.; Reva, V. I.

    2017-09-01

    In terms of the model of stable jellium, self-consistent calculations of spatial distributions of electrons and potentials, as well as of energies of dissociation, cohesion, vacancy formation, electron attachment, and ionization potentials of solid clusters of Mg N , Li N (with N ≤ 254 ) and of clusters containing a vacancy ( N ≥ 12) have been performed. The contribution of a monovacancy to the energy of the cluster and size dependences of its characteristics and of asymptotics have been discussed. Calculations have been performed using a SKIT-3 cluster at Glushkov Institute of Cybernetics, National Academy of Sciences, Ukraine (Rpeak = 7.4 Tflops).

  4. Metal centre effects on HNO binding in porphyrins and the electronic origin: metal's electronic configuration, position in the periodic table, and oxidation state.

    Science.gov (United States)

    Yang, Liu; Fang, Weihai; Zhang, Yong

    2012-04-21

    HNO binds to many different metals in organometallic and bioinorganic chemistry. To help understand experimentally observed metal centre effects, a quantum chemical investigation was performed, revealing clear general binding trends with respect to metal centre characteristics and the electronic origin for the first time. This journal is © The Royal Society of Chemistry 2012

  5. 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

  6. Structures, stability, magnetic moments and growth strategies of the Fe{sub n}N (n = 1–7) clusters: All-electron density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Li, Zhi, E-mail: lizhi81723700@163.com [School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan, 114051 (China); Zhao, Zhen [School of Chemistry and Life Science, Anshan Normal University, Anshan, 114007 (China)

    2017-02-01

    The geometries, electronic properties, magnetic moments and growth strategies of the Fe{sub n}N (n = 1–7) clusters are investigated using all-electron density functional theory. The results show that N doping significantly distorts the Fe{sub n} clusters. Fe{sub 4}N and Fe{sub 6}N clusters are more stable structures than other considered Fe{sub n}N clusters. Local peaks of HOMO-LUMO gap curve are found at n = 3, 7, implying that the chemical stability of the Fe{sub 3}N and Fe{sub 7}N clusters is higher. Fe{sub 2}N, Fe{sub 4}N and Fe{sub 6}N clusters have larger magnetic moments compared to other considered Fe{sub n}N (n = 1–7) clusters. It can be seen that the Fe{sub 5} clusters are easier to adsorb a Fe atom while the Fe{sub 4} clusters are easier to adsorb a N atom. The considered Fe{sub m}N clusters prefer to adsorb a Fe atom and larger Fe{sub m}N clusters are easier to grow. - Highlights: • The structural stability of the Fe{sub 4}N and Fe{sub 6}N clusters is higher. • The chemical stability of the Fe{sub 3}N and Fe{sub 7}N clusters is higher. • Fe{sub 5} clusters are easier to adsorb a Fe atom while Fe{sub 4} clusters are easier to adsorb a N atom. • Fe{sub n}N clusters prefer to adsorb a Fe atom.

  7. First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1-8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters.

    Science.gov (United States)

    Li, Cheng-Gang; Zhang, Jie; Zhang, Wu-Qin; Tang, Ya-Nan; Ren, Bao-Zeng; Hu, Yan-Fei

    2017-12-13

    The structural, electronic and magnetic properties of the (FeC) n (n = 1-8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6-311 + G* basis set is used for determining global minima on potential energy surfaces of (FeC) n clusters. Relatively stabilities are analyzed via computing their binding energies, second order difference and HOMO-LUMO gaps. In addition, the origin of magnetic properties, spin density and density of states are discussed in detail, respectively. At last, based on the same computational method, the structures, magnetic properties and density of states are systemically investigated for the 3d (V, Cr, Mn and Co) atom doped (FeC) 8 cluster.

  8. Molecular origin of differences in hole and electron mobility in amorphous Alq3--a multiscale simulation study.

    Science.gov (United States)

    Fuchs, Andreas; Steinbrecher, Thomas; Mommer, Mario S; Nagata, Yuki; Elstner, Marcus; Lennartz, Christian

    2012-03-28

    In order to determine the molecular origin of the difference in electron and hole mobilities of amorphous thin films of Alq(3) (meridional Alq(3) (tris(8-hydroxyquinoline) aluminium)) we performed multiscale simulations covering quantum mechanics, molecular mechanics and lattice models. The study includes realistic disordered morphologies, polarized site energies to describe diagonal disorder, quantum chemically calculated transfer integrals for the off-diagonal disorder, inner sphere reorganization energies and an approximative scheme for outer sphere reorganization energies. Intermolecular transfer rates were calculated via Marcus-theory and mobilities were simulated via kinetic Monte Carlo simulations and by a Master Equation approach. The difference in electron and hole mobility originates from the different localization of charge density in the radical anion (more delocalized) compared to the radical cation (more confined). This results in higher diagonal disorder for holes and less favourable overlap properties for the hole transfer integrals leading to an overall higher electron mobility.

  9. Reply to ``Comment on `Cluster methods for strongly correlated electron systems' ''

    Science.gov (United States)

    Biroli, G.; Kotliar, G.

    2005-01-01

    We reply to the Comment by Aryanpour, Maier, and Jarrell [Phys. Rev. B 71, 037101 (2005)] on our paper [Phys. Rev. B 65, 155112 (2002)]. We demonstrate, using general arguments and explicit examples, that whenever the correlation length is finite, local observables converge exponentially fast in the cluster size Lc within cellular dynamical mean field theory. This is a faster rate of convergence than the 1/ L2c behavior of the dynamical cluster approximation, thus refuting the central assertion of their Comment.

  10. Linked-cluster formulation of electron-hole interaction kernel in real-space representation without using unoccupied states.

    Science.gov (United States)

    Bayne, Michael G; Scher, Jeremy A; Ellis, Benjamin H; Chakraborty, Arindam

    2018-05-21

    Electron-hole or quasiparticle representation plays a central role in describing electronic excitations in many-electron systems. For charge-neutral excitation, the electron-hole interaction kernel is the quantity of interest for calculating important excitation properties such as optical gap, optical spectra, electron-hole recombination and electron-hole binding energies. The electron-hole interaction kernel can be formally derived from the density-density correlation function using both Green's function and TDDFT formalism. The accurate determination of the electron-hole interaction kernel remains a significant challenge for precise calculations of optical properties in the GW+BSE formalism. From the TDDFT perspective, the electron-hole interaction kernel has been viewed as a path to systematic development of frequency-dependent exchange-correlation functionals. Traditional approaches, such as MBPT formalism, use unoccupied states (which are defined with respect to Fermi vacuum) to construct the electron-hole interaction kernel. However, the inclusion of unoccupied states has long been recognized as the leading computational bottleneck that limits the application of this approach for larger finite systems. In this work, an alternative derivation that avoids using unoccupied states to construct the electron-hole interaction kernel is presented. The central idea of this approach is to use explicitly correlated geminal functions for treating electron-electron correlation for both ground and excited state wave functions. Using this ansatz, it is derived using both diagrammatic and algebraic techniques that the electron-hole interaction kernel can be expressed only in terms of linked closed-loop diagrams. It is proved that the cancellation of unlinked diagrams is a consequence of linked-cluster theorem in real-space representation. The electron-hole interaction kernel derived in this work was used to calculate excitation energies in many-electron systems and results

  11. Electron impact ionization of size selected hydrogen clusters (H2)N: ion fragment and neutral size distributions.

    Science.gov (United States)

    Kornilov, Oleg; Toennies, J Peter

    2008-05-21

    Clusters consisting of normal H2 molecules, produced in a free jet expansion, are size selected by diffraction from a transmission nanograting prior to electron impact ionization. For each neutral cluster (H2)(N) (N=2-40), the relative intensities of the ion fragments Hn+ are measured with a mass spectrometer. H3+ is found to be the most abundant fragment up to N=17. With a further increase in N, the abundances of H3+, H5+, H7+, and H9+ first increase and, after passing through a maximum, approach each other. At N=40, they are about the same and more than a factor of 2 and 3 larger than for H11+ and H13+, respectively. For a given neutral cluster size, the intensities of the ion fragments follow a Poisson distribution. The fragmentation probabilities are used to determine the neutral cluster size distribution produced in the expansion at a source temperature of 30.1 K and a source pressure of 1.50 bar. The distribution shows no clear evidence of a magic number N=13 as predicted by theory and found in experiments with pure para-H2 clusters. The ion fragment distributions are also used to extract information on the internal energy distribution of the H3+ ions produced in the reaction H2+ + H2-->H3+ +H, which is initiated upon ionization of the cluster. The internal energy is assumed to be rapidly equilibrated and to determine the number of molecules subsequently evaporated. The internal energy distribution found in this way is in good agreement with data obtained in an earlier independent merged beam scattering experiment.

  12. Van Allen Probes, THEMIS, GOES, and Cluster Observations of EMIC Waves, ULF Pulsations, and an Electron Flux Dropout

    Science.gov (United States)

    Sigsbee, K.; Kletzing, C. A.; Smith, C. W.; Macdowall, R.; Spence, H.; Reeves, G.; Blake, J. B.; Baker, D. N.; Green, J. C.; Singer, H. J.; hide

    2016-01-01

    We examined an electron flux dropout during the 12-14 November 2012 geomagnetic storm using observations from seven spacecraft: the two Van Allen Probes, Time History of Events and Macroscale Interactions during Substorms (THEMIS)-A (P5), Cluster 2, and Geostationary Operational Environmental Satellites (GOES) 13, 14, and 15. The electron fluxes for energies greater than 2.0 MeV observed by GOES 13, 14, and 15 at geosynchronous orbit and by the Van Allen Probes remained at or near instrumental background levels for more than 24 h from 12 to 14 November. For energies of 0.8 MeV, the GOES satellites observed two shorter intervals of reduced electron fluxes. The first interval of reduced 0.8 MeV electron fluxes on 12-13 November was associated with an interplanetary shock and a sudden impulse. Cluster, THEMIS, and GOES observed intense He+ electromagnetic ion cyclotron (EMIC) waves from just inside geosynchronous orbit out to the magnetopause across the dayside to the dusk flank. The second interval of reduced 0.8 MeV electron fluxes on 13-14 November was associated with a solar sector boundary crossing and development of a geomagnetic storm with Dst<100 nT. At the start of the recovery phase, both the 0.8 and 2.0 MeV electron fluxes finally returned to near prestorm values, possibly in response to strong ultralow frequency (ULF) waves observed by the Van Allen Probes near dawn. A combination of adiabatic effects, losses to the magnetopause, scattering by EMIC waves, and acceleration by ULF waves can explain the observed electron behavior.

  13. Origin of the 20-electron structure of Mg3 MnH7 : Density functional calculations

    Science.gov (United States)

    Gupta, M.; Singh, D. J.; Gupta, R.

    2005-03-01

    The electronic structure and stability of the 20-electron complex hydride, Mg3MnH7 is studied using density functional calculations. The heat of formation is larger in magnitude than that of MgH2 . The deviation from the 18-electron rule is explained by the predominantly ionic character of the band structure and a large crystal-field splitting of the Mn d bands. In particular, each H provides one deep band accomodating two electrons, while the Mn t2g bands hold an additional six electrons per formula unit.

  14. Manipulation of Origin of Life Molecules: Recognizing Single-Molecule Conformations in β-Carotene and Chlorophyll-a/β-Carotene Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ngo, Anh T.; Skeini, Timur [Nanoscale; amp, Quantum Phenomena Institute and Physics & amp, Astronomy Department, Ohio University, Athens, Ohio 45701, United States; Iancu, Violeta [Nanoscale; amp, Quantum Phenomena Institute and Physics & amp, Astronomy Department, Ohio University, Athens, Ohio 45701, United States; Redfern, Paul C.; Curtiss, Larry A.; Hla, Saw Wai [Nanoscale; amp, Quantum Phenomena Institute and Physics & amp, Astronomy Department, Ohio University, Athens, Ohio 45701, United States

    2018-01-11

    Carotenoids and chlorophyll are essential parts of plant leaves and are involved in photosynthesis, a vital biological process responsible for the origin of life on Earth. Here, we investigate how beta-carotene and chlorophyll-a form mixed molecular phases On a Au(111) surface using low-temperature scanning tunneling microscopy and molecular manipulation at the single-molecule level supported by density functional theory calculations. By isolating individual molecules from nanoscale molecular clusters with a scanning tunneling microscope tip, we are able to identify five beta-carotene conformations including a structure exhibiting a three-dimensional conformation. Furthermore, molecular resolution images enable direct visualization of beta-carotene/chlorophyll-a clsuters, with intimate structural details highlighting how they pair: beta-carotene preferentially positions next to chlorophyll-a and induces switching of chlorophyll-a from straight to several bent tail conformations in the molecular clusters.

  15. New Theoretical Developments in Exploring Electronically Excited States: Including Localized Configuration Interaction Singles and Application to Large Helium Clusters

    Science.gov (United States)

    Closser, Kristina Danielle

    This thesis presents new developments in excited state electronic structure theory. Contrasted with the ground state, the electronically excited states of atoms and molecules often are unstable and have short lifetimes, exhibit a greater diversity of character and are generally less well understood. The very unusual excited states of helium clusters motivated much of this work. These clusters consist of large numbers of atoms (experimentally 103--109 atoms) and bands of nearly degenerate excited states. For an isolated atom the lowest energy excitation energies are from 1s → 2s and 1s → 2 p transitions, and in clusters describing the lowest energy band minimally requires four states per atom. In the ground state the clusters are weakly bound by van der Waals interactions, however in the excited state they can form well-defined covalent bonds. The computational cost of quantum chemical calculations rapidly becomes prohibitive as the size of the systems increase. Standard excited-state methods such as configuration interaction singles (CIS) and time-dependent density functional theory (TD-DFT) can be used with ≈100 atoms, and are optimized to treat only a few states. Thus, one of our primary aims is to develop a method which can treat these large systems with large numbers of nearly degenerate excited states. Additionally, excited states are generally formed far from their equilibrium structures. Vertical excitations from the ground state induce dynamics in the excited states. Thus, another focus of this work is to explore the results of these forces and the fate of the excited states. Very little was known about helium cluster excited states when this work began, thus we first investigated the excitations in small helium clusters consisting of 7 or 25 atoms using CIS. The character of these excited states was determined using attachment/detachment density analysis and we found that in the n = 2 manifold the excitations could generally be interpreted as

  16. Interinstrument calibration using magnetic field data from the flux-gate magnetometer (FGM) and electron drift instrument (EDI) onboard Cluster

    Science.gov (United States)

    Nakamura, R.; Plaschke, F.; Teubenbacher, R.; Giner, L.; Baumjohann, W.; Magnes, W.; Steller, M.; Torbert, R. B.; Vaith, H.; Chutter, M.; Fornaçon, K.-H.; Glassmeier, K.-H.; Carr, C.

    2014-01-01

    We compare the magnetic field data obtained from the flux-gate magnetometer (FGM) and the magnetic field data deduced from the gyration time of electrons measured by the electron drift instrument (EDI) onboard Cluster to determine the spin-axis offset of the FGM measurements. Data are used from orbits with their apogees in the magnetotail, when the magnetic field magnitude was between about 20 and 500 nT. Offset determination with the EDI-FGM comparison method is of particular interest for these orbits, because no data from solar wind are available in such orbits to apply the usual calibration methods using the Alfvén waves. In this paper, we examine the effects of the different measurement conditions, such as direction of the magnetic field relative to the spin plane and field magnitude in determining the FGM spin-axis offset, and also take into account the time-of-flight offset of the EDI measurements. It is shown that the method works best when the magnetic field magnitude is less than about 128 nT and when the magnetic field is aligned near the spin-axis direction. A remaining spin-axis offset of about 0.4 ∼ 0.6 nT was observed for Cluster 1 between July and October 2003. Using multipoint multi-instrument measurements by Cluster we further demonstrate the importance of the accurate determination of the spin-axis offset when estimating the magnetic field gradient.

  17. The origin and orbit of the old, metal-rich, open cluster NGC 6791. Insights from kinematics

    Czech Academy of Sciences Publication Activity Database

    Jílková, L.; Carraro, G.; Jungwiert, Bruno; Minchev, I.

    2012-01-01

    Roč. 541, April (2012), A64/1-A64/11 ISSN 0004-6361 R&D Projects: GA MŠk(CZ) LC06014; GA ČR GD205/08/H005 Institutional research plan: CEZ:AV0Z10030501 Keywords : galaxy * kinematics and dynamics * open clusters and associations Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 5.084, year: 2012

  18. Computational Chemistry of Modified [MFe3S4] and [M2Fe2S4] Clusters: Assessment of Trends in Electronic Structure and Properties

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta; Ooi, Bee Lean; Christensen, Hans Erik Mølager

    2008-01-01

    The aim of this work is to understand the molecular evolution of iron−sulfur clusters in terms of electronic structure and function. Metal-substituted models of biological [Fe4S4] clusters in oxidation states [MxFe4−xS4]3+/2+/1+ have been studied by density functional theory (M = Cr, Mn, Fe, Co, ...

  19. Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions

    International Nuclear Information System (INIS)

    Ehara, Masahiro; Piecuch, Piotr; Lutz, Jesse J.; Gour, Jeffrey R.

    2012-01-01

    Graphical abstract: Electronically excited states of CuCl 4 2- and CuBr 4 2- are determined using the scalar relativistic symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster calculations. The results are compared with experimental spectra. Highlights: ► Electronic spectra of CuCl 4 2- and CuBr 4 2- are examined by SAC-CI and EOMCC methods. ► Relativistic SAC-CI and EOMCC results are compared with experimental spectra. ► An assignment of bands in the CuCl 4 2- and CuBr 4 2- absorption spectra is obtained. ► Relativistic effects affect excitation energies and ground-state geometries. ► The effect of relativity on the oscillator strengths is generally small. - Abstract: The valence excitation spectra of the copper tetrachloride and copper tetrabromide open-shell dianions, CuCl 4 2- and CuBr 4 2- , respectively, are investigated by a variety of symmetry-adapted-cluster configuration-interaction (SAC-CI) and equation-of-motion coupled-cluster (EOMCC) methods. The valence excited states of the CuCl 4 2- and CuBr 4 2- species that correspond to transitions from doubly occupied molecular orbitals (MOs) to a singly occupied MO (SOMO), for which experimental spectra are available, are examined with the ionized (IP) variants of the SAC-CI and EOMCC methods. The higher-energy excited states of CuCl 4 2- and CuBr 4 2- that correspond to transitions from SOMO to unoccupied MOs, which have not been characterized experimentally, are determined using the electron-attached (EA) SAC-CI and EOMCC approaches. An emphasis is placed on the scalar relativistic SAC-CI and EOMCC calculations based on the spin-free part of the second-order Douglass–Kroll–Hess Hamiltonian (DKH2) and on a comparison of the results of the IP and EA SAC-CI and EOMCC calculations with up to 2-hole-1-particle (2h-1p) and 2-particle-1-hole (2p-1h) excitations, referred to as the IP-SAC-CI SD-R and IP-EOMCCSD(2h-1p) methods in the IP case and EA-SAC-CI SD-R and EA

  20. Experimental evidence for fast cluster formation of chain oxygen vacancies in YBa2Cu3O7-d being at the origin of the fishtail anomaly

    OpenAIRE

    Erb, Andreas; Manuel, Alfred A.; Dhalle, Marc; Marti, Frank; Genoud, Jean-Yves; Revaz, Bernard; Junod, Alain; Vasumathi, Dharmavaram; Ishibashi, Shoji; Shukla, Abhay; Walker, Eric; Fischer, Oystein; Fluekiger, Rene; Pozzi, Riccardo; Mali, Mihael

    1998-01-01

    We report on three different and complementary measurements, namely magnetisation measurements, positron annihilation spectroscopy and NMR measurements, which give evidence that the formation of oxygen vacancy clusters is on the origin of the fishtail anomaly in YBa2Cu3O7-d. While in the case of YBa2Cu3O7.0 the anomaly is intrinsically absent, it can be suppressed in the optimally doped state where vacancies are present. We therefore conclude that the single vacancies or point defects can not...

  1. STEMsalabim: A high-performance computing cluster friendly code for scanning transmission electron microscopy image simulations of thin specimens

    International Nuclear Information System (INIS)

    Oelerich, Jan Oliver; Duschek, Lennart; Belz, Jürgen; Beyer, Andreas; Baranovskii, Sergei D.; Volz, Kerstin

    2017-01-01

    Highlights: • We present STEMsalabim, a modern implementation of the multislice algorithm for simulation of STEM images. • Our package is highly parallelizable on high-performance computing clusters, combining shared and distributed memory architectures. • With STEMsalabim, computationally and memory expensive STEM image simulations can be carried out within reasonable time. - Abstract: We present a new multislice code for the computer simulation of scanning transmission electron microscope (STEM) images based on the frozen lattice approximation. Unlike existing software packages, the code is optimized to perform well on highly parallelized computing clusters, combining distributed and shared memory architectures. This enables efficient calculation of large lateral scanning areas of the specimen within the frozen lattice approximation and fine-grained sweeps of parameter space.

  2. Coordination-resolved local bond contraction and electron binding-energy entrapment of Si atomic clusters and solid skins

    Energy Technology Data Exchange (ETDEWEB)

    Bo, Maolin; Huang, Yongli; Zhang, Ting [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); Wang, Yan, E-mail: ywang8@hnust.edu.cn, E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Zhang, Xi [School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Li, Can [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China); Sun, Chang Q., E-mail: ywang8@hnust.edu.cn, E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China)

    2014-04-14

    Consistency between x-ray photoelectron spectroscopy measurements and density-function theory calculations confirms our bond order-length-strength notation-incorporated tight-binding theory predictions on the quantum entrapment of Si solid skin and atomic clusters. It has been revealed that bond-order deficiency shortens and strengthens the Si-Si bond, which results in the local densification and quantum entrapment of the core and valence electrons. Unifying Si clusters and Si(001) and (111) skins, this mechanism has led to quantification of the 2p binding energy of 96.089 eV for an isolated Si atom, and their bulk shifts of 2.461 eV. Findings evidence the significance of atomic undercoordination that is of great importance to device performance.

  3. STEMsalabim: A high-performance computing cluster friendly code for scanning transmission electron microscopy image simulations of thin specimens

    Energy Technology Data Exchange (ETDEWEB)

    Oelerich, Jan Oliver, E-mail: jan.oliver.oelerich@physik.uni-marburg.de; Duschek, Lennart; Belz, Jürgen; Beyer, Andreas; Baranovskii, Sergei D.; Volz, Kerstin

    2017-06-15

    Highlights: • We present STEMsalabim, a modern implementation of the multislice algorithm for simulation of STEM images. • Our package is highly parallelizable on high-performance computing clusters, combining shared and distributed memory architectures. • With STEMsalabim, computationally and memory expensive STEM image simulations can be carried out within reasonable time. - Abstract: We present a new multislice code for the computer simulation of scanning transmission electron microscope (STEM) images based on the frozen lattice approximation. Unlike existing software packages, the code is optimized to perform well on highly parallelized computing clusters, combining distributed and shared memory architectures. This enables efficient calculation of large lateral scanning areas of the specimen within the frozen lattice approximation and fine-grained sweeps of parameter space.

  4. Microscopic solvation of a lithium atom in water-ammonia mixed clusters: solvent coordination and electron localization in presence of a counterion.

    Science.gov (United States)

    Pratihar, Subha; Chandra, Amalendu

    2008-07-14

    The microsolvation structures and energetics of water-ammonia mixed clusters containing a lithium atom, i.e., Li(H(2)O)(n)(NH(3)), n = 1-5, are investigated by means of ab initio theoretical calculations. Several structural aspects such as the solvent coordination to the metal ion and binding motifs of the free valence electron of the metal are investigated. We also study the energetics aspects such as the dependence of vertical ionization energies on the cluster size, and all these structural and energetics aspects are compared to the corresponding results of previously studied anionic water-ammonia clusters without a metal ion. It is found that the Li-O and Li-N interactions play a very important role in stabilizing the lithium-water-ammonia clusters, and the presence of these metal ion-solvent interactions also affect the characteristics of electron solvation in these clusters. This is seen from the spatial distribution of the singly occupied molecular orbital (SOMO) which holds the ejected valence electron of the Li atom. For very small clusters, SOMO electron density is found to exist mainly at the vicinity of the Li atom, whereas for larger clusters, it is distributed outside the first solvation shell. The free dangling hydrogens of water and ammonia molecules are involved in capturing the SOMO electron density. In some of the conformers, OH{e}HO and OH{e}HN types of interactions are found to be present. The presence of the metal ion at the center of the cluster ensures that the ejected electron is solvated at a surface state only, whereas both surface and interiorlike states were found for the free electron in the corresponding anionic clusters without a metal ion. The vertical ionization energies of the present clusters are found to be higher than the vertical detachment energies of the corresponding anionic clusters which signify a relatively stronger binding of the free electron in the presence of the positive metal counterion. The shifts in different

  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. Application of relativistic coupled-cluster theory to electron impact excitation of Mg+ in the plasma environment

    Science.gov (United States)

    Sharma, Lalita; Sahoo, Bijaya Kumar; Malkar, Pooja; Srivastava, Rajesh

    2018-01-01

    A relativistic coupled-cluster theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the 3 s 2 S 1/2-3 p 2 P 1/2;3/2 resonance transitions are investigated in the singly charged magnesium (Mg+) ion using this theory. Accuracies of wave functions of Mg+ are justified by evaluating its attachment energies of the relevant states and compared with the experimental values. The continuum wave function of the projectile electron are obtained by solving Dirac equations assuming distortion potential as static potential of the ground state of Mg+. Comparison of the calculated electron impact excitation differential and total cross-sections with the available measurements are found to be in very good agreements at various incident electron energies. Further, calculations are carried out in the plasma environment in the Debye-Hückel model framework, which could be useful in the astrophysics. Influence of plasma strength on the cross-sections as well as linear polarization of the photon emission in the 3 p 2 P 3/2-3 s 2 S 1/2 transition is investigated for different incident electron energies.

  7. Radiation enhanced copper clustering processes in Fe-Cu alloys during electron and ion irradiations as measured by electrical resistivity

    International Nuclear Information System (INIS)

    Ishino, S.; Chimi, Y.; Bagiyono; Tobita, T.; Ishikawa, N.; Suzuki, M.; Iwase, A.

    2003-01-01

    To study the mechanism of radiation-enhanced clustering of copper atoms in Fe-Cu alloys, in situ electrical resistivity measurements are performed during irradiation with 100 MeV carbon ions and with 2 MeV electrons at 300 K. Two kinds of highly pure Fe-Cu alloys with Cu content of 0.02 and 0.6 wt% are used. The results are summarized as follows: - Although there is a steep initial resistivity increase below about 10 μdpa, the resistivity steadily decreases after this initial transient in Fe-0.6wt%Cu alloy, while in Fe-0.02wt%Cu alloy, the resistivity either decreases slowly or stays almost constant. The rate of change in resistivity depends on copper concentration. - The rate of change in resistivity per dpa is larger for electron irradiation than for ion irradiation. - Change in dose rate from 10 -8 to 10 -9 dpa/s slightly enhances the rate of resistivity change per dpa. The decrease in resistivity with dose is considered to be due to clustering or precipitation of copper atoms. The initial abrupt increase in resistivity is too large to be accounted for by initial introduction of point defects before copper clustering. Tentatively the phenomenon is explained as due to the formation of embryos of copper precipitates with a large strain field around them. Quantitative evaluation of the results using resistivity contribution of a unit concentration of Frenkel pairs and that of copper atoms gives an important conclusion that more than one copper atom are removed from solid solution by one Frenkel pair. The clustering efficiency is surprisingly high in the present case compared with the ordinary radiation-induced or radiation-enhanced precipitation processes

  8. Combining in situ transmission electron microscopy irradiation experiments with cluster dynamics modeling to study nanoscale defect agglomeration in structural metals

    International Nuclear Information System (INIS)

    Xu Donghua; Wirth, Brian D.; Li Meimei; Kirk, Marquis A.

    2012-01-01

    We present a combinatorial approach that integrates state-of-the-art transmission electron microscopy (TEM) in situ irradiation experiments and high-performance computing techniques to study irradiation defect dynamics in metals. Here, we have studied the evolution of visible defect clusters in nanometer-thick molybdenum foils under 1 MeV krypton ion irradiation at 80 °C through both cluster dynamics modeling and in situ TEM experiments. The experimental details are reported elsewhere; we focus here on the details of model construction and comparing the model with the experiments. The model incorporates continuous production of point defects and/or small clusters, and the accompanying interactions, which include clustering, recombination and loss to the surfaces that result from the diffusion of the mobile defects. To account for the strong surface effect in thin TEM foils, the model includes one-dimensional spatial dependence along the foil depth, and explicitly treats the surfaces as black sinks. The rich amount of data (cluster number density and size distribution at a variety of foil thickness, irradiation dose and dose rate) offered by the advanced in situ experiments has allowed close comparisons with computer modeling and permitted significant validation and optimization of the model in terms of both physical model construct (damage production mode, identities of mobile defects) and parameterization (diffusivities of mobile defects). The optimized model exhibits good qualitative and quantitative agreement with the in situ TEM experiments. The combinatorial approach is expected to bring a unique opportunity for the study of radiation damage in structural materials.

  9. Nuclear spin transitions in the kHz range in Rydberg matter clusters give precise values of the internal magnetic field from orbiting Rydberg electrons

    International Nuclear Information System (INIS)

    Holmlid, Leif

    2009-01-01

    Clusters of the electronically excited condensed matter Rydberg matter (RM) are planar and sixfold symmetric with specific magic numbers N as shown by rotational spectroscopy of potassium K N clusters [L. Holmlid, Mol. Phys. 105 (2007) 933; L. Holmlid, J. Mol. Struct. 885 (2008) 122]. In radio frequency emission spectra from such clusters, features are observed that are due to the hyperfine interaction between the atomic nucleus 39 K and two Rydberg electrons. These electrons exist in a doubly excited K atom at n'' = 5 or 6 in a 'sleeping-top' type rotating cluster. Such low excited electrons were observed recently in optical intra-cavity experiments in K(RM), where the electrons in the conduction band are involved in the angular momentum conservation in the stimulated emission. Here we show that the agreement with the theoretical description of circular Rydberg states is excellent within ±0.2% in the magnetic field, invoking angular momentum conservation by electrons in the condensed phase. Sleeping-top clusters may form stacks of clusters, and it is likely that such stacks are the emitting entities involved in the two nuclear spin series observed.

  10. Publisher Correction: Nanoplasmonic electron acceleration by attosecond-controlled forward rescattering in silver clusters.

    Science.gov (United States)

    Passig, Johannes; Zherebtsov, Sergey; Irsig, Robert; Arbeiter, Mathias; Peltz, Christian; Göde, Sebastian; Skruszewicz, Slawomir; Meiwes-Broer, Karl-Heinz; Tiggesbäumker, Josef; Kling, Matthias F; Fennel, Thomas

    2018-02-07

    The original PDF version of this Article contained an error in Equation 1. The original HTML version of this Article contained errors in Equation 2 and Equation 4. These errors have now been corrected in both the PDF and the HTML versions of the Article.

  11. Observation and Theoretical Description of Periodic Geometric Rearrangement in Electronically Excited Nonstoichiometric Sodium-Fluoride Clusters

    Czech Academy of Sciences Publication Activity Database

    Vajda, Š.; Lupulescu, C.; Merli, A.; Budzyn, F.; Wöste, L.; Hartmann, M.; Pittner, Jiří; Bonačič-Koutecký, V.

    2002-01-01

    Roč. 89, č. 21 (2002), s. 213404.1-213404.4 ISSN 0031-9007 Institutional research plan: CEZ:AV0Z4040901 Keywords : alkali-halide clusters * Wigner distribution approach * ab initio Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 7.323, year: 2002

  12. A Calculation of the radioactivity induced in PWR cluster control rods with the origin and casmo codes

    International Nuclear Information System (INIS)

    Ekberg, K.

    1980-03-01

    The radioactivity induced in PWR cluster control rods during reactor operation has been calculated using the computer programme ORIGEN. Neutron fluxes and spectrum conditions as well as the strongly shielded cross sections for the absorber materials Ag, In and Cd have been obtained by running the cell and assembly code CASMO for a couple of typical cases. The results show that Ag-110m, Fe-55 and Co-60 give the largest activity contributions in the interval 1-10 years after the end of irradiation, and Ni-63 and Cd-113m in a longer time perspective. (author)

  13. Discrete Visible Luminescence of Helium Atoms and Molecules Desorbing from Helium Clusters: The Role of Electronic, Vibrational, and Rotational Energy Transfer

    International Nuclear Information System (INIS)

    von Haeften, K.; von Pietrowski, R.; Moeller, T.; Joppien, M.; Moussavizadeh, L.; de Castro, A.R.

    1997-01-01

    Discrete visible and near-infrared luminescence of a beam of photoexcited helium clusters is reported. The emission lines are attributed to free helium atoms and molecules desorbing from clusters in electronically excited states. Depending on the excitation energy, various atomic and molecular singlet and triplet states are involved in the relaxation process. With increasing cluster size the intensity of molecular transitions becomes dominant. The temperature of ejected molecules could be estimated to T vib ∼2500 K and T rot ∼450 K and is much higher than that of the cluster itself. copyright 1997 The American Physical Society

  14. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

    International Nuclear Information System (INIS)

    Closser, Kristina D.; Head-Gordon, Martin; Gessner, Oliver

    2014-01-01

    The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He 7 were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He 2 * , and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed

  15. On the origin of field-aligned beams at the quasi-perpendicular bow shock: multi-spacecraft observations by Cluster

    Directory of Open Access Journals (Sweden)

    H. Kucharek

    2004-07-01

    Full Text Available Two distinct populations of reflected and accelerated ions are known to originate from quasi-perpendicular shocks, gyrating ions and reflected ion beams. Recent observations under such bow shock conditions with Cluster have shown strong evidence that both particle distributions appear to emerge from the same reflection process. In this paper the basic production mechanism of field-aligned beams has been investigated by using CLUSTER multi-spacecraft measurements. We have analyzed several quasi-perpendicular shocks with the Cluster Ion Spectrometry experiment (CIS and followed the spatial and temporal evolution of the reflected and transmitted ion populations across the shock. These observations show that the field-aligned beams most likely result from effective scattering in pitch angle during reflection in the shock ramp. Investigating a low Mach number shock, leakage of a fraction of the thermalized ion distribution in the downstream region does not appear to be the source as the volume in phase space occupied by beam ions is empty downstream of the shock ramp.

  16. The origin of the selectivity and activity of ruthenium-cluster catalysts for fuel-cell feed-gas purification: a gas-phase approach.

    Science.gov (United States)

    Lang, Sandra M; Bernhardt, Thorsten M; Krstić, Marjan; Bonačić-Koutecký, Vlasta

    2014-05-19

    Gas-phase ruthenium clusters Ru(n)(+) (n=2-6) are employed as model systems to discover the origin of the outstanding performance of supported sub-nanometer ruthenium particles in the catalytic CO methanation reaction with relevance to the hydrogen feed-gas purification for advanced fuel-cell applications. Using ion-trap mass spectrometry in conjunction with first-principles density functional theory calculations three fundamental properties of these clusters are identified which determine the selectivity and catalytic activity: high reactivity toward CO in contrast to inertness in the reaction with CO2; promotion of cooperatively enhanced H2 coadsorption and dissociation on pre-formed ruthenium carbonyl clusters, that is, no CO poisoning occurs; and the presence of Ru-atom sites with a low number of metal-metal bonds, which are particularly active for H2 coadsorption and activation. Furthermore, comprehensive theoretical investigations provide mechanistic insight into the CO methanation reaction and discover a reaction route involving the formation of a formyl-type intermediate. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Rapid direct analysis to discriminate geographic origin of extra virgin olive oils by flash gas chromatography electronic nose and chemometrics.

    Science.gov (United States)

    Melucci, Dora; Bendini, Alessandra; Tesini, Federica; Barbieri, Sara; Zappi, Alessandro; Vichi, Stefania; Conte, Lanfranco; Gallina Toschi, Tullia

    2016-08-01

    At present, the geographical origin of extra virgin olive oils can be ensured by documented traceability, although chemical analysis may add information that is useful for possible confirmation. This preliminary study investigated the effectiveness of flash gas chromatography electronic nose and multivariate data analysis to perform rapid screening of commercial extra virgin olive oils characterized by a different geographical origin declared in the label. A comparison with solid phase micro extraction coupled to gas chromatography mass spectrometry was also performed. The new method is suitable to verify the geographic origin of extra virgin olive oils based on principal components analysis and discriminant analysis applied to the volatile profile of the headspace as a fingerprint. The selected variables were suitable in discriminating between "100% Italian" and "non-100% Italian" oils. Partial least squares discriminant analysis also allowed prediction of the degree of membership of unknown samples to the classes examined. Copyright © 2016. Published by Elsevier Ltd.

  18. Spatial distribution of ion energy related on electron density in a plasma channel generated in gas clusters by a femtosecond laser

    International Nuclear Information System (INIS)

    Nam, S. M.; Han, J. M.; Cha, Y. H.; Lee, Y. W.; Rhee, Y. J.; Cha, H. K.

    2008-01-01

    Neutron generation through Coulomb explosion of deuterium contained gas clusters is known as one of the very effective methods to produce fusion neutrons using a table top terawatt laser. The energy of ions produced through Coulomb explosions is very important factor to generate neutrons efficiently. Until the ion energy reaches around∼MeV level, the D D fusion reaction probability increases exponentially. The understanding of laser beam propagation and laser energy deposition in clusters is very important to improve neutron yields. As the laser beam propagates through clusters medium, laser energy is absorbed in clusters by ionization of molecules consisting clusters. When the backing pressure of gas increases, the average size of clusters increases and which results in higher energy absorption and earlier termination of laser propagation. We first installed a Michelson interferometer to view laser beam traces in a cluster plume and to measure spatial electron density profiles of a plasma channel which was produced by a laser beam. And then we measured the energy of ions distributed along the plasma channel with a translating slit to select ions from narrow parts of a plasma channel. In our experiments, methane gas was used to produce gas clusters at a room temperature and the energy distribution of proton ions for different gas backing pressure were measured by the time of flight method using dual micro channel plates. By comparing the distribution of ion energies and electron densities, we could understand the condition for effective laser energy delivery to clusters

  19. Origin of spin-dependent asymmetries in electron transmission through ultrathin ferromagnetic films

    International Nuclear Information System (INIS)

    Gokhale, M.P.; Mills, D.L.

    1991-01-01

    We present theoretical calculations of exchange asymmetries in the transmission of electrons through ultrathin films of ferromagnetic Fe. The results account nicely for the magnitude of the asymmetries observed by Pappas et al. in photoemission studies of Cu covered by an ultrathin film of Fe. We argue that exchange asymmetry in the transmissivity of the Fe film, rather than the spin dependence of the electron mean free path, is responsible for the effects reported by these authors

  20. Origin of nanodiamonds from Allende constrained by statistical analysis of C isotopes from small clusters of acid residue by NanoSIMS

    Science.gov (United States)

    Lewis, Josiah B.; Floss, Christine; Gyngard, Frank

    2018-01-01

    Meteoritic nanodiamonds carry noble gases with anomalies in their stable isotopes that have drawn attention to their potentially presolar origin. Measurements of 12C/13C isotope ratios of presolar nanodiamonds are essential to understanding their origins, but bulk studies do not show notable deviations from the solar system 12C/13C ratio. We implemented a technique using secondary ion mass spectrometry with maximized spatial resolution to measure carbon isotopes in the smallest clusters of nanodiamonds possible. We measured C and Si from clusters containing as few as 1000 nanodiamonds, the smallest clusters of nanodiamonds measured to date by traditional mass spectrometry. This allowed us to investigate many possible complex compositions of the nanodiamonds, both through direct methods and statistical analysis of the distributions of observed isotopic ratios. Analysis of the breadth of distributions of carbon isotopic ratios for a number of ∼1000-nanodiamond aggregates indicates that the 12C/13C ratio may be drawn from multiple Gaussian distributions about different isotopic ratios, which implies the presence of presolar material. The mean isotopic ratio is consistent with the solar system value, so presolar components are required to be either low in concentration, or to have a mean ratio close to that of the solar system. Supernovae are likely candidates for the source of such a presolar component, although asymptotic giant branch stars are not excluded. A few aggregates show deviations from the mean 12C/13C ratio large enough to be borderline detections of enrichments in 13C. These could be caused by the presence of a small population of nanodiamonds formed from sources that produce extremely 13C-rich material, such as J-stars, novae, born-again asymptotic giant branch stars, or supernovae. Of these possible sources, only supernovae would account for the anomalous noble gases carried in the nanodiamonds.

  1. Structures and Electronic Properties of Cu{sub 3}O{sub n} (n =1-6) Clusters using ab initio Monte Carlo Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bae, Gyun-Tack [Chungbuk National University, Cheongju (Korea, Republic of)

    2016-05-15

    We studied the structures and electronic properties of copper oxide clusters, Cu{sub 3}O{sub n} (n =1-6), using ab initio Monte Carlo simulations and density functional theory calculations. All lowest energy structures of neutral and charged Cu{sub 3}O{sub n} clusters with n =1-6 are optimized with the B3LYP functional and LANL2DZ basis set. We found that the lowest energy structures of neutral and charged Cu{sub 3}O{sub n} (n =1-6) clusters are planar or near-planar. Selected electronic properties including atomization energies, ionization energies, electron affinities, second difference in energies, HOMO - LUMO gaps, and Bader charges are calculated and examined for each n. We concluded that the Cu{sub 3}O{sub 3} cluster is the first ring structure and the most stable structure.

  2. Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure

    Czech Academy of Sciences Publication Activity Database

    Nooijen, M.; Demel, Ondřej; Datta, D.; Kong, L.; Shamasundar, K. R.; Lotrich, V.; Huntington, L. M.; Neese, F.

    2014-01-01

    Roč. 140, č. 8 (2014), 081102 ISSN 0021-9606 R&D Projects: GA ČR GPP208/10/P041; GA ČR GAP208/11/2222 Institutional support: RVO:61388955 Keywords : Electronic states * Electronic structure * Equations of motion Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.952, year: 2014

  3. Elastic electron scattering from 4N nuclei in the α-cluster model with dispersion

    Energy Technology Data Exchange (ETDEWEB)

    Berezhnoy, Yu.A. [Karazin Kharkov National University, Kharkov (Ukraine); Mikhailyuk, V.P. [Institute for Nuclear Research, Kiev (Ukraine)

    2017-06-15

    The α-cluster model with dispersion has been developed for some 4N nuclei in the 2s-1d shell. The previously considered molecule-like configuration for the {sup 24}Mg nucleus is compared with the octahedron one. For the {sup 32}S nucleus both the cubic and bitetrahedron configurations are discussed. Molecule-like configurations with the {sup 32}S nucleus core and additional dumb-bell for the {sup 40}Ca nucleus are proposed. The structure of the {sup 40}Ca nucleus consisting of six α-clusters arranged in a octahedron outside of tetrahedron {sup 16}O core is also considered. The calculated charge form factors and root mean square radii of such nuclei are in a reasonable agreement with the available experimental data. (orig.)

  4. Geometric, stability, and electronic properties of gold-doped Pd clusters (Pd{sub n}Au, n = 3~20)

    Energy Technology Data Exchange (ETDEWEB)

    Huan, Hao; Chen, Yan; Wang, Tao; Ye, Xiang, E-mail: yexiang@shnu.edu.cn [Shanghai Normal University, Department of Physics (China); Gu, Xiao, E-mail: gx@cqu.edu.cn [Chongqing University, Department of Applied Physics (China)

    2016-11-15

    The structure, stability, and electronic properties of Pd{sub n}Au (n = 3~20) clusters are studied by density functional theory. The results show that the clusters studied here prefer three-dimensional structures even with very small atom number. It is found that the binding energies of Pd{sub n}Au clusters are higher than the corresponding pure Pd{sub n} clusters with the same atom number. Most Pd{sub n}Au clusters studied here are magnetic with magnetic moments ranging from 1.0 to 7.0 μ{sub B.} The dissociation energies of Pd atoms are lower than the doped gold atom, that is the doped Au atom will increase the mother clusters stability and activity.

  5. Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Sauer, Stephan P. A.; Schreiber, Marko

    2010-01-01

    Vertical electronic excitation energies and one-electron properties of 28 medium-sized molecules from a previously proposed benchmark set are revisited using the augmented correlation-consistent triple-zeta aug-cc-pVTZ basis set in CC2, CCSDR(3), and CC3 calculations. The results are compared...... to those obtained previously with the smaller TZVP basis set. For each of the three coupled cluster methods, a correlation coefficient greater than 0.994 is found between the vertical excitation energies computed with the two basis sets. The deviations of the CC2 and CCSDR(3) results from the CC3 reference...... values are very similar for both basis sets, thus confirming previous conclusions on the intrinsic accuracy of CC2 and CCSDR(3). This similarity justifies the use of CC2- or CCSDR(3)-based corrections to account for basis set incompleteness in CC3 studies of vertical excitation energies. For oscillator...

  6. Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs

    International Nuclear Information System (INIS)

    Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia

    2016-01-01

    Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.

  7. Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs

    Energy Technology Data Exchange (ETDEWEB)

    Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia

    2016-10-20

    Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.

  8. A theory of auroral hiss and implications on the origin of auroral electrons

    International Nuclear Information System (INIS)

    Swift, D.W.; Kan, J.R.

    1975-01-01

    A theory for auroral hiss is developed based on the existence of a beam of energetic particles that is also believed responsible for the visual aurora. A dispersion relation for electromagnetic waves in a plasma consisting of an electron beam and a background plasma is derived. The Hermitian part of the dispersion relation is assumed to be governed by the denser cold background plasma, whereas the anti-Hermitian part is governed by the electron beam. It is shown that the electron beam can excite an electron whistler mode instability near the resonance cone by the Landau interaction because near the resonance cone the phase velocity of the wave can be made arbitrarily small. The instability can be excited at all frequencies between the lower hybrid resonance and the electron plasma frequencies. The wave normal angles along the resonance curve vary between 0degree and 90degree with respect to the magnetic field. Waves whose wave normal angles are small have the largest growth rates and are most likely to grow to observable amplitudes. Only waves generated within a few degrees of the vertical can reach the ground. The results of the calculations are applied to auroral hiss observations. From the fact that auroral hiss is observed on the ground at frequencies less than 10 kHz it is concluded that at least some of the auroral hiss is generated at altitudes where the ambient electron density is of the order of 1 cm -3 . This suggests that auroral electrons are energized in regions where the ambient density is of the order of 1 cm -3 or less

  9. Thermochemistry and electronic structure of small boron clusters (B(n), n = 5-13) and their anions.

    Science.gov (United States)

    Truong, Ba Tai; Grant, Daniel J; Nguyen, Minh Tho; Dixon, David A

    2010-01-21

    Thermochemical parameters of a set of small-sized neutral (B(n)) and anionic (B(n)(-)) boron clusters, with n = 5-13, were determined using coupled-cluster theory CCSD(T) calculations with the aug-cc-pVnZ (n = D, T, and Q) basis sets extrapolated to the complete basis set limit (CBS) plus addition corrections and/or G3B3 calculations. Enthalpies of formation, adiabatic electron affinities (EA), vertical (VDE), and adiabatic (ADE) detachment energies were evaluated. Our calculated EAs are in good agreement with recent experiments (values in eV): B(5) (CBS, 2.29; G3B3, 2.48; exptl., 2.33 +/- 0.02), B(6) (CBS, 2.59; G3B3, 3.23; exptl., 3.01 +/- 0.04), B(7) (CBS, 2.62; G3B3, 2.67; exptl., 2.55 +/- 0.05), B(8) (CBS, 3.02; G3B3, 3.11; exptl., 3.02 +/- 0.02), B(9) (G3B3, 3.03; exptl., 3.39 +/- 0.06), B(10) (G3B3, 2.85; exptl., 2.88 +/- 0.09), B(11) (G3B4, 3.48;, exptl., 3.43 +/- 0.01), B(12) (G3B3, 2.33; exptl., 2.21 +/- 0.04), and B(13) (G3B3, 3.62; exptl., 3.78 +/- 0.02). The difference between the calculated adiabatic electron affinity and the adiabatic detachment energy for B(6) is due to the fact that the geometry of the anion is not that of the ground-state neutral. The calculated adiabatic detachment energies to the (3)A(u), C(2h) and (1)A(g), D(2h) excited states of B(6), which have geometries similar to the (1)A(g), D(2h) state of B(6)(-), are 2.93 and 3.06 eV, in excellent agreement with experiment. The VDEs were also well reproduced by the calculations. Partitioning of the electron localization functions into pi and sigma components allows probing of the partial and local delocalization in global nonaromatic systems. The larger clusters appear to exhibit multiple aromaticity. The binding energies per atom vary in a parallel manner for both neutral and anionic series and approach the experimental value for the heat of atomization of B. The resonance energies and the normalized resonance energies are convenient indices to quantify the stabilization of a cluster

  10. Molecular dynamics simulations with electronic stopping can reproduce experimental sputtering yields of metals impacted by large cluster ions

    Science.gov (United States)

    Tian, Jiting; Zhou, Wei; Feng, Qijie; Zheng, Jian

    2018-03-01

    An unsolved problem in research of sputtering from metals induced by energetic large cluster ions is that molecular dynamics (MD) simulations often produce sputtering yields much higher than experimental results. Different from the previous simulations considering only elastic atomic interactions (nuclear stopping), here we incorporate inelastic electrons-atoms interactions (electronic stopping, ES) into MD simulations using a friction model. In this way we have simulated continuous 45° impacts of 10-20 keV C60 on a Ag(111) surface, and found that the calculated sputtering yields can be very close to the experimental results when the model parameter is appropriately assigned. Conversely, when we ignore the effect of ES, the yields are much higher, just like the previous studies. We further expand our research to the sputtering of Au induced by continuous keV C60 or Ar100 bombardments, and obtain quite similar results. Our study indicates that the gap between the experimental and the simulated sputtering yields is probably induced by the ignorance of ES in the simulations, and that a careful treatment of this issue is important for simulations of cluster-ion-induced sputtering, especially for those aiming to compare with experiments.

  11. Inter-instrument calibration using magnetic field data from Flux Gate Magnetometer (FGM) and Electron Drift Instrument (EDI) onboard Cluster

    Science.gov (United States)

    Nakamura, R.; Plaschke, F.; Teubenbacher, R.; Giner, L.; Baumjohann, W.; Magnes, W.; Steller, M.; Torbert, R. B.; Vaith, H.; Chutter, M.; Fornaçon, K.-H.; Glassmeier, K.-H.; Carr, C.

    2013-07-01

    We compare the magnetic field data obtained from the Flux-Gate Magnetometer (FGM) and the magnetic field data deduced from the gyration time of electrons measured by the Electron Drift Instrument (EDI) onboard Cluster to determine the spin axis offset of the FGM measurements. Data are used from orbits with their apogees in the magnetotail, when the magnetic field magnitude was between about 20 nT and 500 nT. Offset determination with the EDI-FGM comparison method is of particular interest for these orbits, because no data from solar wind are available in such orbits to apply the usual calibration methods using the Alfvén waves. In this paper, we examine the effects of the different measurement conditions, such as direction of the magnetic field relative to the spin plane and field magnitude in determining the FGM spin-axis offset, and also take into account the time-of-flight offset of the EDI measurements. It is shown that the method works best when the magnetic field magnitude is less than about 128 nT and when the magnetic field is aligned near the spin-axis direction. A remaining spin-axis offset of about 0.4 ~ 0.6 nT was observed between July and October 2003. Using multi-point multi-instrument measurements by Cluster we further demonstrate the importance of the accurate determination of the spin-axis offset when estimating the magnetic field gradient.

  12. Atomic origin of high-temperature electron trapping in metal-oxide-semiconductor devices

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Xiao, E-mail: xiao.shen@vanderbilt.edu [Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States); Dhar, Sarit [Department of Physics, Auburn University, Auburn, Alabama 36849 (United States); Pantelides, Sokrates T. [Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States); Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville, Tennessee 37235 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

    2015-04-06

    MOSFETs based on wide-band-gap semiconductors are suitable for operation at high temperature, at which additional atomic-scale processes that are benign at lower temperatures can get activated, resulting in device degradation. Recently, significant enhancement of electron trapping was observed under positive bias in SiC MOSFETs at temperatures higher than 150 °C. Here, we report first-principles calculations showing that the enhanced electron trapping is associated with thermally activated capturing of a second electron by an oxygen vacancy in SiO{sub 2} by which the vacancy transforms into a structure that comprises one Si dangling bond and a bond between a five-fold and a four-fold Si atoms. The results suggest a key role of oxygen vacancies and their structural reconfigurations in the reliability of high-temperature MOS devices.

  13. Origin of Power Laws for Reactions at Metal Surfaces Mediated by Hot Electrons

    DEFF Research Database (Denmark)

    Olsen, Thomas; Schiøtz, Jakob

    2009-01-01

    A wide range of experiments have established that certain chemical reactions at metal surfaces can be driven by multiple hot-electron-mediated excitations of adsorbates. A high transient density of hot electrons is obtained by means of femtosecond laser pulses and a characteristic feature of such...... density functional theory and the delta self-consistent field method. With a simplifying assumption, the power law becomes exact and we obtain a simple physical interpretation of the exponent n, which represents the number of adsorbate vibrational states participating in the reaction....

  14. A density functional theory study on structures, stabilities, and electronic and magnetic properties of Au{sub n}C (n = 1–9) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Xiao-Fei; Yan, Li-Li; Huang, Teng; Hong, Yu; Miao, Shou-Kui [Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031 (China); Peng, Xiu-Qiu [School of Environmental Science & Optoelectronic Technology, University of Science and Technology of China, Hefei, Anhui 230026 (China); Liu, Yi-Rong, E-mail: liuyirong@aiofm.ac.cn [Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031 (China); Huang, Wei, E-mail: huangwei6@ustc.edu.cn [Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031 (China); School of Environmental Science & Optoelectronic Technology, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2016-06-15

    The equilibrium geometric structures, relative stabilities, electronic stabilities, and electronic and magnetic properties of the Au{sub n}C and Au{sub n+1} (n = 1–9) clusters are systematically investigated using density functional theory (DFT) with hyper-generalized gradient approximation (GGA). The optimized geometries show that one Au atom added to the Au{sub n−1}C cluster is the dominant growth pattern for the Au{sub n}C clusters. In contrast to the pure gold clusters, the Au{sub n}C clusters are most stable in a quasi-planar or three-dimensional (3D) structure because the C dopant induces the local non-planarity, with exceptions of the Au{sub 6,8}C clusters who have 2D structures. The analysis of the relative and electronic stabilities reveals that the Au{sub 4}C and Au{sub 6} clusters are the most stable in the series of studied clusters, respectively. In addition, a natural bond orbital (NBO) analysis shows that the charges in the Au{sub n}C clusters transfer from the Au{sub n} host to the C atom. Moreover, the Au and C atoms interact with each other mostly via covalent bond rather than ionic bond, which can be confirmed through the average ionic character of the Au–C bond. Meanwhile, the charges mainly transfer between 2s and 2p orbitals within the C atom, and among 5d, 6s, and 6p orbitals within the Au atom for the Au{sub n}C clusters. As for the magnetic properties of the Au{sub n}C clusters, the total magnetic moments are 1 μ{sub B} for n = odd clusters, with the total magnetic moments mainly locating on the C atoms for Au{sub 1,3,9}C and on the Au{sub n} host for Au{sub 5,7}C clusters. However, the total magnetic moments of the Au{sub n}C clusters are zero for n = even clusters. Simultaneously, the magnetic moments mainly locate on the 2p orbital within the C atom and on the 5d, 6s orbitals within the Au atom.

  15. Electrons as probes of dynamics in molecules and clusters: A contribution from Time Dependent Density Functional Theory

    International Nuclear Information System (INIS)

    Wopperer, P.; Dinh, P.M.; Reinhard, P.-G.; Suraud, E.

    2015-01-01

    There are various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the excitation dynamics. Such an analysis of electron signals covers observables such as total ionization, Photo-Electron Spectra (PES), Photoelectron Angular Distributions (PAD), and ideally combined PES/PAD. It has a long history in molecular physics and was increasingly used in cluster physics as well. Recent progress in the design of new light sources (high intensity, high frequency, ultra short pulses) opens new possibilities for measurements and thus has renewed the interest on these observables, especially for the analysis of various dynamical scenarios, well beyond a simple access to electronic density of states. This, in turn, has motivated many theoretical investigations of the dynamics of electronic emission for molecules and clusters up to such a complex and interesting system as C 60 . A theoretical tool of choice is here Time-Dependent Density Functional Theory (TDDFT) propagated in real time and on a spatial grid, and augmented by a Self-Interaction Correction (SIC). This provides a pertinent, robust, and efficient description of electronic emission including the detailed pattern of PES and PAD. A direct comparison between experiments and well founded elaborate microscopic theories is thus readily possible, at variance with more demanding observables such as for example fragmentation or dissociation cross sections. The purpose of this paper is to describe the theoretical tools developed on the basis of real-time and real-space TDDFT and to address in a realistic manner the analysis of electronic emission following irradiation of clusters and molecules by various laser pulses. After a general introduction, we shall present in a second part the available experimental results motivating such studies, starting from the simplest

  16. Formation and stability of sputtered clusters

    International Nuclear Information System (INIS)

    Andersen, H.H.

    1989-01-01

    Current theory for the formation of sputtered clusters states that either atoms are sputtered individually and aggregate after having left the surface or they are sputtered as complete clusters. There is no totally sharp boundary between the two interpretations, but experimental evidence is mainly thought to favour the latter model. Both theories demand a criterion for the stability of the clusters. In computer simulations of sputtering, the idea has been to use the same interaction potential as in the lattice computations to judge the stability. More qualitatively, simple geometrical shapes have also been looked for. It is found here, that evidence for 'magic numbers' and electron parity effects in clusters have existed in the sputtering literature for a long time, making more sophisticated stability criteria necessary. The breakdown of originally sputtered metastable clusters into stable clusters gives strong support to the 'sputtered as clusters' hypothesis. (author)

  17. Surface buckling of black phosphorus: Determination, origin, and influence on electronic structure

    Science.gov (United States)

    Dai, Zhongwei; Jin, Wencan; Yu, Jie-Xiang; Grady, Maxwell; Sadowski, Jerzy T.; Kim, Young Duck; Hone, James; Dadap, Jerry I.; Zang, Jiadong; Osgood, Richard M.; Pohl, Karsten

    2017-12-01

    The surface structure of black phosphorus materials is determined using surface-sensitive dynamical microspot low energy electron diffraction (μ LEED ) analysis using a high spatial resolution low energy electron microscopy (LEEM) system. Samples of (i) crystalline cleaved black phosphorus (BP) at 300 K and (ii) exfoliated few-layer phosphorene (FLP) of about 10 nm thickness which were annealed at 573 K in vacuum were studied. In both samples, a significant surface buckling of 0.22 Å and 0.30 Å, respectively, is measured, which is one order of magnitude larger than previously reported. As direct evidence for large buckling, we observe a set of (for the flat surface forbidden) diffraction spots. Using first-principles calculations, we find that the presence of surface vacancies is responsible for the surface buckling in both BP and FLP, and is related to the intrinsic hole doping of phosphoresce materials previously reported.

  18. Ultrafast optical snapshots of hybrid perovskites reveal the origin of multiband electronic transitions

    Science.gov (United States)

    Appavoo, Kannatassen; Nie, Wanyi; Blancon, Jean-Christophe; Even, Jacky; Mohite, Aditya D.; Sfeir, Matthew Y.

    2017-11-01

    Connecting the complex electronic excitations of hybrid perovskites to their intricate organic-inorganic lattice structure has critical implications for energy conversion and optoelectronic technologies. Here we detail the multiband, multivalley electronic structure of a halide hybrid perovskite by measuring the absorption transients of a millimeter-scale-grain thin film as it undergoes a thermally controlled reversible tetragonal-to-orthogonal phase transition. Probing nearly single grains of this hybrid perovskite, we observe an unreported energy splitting (degeneracy lifting) of the high-energy 2.6 eV band in the tetragonal phase that further splits as the rotational degrees of freedom of the disordered C H3N H3 + molecules are reduced when the sample is cooled. This energy splitting drastically increases during an extended phase-transition coexistence region that persists from 160 to 120 K, becoming more pronounced in the orthorhombic phase. By tracking the temperature-dependent optical transition energies and using symmetry analysis that describes the evolution of electronic states from the tetragonal phase to the orthorhombic phase, we assign this energy splitting to the nearly degenerate transitions in the tetragonal phase from both the R - and M -point-derived states. Importantly, these assignments explain how momentum conservation effects lead to long hot-carrier lifetimes in the room-temperature tetragonal phase, with faster hot-carrier relaxation when the hybrid perovskite structurally transitions to the orthorhombic phase due to enhanced scattering at the Γ point.

  19. An original SERPINA3 gene cluster: Elucidation of genomic organization and gene expression in the Bos taurus 21q24 region

    Directory of Open Access Journals (Sweden)

    Ouali Ahmed

    2008-04-01

    Full Text Available Abstract Background The superfamily of serine proteinase inhibitors (serpins is involved in numerous fundamental biological processes as inflammation, blood coagulation and apoptosis. Our interest is focused on the SERPINA3 sub-family. The major human plasma protease inhibitor, α1-antichymotrypsin, encoded by the SERPINA3 gene, is homologous to genes organized in clusters in several mammalian species. However, although there is a similar genic organization with a high degree of sequence conservation, the reactive-centre-loop domains, which are responsible for the protease specificity, show significant divergences. Results We provide additional information by analyzing the situation of SERPINA3 in the bovine genome. A cluster of eight genes and one pseudogene sharing a high degree of identity and the same structural organization was characterized. Bovine SERPINA3 genes were localized by radiation hybrid mapping on 21q24 and only spanned over 235 Kilobases. For all these genes, we propose a new nomenclature from SERPINA3-1 to SERPINA3-8. They share approximately 70% of identity with the human SERPINA3 homologue. In the cluster, we described an original sub-group of six members with an unexpected high degree of conservation for the reactive-centre-loop domain, suggesting a similar peptidase inhibitory pattern. Preliminary expression analyses of these bovSERPINA3s showed different tissue-specific patterns and diverse states of glycosylation and phosphorylation. Finally, in the context of phylogenetic analyses, we improved our knowledge on mammalian SERPINAs evolution. Conclusion Our experimental results update data of the bovine genome sequencing, substantially increase the bovSERPINA3 sub-family and enrich the phylogenetic tree of serpins. We provide new opportunities for future investigations to approach the biological functions of this unusual subset of serine proteinase inhibitors.

  20. Alone on a wide wide sea. The origin of SECCO 1, an isolated star-forming gas cloud in the Virgo cluster*†‡

    Science.gov (United States)

    Bellazzini, M.; Armillotta, L.; Perina, S.; Magrini, L.; Cresci, G.; Beccari, G.; Battaglia, G.; Fraternali, F.; de Zeeuw, P. T.; Martin, N. F.; Calura, F.; Ibata, R.; Coccato, L.; Testa, V.; Correnti, M.

    2018-06-01

    SECCO 1 is an extremely dark, low-mass (M⋆ ≃ 105 M⊙), star-forming stellar system lying in the low-velocity cloud (LVC) substructure of the Virgo cluster of galaxies, and hosting several H II regions. Here, we review our knowledge of this remarkable system, and present the results of (a) additional analysis of our panoramic spectroscopic observations with MUSE, (b) the combined analysis of Hubble Space Telescope and MUSE data, and (c) new narrow-band observations obtained with OSIRIS@GTC to search for additional H II regions in the surroundings of the system. We provide new evidence supporting an age as young as ≲ 4 Myr for the stars that are currently ionizing the gas in SECCO 1. We identify only one new promising candidate H II region possibly associated with SECCO 1, thus confirming the extreme isolation of the system. We also identify three additional candidate pressure-supported dark clouds in Virgo among the targets of the SECCO survey. Various possible hypotheses for the nature and origin of SECCO 1 are considered and discussed, also with the help of dedicated hydrodynamical simulations showing that a hydrogen cloud with the characteristics of SECCO 1 can likely survive for ≳ 1 Gyr while travelling within the LVC Intra Cluster Medium.

  1. DETAILED ABUNDANCES OF RED GIANTS IN THE GLOBULAR CLUSTER NGC 1851: C+N+O AND THE ORIGIN OF MULTIPLE POPULATIONS

    International Nuclear Information System (INIS)

    Villanova, S.; Geisler, D.; Piotto, G.

    2010-01-01

    We present chemical abundance analysis of a sample of 15 red giant branch (RGB) stars of the globular cluster NGC 1851 distributed along the two RGBs of the (v, v-y) color-magnitude diagram. We determined abundances for C+N+O, Na, α, iron-peak, and s-elements. We found that the two RGB populations significantly differ in their light (N, O, Na) and s-element content. On the other hand, they do not show any significant difference in their α and iron-peak element content. More importantly, the two RGB populations do not show any significant difference in their total C+N+O content. Our results do not support previous hypotheses suggesting that the origins of the two RGBs and the two subgiant branches of the cluster are related to different content of either α (including Ca) or iron-peak elements, or C+N+O abundance, due to a second generation polluted by Type II supernovae.

  2. Electron correlation in a three dimensional cluster of the cubic lattice ...

    African Journals Online (AJOL)

    ... and pairing correlations depend implicitly on the interaction strength (U/41). It is shown that for two electrons, the interaction is always repulsive in the ground state for any positive value of the on-site Coulomb interaction U. Implications of this result for superconductivity are also discussed. Nigerian Journal of Physics Vol.

  3. Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Bo [William R. Wiley Environmental; Kowalski, Karol [William R. Wiley Environmental

    2017-08-11

    The representation and storage of two-electron integral tensors are vital in large- scale applications of accurate electronic structure methods. Low-rank representation and efficient storage strategy of integral tensors can significantly reduce the numerical overhead and consequently time-to-solution of these methods. In this paper, by combining pivoted incomplete Cholesky decomposition (CD) with a follow-up truncated singular vector decomposition (SVD), we develop a decomposition strategy to approximately represent the two-electron integral tensor in terms of low-rank vectors. A systematic benchmark test on a series of 1-D, 2-D, and 3-D carbon-hydrogen systems demonstrates high efficiency and scalability of the compound two-step decomposition of the two-electron integral tensor in our implementation. For the size of atomic basis set N_b ranging from ~ 100 up to ~ 2, 000, the observed numerical scaling of our implementation shows O(N_b^{2.5~3}) versus O(N_b^{3~4}) of single CD in most of other implementations. More importantly, this decomposition strategy can significantly reduce the storage requirement of the atomic-orbital (AO) two-electron integral tensor from O(N_b^4) to O(N_b^2 log_{10}(N_b)) with moderate decomposition thresholds. The accuracy tests have been performed using ground- and excited-state formulations of coupled- cluster formalism employing single and double excitations (CCSD) on several bench- mark systems including the C_{60} molecule described by nearly 1,400 basis functions. The results show that the decomposition thresholds can be generally set to 10^{-4} to 10^{-3} to give acceptable compromise between efficiency and accuracy.

  4. First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

    Energy Technology Data Exchange (ETDEWEB)

    Varghese, Jithin J.; Mushrif, Samir H., E-mail: shmushrif@ntu.edu.sg [School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, 637459 (Singapore)

    2015-05-14

    Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu{sub n} where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH{sub 3} and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH{sub x} (x = 1–3) species and recombination of H with CH{sub x} have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters.

  5. First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

    International Nuclear Information System (INIS)

    Varghese, Jithin J.; Mushrif, Samir H.

    2015-01-01

    Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu n where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH 3 and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH x (x = 1–3) species and recombination of H with CH x have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters

  6. Behavioral Reactivity Associated With Electronic Monitoring of Environmental Health Interventions--A Cluster Randomized Trial with Water Filters and Cookstoves.

    Science.gov (United States)

    Thomas, Evan A; Tellez-Sanchez, Sarita; Wick, Carson; Kirby, Miles; Zambrano, Laura; Abadie Rosa, Ghislaine; Clasen, Thomas F; Nagel, Corey

    2016-04-05

    Subject reactivity--when research participants change their behavior in response to being observed--has been documented showing the effect of human observers. Electronics sensors are increasingly used to monitor environmental health interventions, but the effect of sensors on behavior has not been assessed. We conducted a cluster randomized controlled trial in Rwanda among 170 households (70 blinded to the presence of the sensor, 100 open) testing whether awareness of an electronic monitor would result in a difference in weekly use of household water filters and improved cookstoves over a four-week surveillance period. A 63% increase in number of uses of the water filter per week between the groups was observed in week 1, an average of 4.4 times in the open group and 2.83 times in the blind group, declining in week 4 to an insignificant 55% difference of 2.82 uses in the open, and 1.93 in the blind. There were no significant differences in the number of stove uses per week between the two groups. For both filters and stoves, use decreased in both groups over four-week installation periods. This study suggests behavioral monitoring should attempt to account for reactivity to awareness of electronic monitors that persists for weeks or more.

  7. The electronic origin of shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene.

    Science.gov (United States)

    Sa, Baisheng; Li, Yan-Ling; Sun, Zhimei; Qi, Jingshan; Wen, Cuilian; Wu, Bo

    2015-05-29

    Artificial monolayer black phosphorus, so-called phosphorene, has attracted global interest with its distinguished anisotropic, optoelectronic, and electronic properties. Here, we unraveled the shear-induced direct-to-indirect gap transition and anisotropy diminution in phosphorene based on first-principles calculations. Lattice dynamic analysis demonstrates that phosphorene can sustain up to 10% applied shear strain. The bandgap of phosphorene experiences a direct-to- indirect transition when 5% shear strain is applied. The electronic origin of the direct-to-indirect gap transition from 1.54 eV at ambient conditions to 1.22 eV at 10% shear strain for phosphorene is explored. In addition, the anisotropy diminution in phosphorene is discussed by calculating the maximum sound velocities, effective mass, and decomposed charge density, which signals the undesired shear-induced direct-to-indirect gap transition in applications of phosphorene for electronics and optoelectronics. On the other hand, the shear-induced electronic anisotropy properties suggest that phosphorene can be applied as the switcher in nanoelectronic applications.

  8. Visualizing changes in electron distribution in coupled chains of cytochrome bc(1) by modifying barrier for electron transfer between the FeS cluster and heme c(1).

    Science.gov (United States)

    Cieluch, Ewelina; Pietryga, Krzysztof; Sarewicz, Marcin; Osyczka, Artur

    2010-02-01

    Cytochrome c(1) of Rhodobacter (Rba.) species provides a series of mutants which change barriers for electron transfer through the cofactor chains of cytochrome bc(1) by modifying heme c(1) redox midpoint potential. Analysis of post-flash electron distribution in such systems can provide useful information about the contribution of individual reactions to the overall electron flow. In Rba. capsulatus, the non-functional low-potential forms of cytochrome c(1) which are devoid of the disulfide bond naturally present in this protein revert spontaneously by introducing a second-site suppression (mutation A181T) that brings the potential of heme c(1) back to the functionally high levels, yet maintains it some 100 mV lower from the native value. Here we report that the disulfide and the mutation A181T can coexist in one protein but the mutation exerts a dominant effect on the redox properties of heme c(1) and the potential remains at the same lower value as in the disulfide-free form. This establishes effective means to modify a barrier for electron transfer between the FeS cluster and heme c(1) without breaking disulfide. A comparison of the flash-induced electron transfers in native and mutated cytochrome bc(1) revealed significant differences in the post-flash equilibrium distribution of electrons only when the connection of the chains with the quinone pool was interrupted at the level of either of the catalytic sites by the use of specific inhibitors, antimycin or myxothiazol. In the non-inhibited system no such differences were observed. We explain the results using a kinetic model in which a shift in the equilibrium of one reaction influences the equilibrium of all remaining reactions in the cofactor chains. It follows a rather simple description in which the direction of electron flow through the coupled chains of cytochrome bc(1) exclusively depends on the rates of all reversible partial reactions, including the Q/QH2 exchange rate to/from the catalytic sites

  9. 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.

  10. Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells

    Directory of Open Access Journals (Sweden)

    Pooya Azarhoosh

    2016-09-01

    Full Text Available The hybrid perovskite CH3NH3PbI3 (MAPI exhibits long minority-carrier lifetimes and diffusion lengths. We show that slow recombination originates from a spin-split indirect-gap. Large internal electric fields act on spin-orbit-coupled band extrema, shifting band-edges to inequivalent wavevectors, making the fundamental gap indirect. From a description of photoluminescence within the quasiparticle self-consistent GW approximation for MAPI, CdTe, and GaAs, we predict carrier lifetime as a function of light intensity and temperature. At operating conditions we find radiative recombination in MAPI is reduced by a factor of more than 350 compared to direct gap behavior. The indirect gap is retained with dynamic disorder.

  11. Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells

    Science.gov (United States)

    Azarhoosh, Pooya; McKechnie, Scott; Frost, Jarvist M.; Walsh, Aron; van Schilfgaarde, Mark

    2016-09-01

    The hybrid perovskite CH3NH3PbI3 (MAPI) exhibits long minority-carrier lifetimes and diffusion lengths. We show that slow recombination originates from a spin-split indirect-gap. Large internal electric fields act on spin-orbit-coupled band extrema, shifting band-edges to inequivalent wavevectors, making the fundamental gap indirect. From a description of photoluminescence within the quasiparticle self-consistent GW approximation for MAPI, CdTe, and GaAs, we predict carrier lifetime as a function of light intensity and temperature. At operating conditions we find radiative recombination in MAPI is reduced by a factor of more than 350 compared to direct gap behavior. The indirect gap is retained with dynamic disorder.

  12. Amorphous manganese-calcium oxides as a possible evolutionary origin for the CaMn₄ cluster in photosystem II.

    Science.gov (United States)

    Najafpour, Mohammad Mahdi

    2011-06-01

    In this paper a few calcium-manganese oxides and calcium-manganese minerals are studied as catalysts for water oxidation. The natural mineral marokite is also studied as a catalyst for water oxidation for the first time. Marokite is made up of edge-sharing Mn(3+) in a distorted octahedral environment and eight-coordinate Ca(2+) centered polyhedral layers. The structure is similar to recent models of the oxygen evolving complex in photosystem II. Thus, the oxygen evolving complex in photosystem II does not have an unusual structure and could be synthesized hydrothermally. Also in this paper, oxygen evolution is studied with marokite (CaMn₂O₄), pyrolusite (MnO₂) and compared with hollandite (Ba(0.2)Ca(0.15)K(0.3)Mn(6.9)Al(0.2)Si(0.3)O(16)), hausmannite (Mn₃O₄), Mn₂O₃.H₂O, Ca Mn₃O₆.H₂O, CaMn₄O₈.H₂O, CaMn₂O₄.H₂O and synthetic marokite (CaMn₂O₄). I propose that the origin of the oxygen evolving complex in photosystem II resulted from absorption of calcium and manganese ions that were precipitated together in the archean oceans by protocyanobacteria because of changing pH from ~5 to ~8-10. As reported in this paper, amorphous calcium-manganese oxides with different ratios of manganese and calcium are effective catalysts for water oxidation. The bond types and lengths of the calcium and manganese ions in the calcium-manganese oxides are directly comparable to those in the OEC. This primitive structure of these amorphous calcium-manganese compounds could be changed and modified by environmental groups (amino acids) to form the oxygen evolving complex in photosystem II.

  13. Electronic states in clusters of H forms of zeolites with variation of the Si/Al ratio

    International Nuclear Information System (INIS)

    Gun'ko, V.M.

    1987-01-01

    Fragments of H forms of zeolites of the faujasite type including up to 12 silicon- and aluminum-oxygen tetrahedrons and having different Si/Al ratios have been calculated in the cluster approximation by the MINDO/3 and CNDO/2 methods. The dependence of the integral and orbital densities of electronic states in the clusters on the aluminum content has been investigated. It has been shown that the profiles of the s- and p-orbital density of states of Al remain practically unchanged as the Si/Al ratio is lowered and that the maxima of the orbital density of states of Si broaden, and new maxima appear at the bottom and top of the valence band. When the acidity of the structural OH groups is lowered, the maxima of the orbital density of states of the H atoms are displaced appreciably only in the deep valence band, while in the upper valence band the positions of the peaks of the s-orbital density of states of the H atoms remain constant. Satisfactory agreement of the calculated orbital densities of states of Si, Al, and O with the corresponding x-ray photoelectron spectra has been obtained. In the deep valence band the data from the MINDO/3 method are better than those from the CNDO/2 method and reproduce the positions of the maxima in the x-ray photoelectron spectra

  14. Space Electron Density Gradient Studies using a 3D Embedded Reconfigurable Sounder and ESA/NASA CLUSTER Mission

    Science.gov (United States)

    Dekoulis, George

    2016-07-01

    This paper provides a direct comparison between data captured by a new embedded reconfigurable digital sounder, different ground-based ionospheric sounders spread around Europe and the ESA/NASA CLUSTER mission. The CLUSTER mission consists of four identical space probes flying in a formation that allows measurements of the electron density gradient in the local magnetic field. Both the ground-based and the spacecraft instrumentations assist in studying the motion, geometry and boundaries of the plasmasphere. The comparison results are in accordance to each other. Some slight deviations among the captured data were expected from the beginning of this investigation. These small discrepancies are reasonable and seriatim analyzed. The results of this research are significant, since the level of the plasma's ionization, which is related to the solar activity, dominates the propagation of electromagnetic waves through it. Similarly, unusually high solar activity presents serious hazards to orbiting satellites, spaceborne instrumentation, satellite communications and infrastructure located on the Earth's surface. Long-term collaborative study of the data is required to continue, in order to identify and determine the enhanced risk in advance. This would allow scientists to propose an immediate cure.

  15. Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl Clusters

    Directory of Open Access Journals (Sweden)

    Yanfei Hu

    2018-04-01

    Full Text Available Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization structure searching method in combination with density functional theory (DFT, the geometrical structures and electronic properties are investigated theoretically for Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl clusters. The PBE0 exchange-correlation functional and the 6-311G(d basis set is carried out to determine global minima on potential energy surfaces. The relative stabilities of the clusters are examined by the binding energies and substitution reaction. Following the predictions of the Jellium model, the Ga5B cluster with the 18 valence electrons is the most stable structure. At last, with the obtained lowest energy structures, some physical properties such as electrons transfer, molecular orbitals, and total and partial densities of states are discussed, respectively.

  16. Suppression of low-energy dissociative electron attachment in Fe(CO)5 upon clustering

    Czech Academy of Sciences Publication Activity Database

    Lengyel, Jozef; Papp, P.; Matejčík, Š.; Kočišek, Jaroslav; Fárník, Michal; Fedor, Juraj

    2017-01-01

    Roč. 8, č. 1 (2017), s. 2200-2207 ISSN 2190-4286 R&D Projects: GA ČR GA17-04844S; GA ČR(CZ) GA17-04068S; GA ČR GJ16-10995Y Grant - others:COST(XE) CM1301 Institutional support: RVO:61388955 Keywords : aggregation effects * FEBID * dissociative electron attachment Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.127, year: 2016

  17. ON THE ROLE AND ORIGIN OF NONTHERMAL ELECTRONS IN HOT ACCRETION FLOWS

    Energy Technology Data Exchange (ETDEWEB)

    Niedźwiecki, Andrzej; Stȩpnik, Agnieszka [Department of Astrophysics, University of Łódź, Pomorska 149/153, 90-236 Łódź (Poland); Xie, Fu-Guo, E-mail: niedzwiecki@uni.lodz.pl, E-mail: agajer@o2.pl, E-mail: fgxie@shao.ac.cn [Key Laboratory for Research in Galaxies and Cosmology, Shanghai Astronomical Observatory, Chinese Academy of Sciences, 80 Nandan Road, Shanghai 200030 (China)

    2015-02-01

    We study the X-ray spectra of tenuous, two-temperature accretion flows using a model involving an exact, Monte Carlo computation of the global Comptonization effect as well as a general relativistic description of both the flow structure and radiative processes. In our previous work, we found that in flows surrounding supermassive black holes, thermal synchrotron radiation is not capable of providing a sufficient seed photon flux to explain the X-ray spectral indices as well as the cut-off energies measured in several best-studied active galactic nuclei (AGNs). In this work, we complete the model by including seed photons provided by nonthermal synchrotron radiation and we find that it allows us to reconcile the hot flow model with the AGN data. We take into account two possible sources of nonthermal electrons. First, we consider e {sup ±} produced by charged-pion decay, which should always be present in the innermost part of a two-temperature flow due to proton-proton interactions. We find that for a weak heating of thermal electrons (small δ) the synchrotron emission of pion-decay e {sup ±} is much stronger than the thermal synchrotron emission in the considered range of bolometric luminosities, L ∼ (10{sup –4}-10{sup –2}) L {sub Edd}. The small-δ model including hadronic effects, in general, agrees with the AGN data, except for the case of a slowly rotating black hole and a thermal distribution of protons. For large δ, the pion-decay e {sup ±} have a negligible effect and, in this model, we consider nonthermal electrons produced by direct acceleration. We find an approximate agreement with the AGN data for the fraction of the heating power of electrons, which is used for the nonthermal acceleration η ∼ 0.1. However, for constant η and δ, the model predicts a positive correlation of the X-ray spectral index with the Eddington ratio, and hence a fine tuning of η and/or δ with the accretion rate is required to explain the negative correlation

  18. On the origin of planarity in Al5- and Al5 clusters: The importance of a four-center peripheral bond

    Science.gov (United States)

    Geske, Grant D.; Boldyrev, Alexander I.; Li, Xi; Wang, Lai-Sheng

    2000-10-01

    Ab initio calculations were combined with anion photoelectron spectroscopy to unravel the structural origin of Al5 and Al5-. Well-resolved photoelectron spectra of Al5- were obtained and compared to theoretical calculations performed at various levels of theory. It was shown that the best agreement between the experimental and theoretical data is for a planar C2v structure. Analyses of the electronic structure and molecular orbitals revealed that the planarity in Al5 and Al5- are due to the presence of a four-center peripheral bond that is common in a whole family of planar pentaatomic species recently uncovered.

  19. Classification of Tempranillo wines according to geographic origin: Combination of mass spectrometry based electronic nose and chemometrics

    Energy Technology Data Exchange (ETDEWEB)

    Cynkar, Wies, E-mail: wies.cynkar@awri.com.au [Australian Wine Research Institute, PO Box 197, Glen Osmond, SA 5064 (Australia); Dambergs, Robert [Australian Wine Research Institute, Tasmanian Institute of Agricultural Research, University of Tasmania, Private Bag 98, Hobart Tasmania 7001 (Australia); Smith, Paul; Cozzolino, Daniel [Australian Wine Research Institute, PO Box 197, Glen Osmond, SA 5064 (Australia)

    2010-02-15

    Rapid methods employing instruments such as electronic noses (EN) or gas sensors are used in the food and beverage industries to monitor and assess the composition and quality of products. Similar to other food industries, the wine industry has a clear need for simple, rapid and cost effective techniques for objectively evaluating the quality of grapes, wine and spirits. In this study a mass spectrometry based electronic nose (MS-EN) instrument combined with chemometrics was used to predict the geographical origin of Tempranillo wines produced in Australia and Spain. The MS-EN data generated were analyzed using principal components analysis (PCA), partial least squares discriminant analysis (PLS-DA) and stepwise linear discriminant analysis (SLDA) with full cross validation (leave-one-out method). The SLDA classified correctly 86% of the samples while PLS-DA 85% of Tempranillo wines according to their geographical origin. The relative benefits of using MS-EN will provide capability for rapid screening of wines. However, this technique does not provide the identification and quantitative determination of individual compounds responsible for the different aroma notes in the wine.

  20. Classification of Tempranillo wines according to geographic origin: Combination of mass spectrometry based electronic nose and chemometrics

    International Nuclear Information System (INIS)

    Cynkar, Wies; Dambergs, Robert; Smith, Paul; Cozzolino, Daniel

    2010-01-01

    Rapid methods employing instruments such as electronic noses (EN) or gas sensors are used in the food and beverage industries to monitor and assess the composition and quality of products. Similar to other food industries, the wine industry has a clear need for simple, rapid and cost effective techniques for objectively evaluating the quality of grapes, wine and spirits. In this study a mass spectrometry based electronic nose (MS-EN) instrument combined with chemometrics was used to predict the geographical origin of Tempranillo wines produced in Australia and Spain. The MS-EN data generated were analyzed using principal components analysis (PCA), partial least squares discriminant analysis (PLS-DA) and stepwise linear discriminant analysis (SLDA) with full cross validation (leave-one-out method). The SLDA classified correctly 86% of the samples while PLS-DA 85% of Tempranillo wines according to their geographical origin. The relative benefits of using MS-EN will provide capability for rapid screening of wines. However, this technique does not provide the identification and quantitative determination of individual compounds responsible for the different aroma notes in the wine.

  1. Hydrogen bonding interaction of small acetaldehyde clusters studied with core-electron excitation spectroscopy in the oxygen K-edge region

    Science.gov (United States)

    Tabayashi, K.; Chohda, M.; Yamanaka, T.; Tsutsumi, Y.; Takahashi, O.; Yoshida, H.; Taniguchi, M.

    2010-06-01

    In order to examine inner-shell electron excitation spectra of molecular clusters with strong multipole interactions, excitation spectra and time-of-flight (TOF) fragment-mass spectra of small acetaldehyde (AA) clusters have been studied under the beam conditions. The TOF spectra at the oxygen K-edge region showed an intense growth of the protonated clusters, MnH+ (M=CH3CHO) in the cluster beams. "cluster-specific" excitation spectra could be generated by monitoring partial-ion-yields of the protonated clusters. The most intense band of O1s→π*CO was found to shift to a higher energy by 0.15 eV relative to the monomer band upon clusterization. X-ray absorption spectra (XAS) were also calculated for the representative dimer configurations using a computer modelling program based on the density functional theory. The XAS prediction for the most stable (non-planar) configuration was found to give a close comparison with the cluster-band shift observed. The band shift was interpreted as being due to the HOMO-LUMO interaction within the complex where a contribution of vibrationally blue-shifting hydrogen bonding could be identified.

  2. Electronic ground support equipment for the Cluster Electric Field and Wave Experiment

    International Nuclear Information System (INIS)

    Sten, T.A.

    1992-10-01

    In a collaboration between ESA and NASA, ionosphere plasma structures will be studied by four indentical space probes to be launched in 1995 from French Guiana. The Electric Field and Wave (EFW) experiment will be designed to measure electric field and density fluctations by means of four sensors, each deployed on a 50 meter wire boom. In order to perform comprehensive tests and calibrations of the EFW experiment, computer controlled electronic ground support equipment has been developed. This report describes the hardware of the equipment, produced and assembled at the University of Oslo. 15 figs

  3. Directed emission of CdSe nanoplatelets originating from strongly anisotropic 2D electronic structure

    Science.gov (United States)

    Scott, Riccardo; Heckmann, Jan; Prudnikau, Anatol V.; Antanovich, Artsiom; Mikhailov, Aleksandr; Owschimikow, Nina; Artemyev, Mikhail; Climente, Juan I.; Woggon, Ulrike; Grosse, Nicolai B.; Achtstein, Alexander W.

    2017-12-01

    Intrinsically directional light emitters are potentially important for applications in photonics including lasing and energy-efficient display technology. Here, we propose a new route to overcome intrinsic efficiency limitations in light-emitting devices by studying a CdSe nanoplatelets monolayer that exhibits strongly anisotropic, directed photoluminescence. Analysis of the two-dimensional k-space distribution reveals the underlying internal transition dipole distribution. The observed directed emission is related to the anisotropy of the electronic Bloch states governing the exciton transition dipole moment and forming a bright plane. The strongly directed emission perpendicular to the platelet is further enhanced by the optical local density of states and local fields. In contrast to the emission directionality, the off-resonant absorption into the energetically higher 2D-continuum of states is isotropic. These contrasting optical properties make the oriented CdSe nanoplatelets, or superstructures of parallel-oriented platelets, an interesting and potentially useful class of semiconductor-based emitters.

  4. Change On The S-Z Effect Induced By The Cooling Flow CF On The Hot Electronic Gas At The Center OF The Clusters Of Galaxies

    Directory of Open Access Journals (Sweden)

    Enkelejd Caca

    2015-06-01

    Full Text Available ABSTRACT Building more accurate profiles for temperature and density of hot electronic gas concentrated in the center of clusters of galaxies is a constant problem in survey of Sunyeav Zeldovich effect SZ. An effect that consists in the inverse Compton effect of the hot electronic gas interacting with Cosmic Microwave Back- ground CMB photons passing through Intra Cluster Medium ICM. So far the Isothermal model is used for temperature profiling in the calculation of the inverse Compton effect but based on the recent improved observations from satellites which showed that the hot electronic gas presents a feature called Cooling Flow CF. Temperatures in this model differs towards the edges of the Clusters of Galaxies leading to a change on the Compton parameter in comparison with Isothermal model. In this paper are processed data provided by X-ray satellite Chandra. The X-ray analysis is based on two models for the electron density and temperature profile. A sample of 12 clusters of galaxies are analyzed and by building the temperature profiles using CF model the differences on the Compton parameter are 10-100 in comparison with Isothermal model. Therefore to increase the accuracy of evaluation of the Compton parameter we should take into account the change of the electronic gas tempera- ture change that affect changes in both CMB spectrum and temperature from SZ effect.

  5. Tellurium rings as electron pair donors in cluster compounds and coordination polymers; Tellurringe als Elektronenpaardonoren in Clusterverbindungen und Koordinationspolymeren

    Energy Technology Data Exchange (ETDEWEB)

    Guenther, Anja

    2011-11-08

    In this dissertation novel and already known molecular tellurium rings are presented in cluster compounds and quasi-one-dimensional coordination polymers. The cyclic, homonuclear units are always stabilized by coordination to electron-rich transition metal atoms, with the coordinating tellurium atoms acting as two-electron donors. As a synthesis route, the solid-state reaction in quartz glass vials was used uniformly. In addition to structural determination, the focus was on the characterization of the resulting compounds. For this purpose, resistance measurements were carried out on selected compounds, the magnetic behavior and the thermal degradation reactions were investigated and accompanying quantum chemical calculations were carried out. [German] In dieser Dissertation werden neuartige sowie bereits bekannte molekulare Tellurringe in Clusterverbindungen und quasi-eindimensionalen Koordinationspolymeren vorgestellt. Die Stabilisierung der zyklischen, homonuklearen Einheiten erfolgt dabei stets durch die Koordination an elektronenreiche Uebergangsmetallatome, wobei die koordinierenden Telluratome gegenueber diesen als Zwei-Elektronendonoren fungieren. Als Syntheseroute wurde dabei einheitlich auf die Festkoerperreaktion in Quarzglasampullen zurueckgegriffen. Neben der Strukturaufklaerung stand die Charakterisierung der erhaltenden Verbindungen im Fokus der Arbeit. Dazu wurden an ausgewaehlten Verbindungen Widerstandsmessungen durchgefuehrt, das magnetische Verhalten sowie die thermischen Abbaureaktionen untersucht und begleitende quantenchemische Rechnungen durchgefuehrt.

  6. Enhanced electron capture by fast heavy di-clusters exciting solids

    International Nuclear Information System (INIS)

    Cooney, P.J.; Faibis, A.; Kanter, E.P.; Koenig, W.; Maor, D.; Zabransky, B.J.

    1985-01-01

    The authors have studied the dependence of the charge-state-distributions of heavy-ion fragments resulting from the foil-induced dissociation of 4.2-MeV N 2 + ions on the thickness of the carbon target foil. The results were compared to those distributions measured for impact of 2.1-MeV N + projectiles. Whereas the charge-state distributions for atomic ion impact are already equilibrated in the thinnest targets used (2 μg/cm 2 ), those measured for molecular ion impact are strongly dependent on the target thickness, even for the thickest targets (100 + g/cm 2 ). The distributions for molecular-ion impact show a marked shift towards lower charge states, evidencing an enhanced electron capture probability over the case of monatomic ion impact. A quantitative model was developed to explain this phenomenon

  7. Origins of sharp cosmic-ray electron structures and the DAMPE excess

    Science.gov (United States)

    Huang, Xian-Jun; Wu, Yue-Liang; Zhang, Wei-Hong; Zhou, Yu-Feng

    2018-05-01

    Nearby sources may contribute to cosmic-ray electron (CRE) structures at high energies. Recently, the first DAMPE results on the CRE flux hinted at a narrow excess at energy ˜1.4 TeV . We show that in general a spectral structure with a narrow width appears in two scenarios. The first is spectrum broadening for the continuous sources with a δ -function-like injection spectrum. In this scenario, a finite width can develop after propagation through the Galaxy, which can reveal the distance of the source. Well-motivated sources include minispikes and subhalos formed by dark matter (DM) particles χs which annihilate directly into e+e- pairs. The second is phase-space shrinking for burstlike sources with a power-law-like injection spectrum. The spectrum after propagation can shrink at a cooling-related cutoff energy and form a sharp spectral peak. The peak can be more prominent due to the energy-dependent diffusion. In this scenario, the width of the excess constrains both the power index and the distance of the source. Possible such sources are pulsar wind nebulae (PWNe) and supernova remnants (SNRs). We analysis the DAMPE excess and find that the continuous DM sources should be fairly close within ˜0.3 kpc , and the annihilation cross sections are close to the thermal value. For the burstlike source, the narrow width of the excess suggests that the injection spectrum must be hard with power index significantly less than two, the distance is within ˜(3 - 4 ) kpc , and the age of the source is ˜0.16 Myr . In both scenarios, large anisotropies in the CRE flux are predicted. We identify possible candidates of minispike and PWN sources in the current Fermi-LAT 3FGL and ATNF catalog, respectively. The diffuse γ -rays from these sources can be well below the Galactic diffuse γ -ray backgrounds and less constrained by the Fermi-LAT data, if they are located at the low Galactic latitude regions.

  8. Probing the Electronic Structure and Band Gap Evolution of Titanium Oxide Clusters (TiO2)n- (n=1-10) Using Photoelectron Spectroscopy

    International Nuclear Information System (INIS)

    Zhai, Hua-jin; Wang, Lai S.

    2007-01-01

    TiO2 is a wide-band gap semiconductor and it is an important material for photocatalysis. Here we report an experimental investigation of the electronic structure of (TiO2)n clusters and how their band gap evolves as a function of size using anion photoelectron spectroscopy (PES). PES spectra of (TiO2)n- clusters for n = 1-10 have been obtained at 193 (6.424 eV) and 157 nm (7.866 eV). The high photon energy at 157 nm allows the band gap of the TiO2 clusters to be clearly revealed up to n = 10. The band gap is observed to be strongly size-dependent for n 1 appears to be localized in a tricoordinated Ti atom, creating a single Ti3+ site and making these clusters ideal molecular models for mechanistic understanding of TiO2 surface defects and photocatalytic properties

  9. Correction to: Fe-S cluster assembly in the supergroup Excavata.

    Science.gov (United States)

    Peña-Diaz, Priscila; Lukeš, Julius

    2018-05-29

    The article "Fe-S cluster assembly in the supergroup Excavata", written by Priscila Peña‑Diaz, Julius Lukeš was originally published electronically on the publisher's internet portal (currently SpringerLink) without open access.

  10. Structural, electronic and magnetic properties of 3d metal trioxide clusters-doped monolayer graphene: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Rafique, Muhammad [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China); M.U.E.T, S.Z.A.B, Campus Khairpur Mir' s, Sindh (Pakistan); Shuai, Yong, E-mail: shuaiyong1978@gmail.com [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China); Tan, He-Ping; Hassan, Muhammad [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China)

    2017-03-31

    Highlights: • First-principles calculations are performed for TMO{sub 3} cluster-doped and TM atoms adsorbed at three O atoms-doped graphene. • Significant magnetic coupling behavior is observed between TM atoms and neighboring C and O atoms for both cases. • The direction of charge transfer is always from monolayer graphene to TMO{sub 3} clusters incorporated into graphene. • TiO{sub 3} and VO{sub 3} doped structures display dilute magnetic semiconductor behavior. • Five different orbitals (d{sub xy}, d{sub yz}, d{sub z}{sup 2}, d{sub xz} and d{sub x}{sup 2}{sub -y}{sup 2}) of 3d TM atoms give rise to magnetic moments for both cases. - Abstract: We present first-principles density-functional calculations for the structural, electronic and magnetic properties of monolayer graphene doped with 3d (Ti, V, Cr, Fe, Co, Mn and Ni) metal trioxide TMO{sub 3} halogen clusters. In this paper we used two approaches for 3d metal trioxide clusters (i) TMO{sub 3} halogen cluster was embedded in monolayer graphene substituting four carbon (C) atoms (ii) three C atoms were substituted by three oxygen (O) atoms in one graphene ring and TM atom was adsorbed at the hollow site of O atoms substituted graphene ring. All the impurities were tightly bonded in the graphene ring. In first case of TMO{sub 3} doped graphene layer, the bond length between C−O atom was reduced and bond length between TM-O atom was increased. In case of Cr, Fe, Co and Ni atoms substitution in between the O atoms, leads to Fermi level shifting to conduction band thereby causing the Dirac cone to move into valence band, however a band gap appears at high symmetric K-point. In case of TiO{sub 3} and VO{sub 3} substitution, system exhibits semiconductor properties. Interestingly, TiO{sub 3}-substituted system shows dilute magnetic semiconductor behavior with 2.00 μ{sub B} magnetic moment. On the other hand, the substitution of CoO{sub 3}, CrO{sub 3}, FeO{sub 3} and MnO{sub 3} induced 1.015 μ{sub B}, 2

  11. Electronic origin of spatial self-phase modulation: Evidenced by comparing graphite with C{sub 60} and graphene

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Y. L.; Zhu, L. L. [College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071 (China); Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Wu, Q.; Sun, F.; Wei, J. K.; Tian, Y. C.; Wang, W. L.; Bai, X. D.; Zhao, Jimin, E-mail: jmzhao@iphy.ac.cn, E-mail: xzuonku@outlook.com [Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Zuo, Xu, E-mail: jmzhao@iphy.ac.cn, E-mail: xzuonku@outlook.com [College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071 (China)

    2016-06-13

    We report unambiguous observation of spatial self-phase modulation (SSPM) in a dispersive suspension of graphite flakes. This coherent nonlinear optical effect in bulk graphite is found to be broadband and large, with a third-order nonlinear susceptibility χ{sup (3)} of 2.2 × 10{sup −9} esu (i.e., 3.1 × 10{sup −17} m{sup 2}/V{sup 2} in SI units) at 532 nm excitation. Comparison with other carbon allotropes shows that this value is 5 × 10{sup 7} times higher than that of C{sub 60} but ∼50 times lower than that of graphene, fully exhibiting the electronic origin of SSPM.

  12. Deep-sea spherules from Pacific clay - Mass distribution and influx rate. [extraterrestrial origins from optical and electron microscopy

    Science.gov (United States)

    Murrell, M. T.; Davis, P. A., Jr.; Nishiizumi, K.; Millard, H. T., Jr.

    1980-01-01

    From 411 kg of Pacific clay, 22 mg of stony spherules and 50 mg of iron spherules larger than 150 microns were concentrated. The extraterrestrial origin of these particles was evaluated with the aid of optical and electron microscopy and atomic absorption elemental analysis. An expression for the integral number of stony particles from this sediment in the mass range 20-300 micrograms was derived. The world-wide influx rate of stony particles in the mass range which survive atmospheric heating and ocean sediment storage is calculated to be 90 tons/yr. The relative contributions of ablation debris vs fused interplanetary dust to the influx of stony spherules is discussed, but no conclusions could be made.

  13. Terahertz radiation by subpicosecond spin-polarized photocurrent originating from Dirac electrons in a Rashba-type polar semiconductor

    Science.gov (United States)

    Kinoshita, Yuto; Kida, Noriaki; Miyamoto, Tatsuya; Kanou, Manabu; Sasagawa, Takao; Okamoto, Hiroshi

    2018-04-01

    The spin-splitting energy bands induced by the relativistic spin-orbit interaction in solids provide a new opportunity to manipulate the spin-polarized electrons on the subpicosecond timescale. Here, we report one such example in a bulk Rashba-type polar semiconductor BiTeBr. Strong terahertz electromagnetic waves are emitted after the resonant excitation of the interband transition between the Rashba-type spin-splitting energy bands with a femtosecond laser pulse circularly polarized. The phase of the emitted terahertz waves is reversed by switching the circular polarization. This suggests that the observed terahertz radiation originates from the subpicosecond spin-polarized photocurrents, which are generated by the asymmetric depopulation of the Dirac state. Our result provides a way for the current-induced terahertz radiation and its phase control by the circular polarization of incident light without external electric fields.

  14. First principles studies of the electronic properties and catalytic activity of single-walled carbon nanotube doped with Pt clusters and chains

    International Nuclear Information System (INIS)

    Hayes, Kayla E.; Lee, Hee-Seung

    2012-01-01

    Highlights: ► Electronic and magnetic properties of (5, 5)-SWNT doped with Pt clusters and chains. ► Pt-doping can change metallic (5, 5)-SWNT to semiconducting CNT. ► Oxygen adsorption on Pt-doped (5, 5)-SWNT is barrierless process. ► Pt-doping reduces the activation barrier of oxygen dissociation reaction. ► Adsorbed oxygen has 2 O 2 - – character. - Abstract: We report the results of density functional theory calculations on the electronic structures, geometrical parameters, and magnetic properties of a wide variety of Pt clusters/chains adsorbed on metallic (5,5) single-walled carbon nanotube (SWNT). It was found that the electronic band structures of Pt/CNT systems are very sensitive to the small changes in the geometries of Pt clusters and chains. In some cases, metallic (5, 5)-SWNT becomes a small-gap semiconducting nanotube with adsorbed Pt clusters and chains. We also investigated the dissociation of molecular oxygen on the (5, 5)-SWNT doped with a single Pt atom via the nudged elastic band (NEB) method. The NEB results showed that the activation barrier is lowered even with a single Pt atom compared to that of pristine SWNT. It was found that the electronic structure of molecular oxygen adsorbed on Pt-doped CNT resembles that of 2 O 2 - , which should facilitate the dissociation process.

  15. Is the largest aqueous gold cluster a superatom complex? Electronic structure & optical response of the structurally determined Au146(p-MBA)57.

    Science.gov (United States)

    López-Lozano, Xóchitl; Plascencia-Villa, G; Calero, G; Whetten, R L; Weissker, Hans-Christian

    2017-12-07

    The new water-soluble gold cluster Au 146 (p-MBA) 57 , the structure of which has been recently determined at sub-atomic resolution by Vergara et al., is the largest aqueous gold cluster ever structurally determined and likewise the smallest cluster with a stacking fault. The core presents a twinned truncated octahedron, while additional peripheral gold atoms follow a C 2 rotational symmetry. According to the usual counting rules of the superatom complex (SAC) model, the compound attains a number of 92 SAC electrons if the overall net charge is 3- (three additional electrons). As this is the number of electrons required for a major shell closing, the question arises of whether Au 146 (p-MBA) 57 should be regarded as a superatom complex. Starting from the experimental coordinates we have analyzed the structure using density-functional theory. The optimized (relaxed) structure retains all the connectivity of the experimental coordinates, while removing much of its irregularities in interatomic distances, thereby enhancing the C 2 -symmetry feature. On analyzing the angular-momentum-projected states, we show that, despite a small gap, the electronic structure does not exhibit SAC model character. In addition, optical absorption spectra are found to be relatively smooth compared to the example of the Au 144 (SR) 60 cluster. The Au 146 (SR) 57 does not derive its stability from SAC character; it cannot be considered as a superatom complex.

  16. Origin of fine oscillations in the photoluminescence spectrum of 2-dimensional electron gas formed in AlGaN/GaN high electron mobility transistor structures

    Energy Technology Data Exchange (ETDEWEB)

    Jana, Dipankar, E-mail: dip2602@gmail.com; Porwal, S.; Oak, S. M.; Sharma, T. K., E-mail: tarun@rrcat.gov.in [Semiconductor Physics and Devices Laboratory, Raja Ramanna Centre for Advanced Technology, Indore 452013, Madhya Pradesh (India); Jain, Anubha [Solid State Physics Laboratory, Lucknow Road, New Delhi 110054 (India)

    2015-10-28

    An unambiguous identification of the fine oscillations observed in the low temperature photoluminescence (PL) spectra of AlGaN/GaN based high electron mobility transistor (HEMT) structures is carried out. In literature, such oscillations have been erroneously identified as the sub-levels of 2-dimensional electron gas (2DEG) formed at AlGaN/GaN heterointerface. Here, the origin of these oscillations is probed by performing the angle dependent PL and reflectivity measurements under identical conditions. Contrary to the reports available in literature, we find that the fine oscillations are not related to 2DEG sub-levels. The optical characteristics of these oscillations are mainly governed by an interference phenomenon. In particular, peculiar temperature dependent redshift and excitation intensity dependent blueshift, which have been interpreted as the characteristics of 2DEG sub-levels in HEMT structures by other researchers, are understood by invoking the wavelength and temperature dependence of the refractive index of GaN within the framework of interference phenomenon. The results of other researchers are also consistently explained by considering the fine oscillatory features as the interference oscillations.

  17. Adsorption behavior and electronic properties of Pdn (n ≤ 10) clusters on silicon carbide nanotubes: a first-principles study

    International Nuclear Information System (INIS)

    Wang Jianguang; Ma Li; Wang Guanghou

    2013-01-01

    First-principles calculations have been carried out to investigate the adsorption of Pd n (n ≤ 10) clusters on the single-walled (8, 0) and (5, 5) SiC nanotubes (SiCNTs). We find that the Pd n clusters can be stably adsorbed on the outer surfaces of both SiCNTs through an exothermic adsorption process. The adsorption energies of the Pd n clusters on the (8, 0) SiCNT are generally larger than those of clusters on the (5, 5) SiCNT. The number of bonds between the Pd n clusters and the SiCNTs increases with increasing cluster size. The Pd atoms adjacent to the SiCNTs adsorb preferentially on the bridge sites over an axial Si–C bond. The adsorption leads to elongation of the Pd–Pd bond lengths and structural reconstruction for the Pd n clusters. Moreover, the adsorbed Pd n clusters show two-layered structures at the cluster size n ≥ 4. We also find that the adsorbed Pd n clusters induce some impurity states within the band gap of the pristine SiCNTs and the strong pd hybridization near the Fermi level, thereby reducing the band gap. The charge transfer from the SiCNTs to the Pd atoms that occurs is observed for all the systems considered. Due to the strong interactions between the Pd n clusters and the SiCNTs, most adsorbed Pd n clusters exhibit zero magnetic moment. (paper)

  18. Reactivity of Cubane-Type [(OC)(3)MFe(3)S(4)(SR)(3)](3-) Clusters (M = Mo, W): Interconversion with Cuboidal [Fe(3)S(4)](0) Clusters and Electron Transfer.

    Science.gov (United States)

    Raebiger, James W.; Crawford, Charles A.; Zhou, Jian; Holm, R. H.

    1997-03-12

    The title clusters, several examples of which have been reported earlier, have been prepared by two different methods and subjected to structural and reactivity studies. The compounds (Et(4)N)(3)[(OC)(3)MFe(3)S(4)(Smes)(3)].MeCN (M = Mo/W) are isomorphous and crystallize in monoclinic space group P2(1)/n with a = 13.412(1)/13.297(1) Å, b = 19.0380(1)/18.9376(3) Å, c = 26.4210(1)/26.2949(1) Å, beta = 97.87(1)/97.549(1) degrees, and Z = 4. The clusters contain long M-S (2.62/2.59 Å) and M-Fe (3.22/3.19 Å) bonds, consistent with the reported structure of [(OC)(3)MoFe(3)S(4)(SEt)(3)](3-) (3). Reaction of [(OC)(3)MoFe(3)S(4)(LS(3))](3-) (7) with CO in the presence of NaPF(6) affords cuboidal [Fe(3)S(4)(LS(3))](3-) (9), also prepared in this laboratory by another route as a synthetic analogue of protein-bound [Fe(3)S(4)](0) clusters. The clusters [Fe(3)S(4)(SR)(3)](3-) (R = mes, Et), of limited stability, were generated by the same reaction. Treatment of 9 with [M(CO)(3)(MeCN)(3)] affords 7 and its M = W analogue. The clusters [(OC)(3)MFe(3)S(4)(SR)(3)](3-) form a four-member electron transfer series in which the 3- cluster can be once reduced (4-) and twice oxidized (2-, 1-) to afford clusters of the indicated charges. The correct assignment of redox couple to potential in the redox series of six clusters is presented, correcting an earlier misassignment of the redox series of 3. Carbonyl stretching frequencies are shown to be sensitive to cluster oxidation state, showing that the M sites and Fe(3)S(4) fragments are electronically coupled despite the long bond distances. (LS(3) = 1,3,5-tris((4,6-dimethyl-3-mercaptophenyl)thio)-2,4,6-tris(p-tolylthio)benzenate(3-); mes = mesityl.)

  19. Evidence for a Common Origin of Blacksmiths and Cultivators in the Ethiopian Ari within the Last 4500 Years: Lessons for Clustering-Based Inference.

    Directory of Open Access Journals (Sweden)

    Lucy van Dorp

    2015-08-01

    Full Text Available The Ari peoples of Ethiopia are comprised of different occupational groups that can be distinguished genetically, with Ari Cultivators and the socially marginalised Ari Blacksmiths recently shown to have a similar level of genetic differentiation between them (FST ≈ 0.023 - 0.04 as that observed among multiple ethnic groups sampled throughout Ethiopia. Anthropologists have proposed two competing theories to explain the origins of the Ari Blacksmiths as (i remnants of a population that inhabited Ethiopia prior to the arrival of agriculturists (e.g. Cultivators, or (ii relatively recently related to the Cultivators but presently marginalized in the community due to their trade. Two recent studies by different groups analysed genome-wide DNA from samples of Ari Blacksmiths and Cultivators and suggested that genetic patterns between the two groups were more consistent with model (i and subsequent assimilation of the indigenous peoples into the expanding agriculturalist community. We analysed the same samples using approaches designed to attenuate signals of genetic differentiation that are attributable to allelic drift within a population. By doing so, we provide evidence that the genetic differences between Ari Blacksmiths and Cultivators can be entirely explained by bottleneck effects consistent with hypothesis (ii. This finding serves as both a cautionary tale about interpreting results from unsupervised clustering algorithms, and suggests that social constructions are contributing directly to genetic differentiation over a relatively short time period among previously genetically similar groups.

  20. Cytological Study of Grade 3 Endometrioid Adenocarcinoma of Endometrial Origin: Cytoarchitecture and Features of Cell Clusters Assessed With Endometrial Brushing Cytology--Focusing on a comparison with endometrioid adenocarcinoma Grade 1, 2.

    Science.gov (United States)

    Matsui, Naruaki; Kajiwara, Hiroshi; Morishita, Akihiro; Tsukada, Hitomi; Nakazawa, Kazumi; Miyazawa, Masaki; Mikami, Mikio; Nakamura, Naoya; Sato, Shinkichi

    2015-06-20

    Aim of study was to clarify the cytological characteristics of grade 3 endometrioid adenocarcinoma of endometrial origin (G3 EA) by endometrial brushing cytology. The subjects were 11 patients in whom G3 EA was diagnosed by review of preoperative cytological specimens obtained at our hospital and related institutions between 2000 and 2010. These patients were investigated with respect to the preoperative cytological diagnosis, background changes, cell cluster patterns, and individual cellular findings. Background changes were classified as inflammatory or tumorous, while cell clusters were classified as overlapping cell cluster, sheet-like cell cluster, clump of high dense gland, papillary, or other cell cluster. Cellular findings were investigated by comparing the incidence of squamous and clear cell metaplasia, the nuclear rounding rate, and the nuclear area with the findings in a control group (35 patients with G1-2 EA). Background changes were classified as inflammatory in 63.6% and necrotic in 36.4%. The cell clusters were classified as overlapping cell cluster in 44.8%, cell cluster in 21.7%, clump of high dense gland in 10.0%, papillary in 4.0%, and other cell cluster in 19.5%. The incidence of squamous and clear cell metaplasia was 27.2% and 18.1%, respectively. The mean nuclear rounding rate was 0.97, and the mean nuclear area was 55.98 µm2. Investigation of the cytoarchitecture of G3 EA with endometrial brushing cytology revealed overlapping cell cluster and tumor cells of a relatively uniform size. These findings suggest that it is necessary to recognize that there are differences between the cytological findings of G3 EA and the usual features of G1-2 EA.

  1. Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study

    Energy Technology Data Exchange (ETDEWEB)

    Arulmozhiraja, Sundaram, E-mail: raja@cat.hokudai.ac.jp; Coote, Michelle L. [ARC Centre of Excellence for Electromaterials Science, Research School of Chemistry, The Australian National University, Canberra, 2601 ACT (Australia); Hasegawa, Jun-ya [Institute for Catalysis, Hokkaido University, Kita 21, Nishi 10, Kita-Ku, Sapporo 001-0021 (Japan)

    2015-11-28

    Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning’s cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the excitation energy calculated for the important n–π{sup ∗} state agrees well with the experimental value. A recent study by Pratt and co-workers concluded that significant mixing of π-π{sup ∗} and n-π{sup ∗} states leads to major change in the magnitude and direction of the dipole moment of the upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition when compared to that of the zero-point level of the S{sub 1} state. The present study, however, shows that all the four lowest lying excited states, {sup 1}L{sub b} π-π{sup ∗}, {sup 1}L{sub a} π-π{sup ∗}, n-π{sup ∗}, and π-σ{sup ∗}, cross each other in one way or another, and hence, significant state mixing between them is likely. The upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition benefits from this four-state mixing and this can explain the change in magnitude and direction of the dipole moment of the S{sub 1} excited vibrational level. This multistate mixing, and especially the involvement of π-σ{sup ∗} state in mixing, could also provide a route for hydrogen atom detachment reactions. The electronic spectra of benzimidazole, a closely related system, were also investigated in the present study.

  2. Treatment of delocalized electron transfer in periodic and embedded cluster DFT calculations: The case of Cu on ZnO (10(1)0).

    Science.gov (United States)

    Hellström, Matti; Spångberg, Daniel; Hermansson, Kersti

    2015-12-15

    We assess the consequences of the interface model-embedded-cluster or periodic-slab model-on the ability of DFT calculations to describe charge transfer (CT) in a particularly challenging case where periodic-slab calculations indicate a delocalized charge-transfer state. Our example is Cu atom adsorption on ZnO(10(1)0), and in fact the periodic slab calculations indicate three types of CT depending on the adsorption site: full CT, partial CT, and no CT. Interestingly, when full CT occurs in the periodic calculations, the calculated Cu atom adsorption energy depends on the underlying ZnO substrate supercell size, since when the electron enters the ZnO it delocalizes over as many atoms as possible. In the embedded-cluster calculations, the electron transferred to the ZnO delocalizes over the entire cluster region, and as a result the calculated Cu atom adsorption energy does not agree with the value obtained using a large periodic supercell, but instead to the adsorption energy obtained for a periodic supercell of roughly the same size as the embedded cluster. Different density functionals (of GGA and hybrid types) and basis sets (local atom-centered and plane-waves) were assessed, and we show that embedded clusters can be used to model Cu adsorption on ZnO(10(1)0), as long as care is taken to account for the effects of CT. © 2015 Wiley Periodicals, Inc.

  3. Nonempirical electron-correlation calculations on ALik and Alik+1+ clusters formed with elements from the second and third periods

    International Nuclear Information System (INIS)

    Mebel', A.M.; Klimenko, N.M.; Charkin, O.P.

    1988-01-01

    Several basic sets have been used (from 3-21 G A * to DZHD + P A ) with electron correlation in the Meller-Plesset MP3 approximation in nonempirical calculations on ALi k+1 + and ALi K+1 + lithium clusters (CLi 2 , CLi 3 + , NLi 3 , NLi 4 + , OLi 2 , OLi 3 + , etc.) formed with elements from the second and third periods in the lowest singlet states. A study has been made on the effects of the approximation on the results. Several reference systems are used to show that the SCF/3-21G A * approximation describes the lithide geometry satisfactorily, while MP3/DZHD + P A gives a satisfactory description of the affinity of Ali k for Li + . These approximations have been taken as optimal for calculations on the other compounds. The Li + affinities are highest for NLi 3 and PLi 3 (90 and 84 kcal correspondingly) and decrease as A varies along the subgroups from the second to the third and the lower sp periods, as well as when A varies in each period from the middle to the start or end. The affinities of the analogous compounds for Na + are less by 5-10 kcal than those for Li + . The values are compared with the proton affinities for the related hydrides AK k

  4. Self-Assembled Colloidal Particle Clusters from In Situ Pickering-Like Emulsion Polymerization via Single Electron Transfer Mechanism.

    Science.gov (United States)

    Yuan, Jinfeng; Zhao, Weiting; Pan, Mingwang; Zhu, Lei

    2016-08-01

    A simple route is reported to synthesize colloidal particle clusters (CPCs) from self-assembly of in situ poly(vinylidene fluoride)/poly(styrene-co-tert-butyl acrylate) [PVDF/P(St-co-tBA)] Janus particles through one-pot seeded emulsion single electron transfer radical polymerization. In the in situ Pickering-like emulsion polymerization, the tBA/St/PVDF feed ratio and polymerization temperature are important for the formation of well-defined CPCs. When the tBA/St/PVDF feed ratio is 0.75 g/2.5 g/0.5 g and the reaction temperature is 35 °C, relatively uniform raspberry-like CPCs are obtained. The hydrophobicity of the P(St-co-tBA) domains and the affinity of PVDF to the aqueous environment are considered to be the driving force for the self-assembly of the in situ formed PVDF/P(St-co-tBA) Janus particles. The resultant raspberry-like CPCs with PVDF particles protruding outward may be promising for superhydrophobic smart coatings. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Computational Investigation of the Geometrical and Electronic Structures of VGen-/0 (n = 1-4) Clusters by Density Functional Theory and Multiconfigurational CASSCF/CASPT2 Method.

    Science.gov (United States)

    Tran, Van Tan; Nguyen, Minh Thao; Tran, Quoc Tri

    2017-10-12

    Density functional theory and the multiconfigurational CASSCF/CASPT2 method have been employed to study the low-lying states of VGe n -/0 (n = 1-4) clusters. For VGe -/0 and VGe 2 -/0 clusters, the relative energies and geometrical structures of the low-lying states are reported at the CASSCF/CASPT2 level. For the VGe 3 -/0 and VGe 4 -/0 clusters, the computational results show that due to the large contribution of the Hartree-Fock exact exchange, the hybrid B3LYP, B3PW91, and PBE0 functionals overestimate the energies of the high-spin states as compared to the pure GGA BP86 and PBE functionals and the CASPT2 method. On the basis of the pure GGA BP86 and PBE functionals and the CASSCF/CASPT2 results, the ground states of anionic and neutral clusters are defined, the relative energies of the excited states are computed, and the electron detachment energies of the anionic clusters are evaluated. The computational results are employed to give new assignments for all features in the photoelectron spectra of VGe 3 - and VGe 4 - clusters.

  6. Water-Soluble Phosphine-Protected Au₁₁ Clusters: Synthesis, Electronic Structure, and Chiral Phase Transfer in a Synergistic Fashion.

    Science.gov (United States)

    Yao, Hiroshi; Iwatsu, Mana

    2016-04-05

    Synthesis of atomically precise, water-soluble phosphine-protected gold clusters is still currently limited probably due to a stability issue. We here present the synthesis, magic-number isolation, and exploration of the electronic structures as well as the asymmetric conversion of triphenylphosphine monosulfonate (TPPS)-protected gold clusters. Electrospray ionization mass spectrometry and elemental analysis result in the primary formation of Au11(TPPS)9Cl undecagold cluster compound. Magnetic circular dichroism (MCD) spectroscopy clarifies that extremely weak transitions are present in the low-energy region unresolved in the UV-vis absorption, which can be due to the Faraday B-terms based on the magnetically allowed transitions in the cluster. Asymmetric conversion without changing the nuclearity is remarkable by the chiral phase transfer in a synergistic fashion, which yields a rather small anisotropy factor (g-factor) of at most (2.5-7.0) × 10(-5). Quantum chemical calculations for model undecagold cluster compounds are then used to evaluate the optical and chiroptical responses induced by the chiral phase transfer. On this basis, we find that the Au core distortion is ignorable, and the chiral ion-pairing causes a slight increase in the CD response of the Au11 cluster.

  7. Study of Pair and many-body interactions in rare-gas halide atom clusters using negative ion zero electron kinetic energy (ZEKE) and threshold photodetachment spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yourshaw, Ivan [Univ. of California, Berkeley, CA (United States)

    1998-07-09

    The diatomic halogen atom-rare gas diatomic complexes KrBr-, XeBr-, and KrCl- are studied in this work by zero electron kinetic energy (ZEKE) spectroscopy in order to characterize the weak intermolecular diatomic potentials of these species. Also, the ZEKE and threshold photodetachment spectra of the polyatomic clusters ArnBr- (n = 2-9) and ArnI- (n = 2-19) are studied to obtain information about the non-additive effects on the interactions among the atoms. This work is part of an ongoing effort to characterize the pair and many-body potentials of the complete series of rare gas halide clusters. In these studies we obtain information about both the anionic and neutral clusters.

  8. General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: implementation and application to ScH.

    Science.gov (United States)

    Hubert, Mickaël; Olsen, Jeppe; Loras, Jessica; Fleig, Timo

    2013-11-21

    We present a new implementation of general excitation rank coupled cluster theory for electronically excited states based on the single-reference multi-reference formalism. The method may include active-space selected and/or general higher excitations by means of the general active space concept. It may employ molecular integrals over the four-component Lévy-Leblond Hamiltonian or the relativistic spin-orbit-free four-component Hamiltonian of Dyall. In an initial application to ground- and excited states of the scandium monohydride molecule we report spectroscopic constants using basis sets of up to quadruple-zeta quality and up to full iterative triple excitations in the cluster operators. Effects due to spin-orbit interaction are evaluated using two-component multi-reference configuration interaction for assessing the accuracy of the coupled cluster results.

  9. In situ transmission electron microscopy study of the microstructural origins for the electric field-induced phenomena in ferroelectric perovskites

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Hanzheng [Iowa State Univ., Ames, IA (United States)

    2014-12-15

    Ferroelectrics are important materials due to their extensive technological applications, such as non-volatile memories, field-effect transistors, ferroelectric tunneling junctions, dielectric capacitors, piezoelectric transducers, sensors and actuators. As is well known, the outstanding dielectric, piezoelectric, and ferroelectric properties of these functional oxides originate from their ferroelectric domain arrangements and the corresponding evolution under external stimuli (e.g. electric field, stress, and temperature). Electric field has been known as the most efficient stimulus to manipulate the ferroelectric domains through polarization switching and alignment. Therefore, direct observation of the dynamic process of electric field-induced domain evolution and crystal structure transformation is of significant importance to understand the microstructural mechanisms for the functional properties of ferroelectrics. In this dissertation, electric field in situ transmission electron microscopy (TEM) technique was employed to monitor the real-time evolution of the domain morphology and crystal structure during various electrical processes: (1) the initial poling process, (2) the electric field reversal process, and (3) the electrical cycling process. Two types of perovskite-structured ceramics, normal ferroelectrics and relaxor ferroelectrics, were used for this investigation. In addition to providing the microscopic insight for some wellaccepted phase transformation rules, discoveries of some new or even unexpected physical phenomena were also demonstrated.

  10. Cluster observations in the magnetosheath – Part 1: Anisotropies of the wave vector distribution of the turbulence at electron scales

    Directory of Open Access Journals (Sweden)

    A. Mangeney

    2006-12-01

    Full Text Available We analyse the power spectral density δB2 and δE2 of the magnetic and electric fluctuations measured by Cluster 1 (Rumba in the magnetosheath during 23 h, on four different days. The frequency range of the STAFF Spectral Analyser (f=8 Hz to 4 kHz extends from about the lower hybrid frequency, i.e. the electromagnetic (e.m. range, up to about 10 times the proton plasma frequency, i.e. the electrostatic (e.s. range. In the e.m. range, we do not consider the whistler waves, which are not always observed, but rather the underlying, more permanent fluctuations. In this e.m. range, δB2 (at 10 Hz increases strongly while the local angle ΘBV between the magnetic field B and the flow velocity V increases from 0° to 90°. This behaviour, also observed in the solar wind at lower frequencies, is due to the Doppler effect. It can be modelled if we assume that, for the scales ranging from kc/ωpe≃0.3 to 30 (c/ωpe is the electron inertial length, the intensity of the e.m. fluctuations for a wave number k (i varies like k−ν with ν>≃3, (ii peaks for wave vectors k perpendicular to B like |sinθkB|µ with µ>≃100. The shape of the observed variations of δB2 with f and with ΘBV implies that the permanent fluctuations, at these scales, statistically do not obey the dispersion relation for fast/whistler waves or for kinetic Alfvén waves: the fluctuations have a vanishing frequency in the plasma frame, i.e. their phase velocity is negligible with respect to V (Taylor hypothesis. The electrostatic waves around 1 kHz behave differently: δE2 is minimum for ΘBV>≃90°. This can be modelled, still with the Doppler effect, if we assume that, for the scales ranging from k λDe>≃0.1 to 1 (λDe is the Debye length, the intensity of the e.s. fluctuations (i varies like k−ν with ν>≃4, (ii peaks for k parallel to B like |cosθkB|µ with µ>≃100. These e.s. fluctuations may have a vanishing frequency in the plasma frame, or may be ion acoustic

  11. Clustering Dycom

    KAUST Repository

    Minku, Leandro L.

    2017-10-06

    Background: Software Effort Estimation (SEE) can be formulated as an online learning problem, where new projects are completed over time and may become available for training. In this scenario, a Cross-Company (CC) SEE approach called Dycom can drastically reduce the number of Within-Company (WC) projects needed for training, saving the high cost of collecting such training projects. However, Dycom relies on splitting CC projects into different subsets in order to create its CC models. Such splitting can have a significant impact on Dycom\\'s predictive performance. Aims: This paper investigates whether clustering methods can be used to help finding good CC splits for Dycom. Method: Dycom is extended to use clustering methods for creating the CC subsets. Three different clustering methods are investigated, namely Hierarchical Clustering, K-Means, and Expectation-Maximisation. Clustering Dycom is compared against the original Dycom with CC subsets of different sizes, based on four SEE databases. A baseline WC model is also included in the analysis. Results: Clustering Dycom with K-Means can potentially help to split the CC projects, managing to achieve similar or better predictive performance than Dycom. However, K-Means still requires the number of CC subsets to be pre-defined, and a poor choice can negatively affect predictive performance. EM enables Dycom to automatically set the number of CC subsets while still maintaining or improving predictive performance with respect to the baseline WC model. Clustering Dycom with Hierarchical Clustering did not offer significant advantage in terms of predictive performance. Conclusion: Clustering methods can be an effective way to automatically generate Dycom\\'s CC subsets.

  12. Next-generation audit and feedback for inpatient quality improvement using electronic health record data: a cluster randomised controlled trial.

    Science.gov (United States)

    Patel, Sajan; Rajkomar, Alvin; Harrison, James D; Prasad, Priya A; Valencia, Victoria; Ranji, Sumant R; Mourad, Michelle

    2018-03-05

    Audit and feedback improves clinical care by highlighting the gap between current and ideal practice. We combined best practices of audit and feedback with continuously generated electronic health record data to improve performance on quality metrics in an inpatient setting. We conducted a cluster randomised control trial comparing intensive audit and feedback with usual audit and feedback from February 2016 to June 2016. The study subjects were internal medicine teams on the teaching service at an urban tertiary care hospital. Teams in the intensive feedback arm received access to a daily-updated team-based data dashboard as well as weekly inperson review of performance data ('STAT rounds'). The usual feedback arm received ongoing twice-monthly emails with graphical depictions of team performance on selected quality metrics. The primary outcome was performance on a composite discharge metric (Discharge Mix Index, 'DMI'). A washout period occurred at the end of the trial (from May through June 2016) during which STAT rounds were removed from the intensive feedback arm. A total of 40 medicine teams participated in the trial. During the intervention period, the primary outcome of completion of the DMI was achieved on 79.3% (426/537) of patients in the intervention group compared with 63.2% (326/516) in the control group (Paudit and feedback using timely data and STAT rounds significantly increased performance on a composite discharge metric compared with usual feedback. With the cessation of STAT rounds, performance between the intensive and usual feedback groups did not differ significantly, highlighting the importance of feedback delivery on effecting change. The trial was registered with ClinicalTrials.gov (NCT02593253). © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

  13. Structures, stabilities, and electronic properties of small-sized Zr{sub 2}Si{sub n} (n=1-11) clusters. A density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Jing-He; Liu, Chang-Xin [Henan Institute of Education, Zhengzhou (China). Dept. of Physics; Wang, Ping; Zhang, Shuai; Lu, Cheng [Nanyang Normal Univ (China). Dept. of Physics; Yang, Gui [Anyang Normal Univ. (China). Dept. of Physics and Electrical Engineering

    2015-07-01

    Ab initio methods based on density functional theory at B3LYP level have been applied in investigating the equilibrium geometries, growth patterns, relative stabilities, and electronic properties of Zr{sub 2}-doped Si{sub n} clusters. The optimisation results shown that the lowest-energy configurations for Zr{sub 2}Si{sub n} clusters do not keep the corresponding silicon framework unchanged, which reflects that the doped Zr atoms dramatically affect the most stable structures of the Si{sub n} clusters. By analysing the relative stabilities, it is found that the doping of zirconium atoms reduces the chemical stabilities of silicon host. The Zr{sub 2}Si{sub 4} and Zr{sub 2}Si{sub 7} clusters are the magic numbers. The natural population and natural electronic configuration analyses indicated that the Zr atoms possess positive charge for n=1-6 and negative charge for n=7-11. In addition, the chemical hardness, chemical potential, infrared, and Raman spectra are also discussed.

  14. Quantum chemical study of the geometrical and electronic structures of ScSi{sub 3}{sup −/0} clusters and assignment of the anion photoelectron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Tran, Quoc Tri; Tran, Van Tan, E-mail: tvtan@dthu.edu.vn [Theoretical and Physical Chemistry Division, Dong Thap University, 783-Pham Huu Lau, Cao Lanh City, Ward 6, Dong Thap (Viet Nam)

    2016-06-07

    The geometrical and electronic structures of ScSi{sub 3}{sup −/0} clusters have been studied with the B3LYP, CCSD(T), and CASPT2 methods. The ground state of the anionic cluster was evaluated to be the {sup 1}A{sub 1} of rhombic η{sup 2}-(Si{sub 3})Sc{sup −} isomer, whereas that of the neutral cluster was computed to be the {sup 2}A{sub 1} of the same isomer. All features in the 266 and 193 nm photoelectron spectra of ScSi{sub 3}{sup −} cluster were interpreted by the one- and two-electron detachments from the {sup 1}A{sub 1} of rhombic η{sup 2}-(Si{sub 3})Sc{sup −} isomer. The Franck-Condon factor simulation results show that the first broad band starting at 1.78 eV in the spectra comprises several vibrational progression peaks of two totally symmetric modes with the corresponding frequencies of 296 and 354 cm{sup −1}.

  15. Inner-shell spectroscopy and exchange interaction of Rydberg electrons bound by singly and doubly charged Kr and Xe atoms in small clusters

    International Nuclear Information System (INIS)

    Nagasaka, Masanari; Hatsui, Takaki; Setoyama, Hiroyuki; Ruehl, Eckart; Kosugi, Nobuhiro

    2011-01-01

    Surface-site resolved Kr 3d 5/2 -1 5p and 3d 5/2 -1 6p and Xe 4d 5/2 -1 6p and 4d 5/2 -1 7p Rydberg excited states in small van der Waals Kr and Xe clusters with a mean size of = 15 are investigated by X-ray absorption spectroscopy. Furthermore, surface-site resolved Kr 4s -2 5p, 4s -2 6p, and 4s -1 4p -1 5p shakeup-like Rydberg states in small Kr clusters are investigated by resonant Auger electron spectroscopy. The exchange interaction of the Rydberg electron with the surrounding atoms and the induced polarization of the surrounding atoms in the singly and doubly ionized atoms are deduced from the experimental spectra to analyze different surface-site contributions in small clusters, assuming that the corner, edge, face, and bulk sites have 3, 5-6, 8, and 12 nearest neighbor atoms. These energies are almost proportional to the number of the nearest neighbor atoms. The present analysis indicates that small Kr and Xe clusters with = 15 have an average or mixture structure between the fcc-like cubic and icosahedron-like spherical structures.

  16. Structure and Electronic Properties of Neutral and Negatively Charged RhBn Clusters (n = 3-10): A Density Functional Theory Study.

    Science.gov (United States)

    Li, Peifang; Mei, Tingting; Lv, Linxia; Lu, Cheng; Wang, Weihua; Bao, Gang; Gutsev, Gennady L

    2017-08-31

    The geometrical structure and electronic properties of the neutral RhB n and singly negatively charged RhB n - clusters are obtained in the range of 3 ≤ n ≤ 10 using the unbiased CALYPSO structure search method and density functional theory (DFT). A combination of the PBE0 functional and the def2-TZVP basis set is used for determining global minima on potential energy surfaces of the Rh-doped B n clusters. The photoelectron spectra of the anions are simulated using the time-dependent density functional theory (TD-DFT) method. Good agreement between our simulated and experimentally obtained photoelectron spectra for RhB 9 - provides support to the validity of our theoretical method. The relative stabilities of the ground-state RhB n and RhB n - clusters are estimated using the calculated binding energies, second-order total energy differences, and HOMO-LUMO gaps. It is found that RhB 7 and RhB 8 - are the most stable species in the neutral and anionic series, respectively. The chemical bonding analysis reveals that the RhB 8 - cluster possesses two sets of delocalized σ and π bonds. In both cases, the Hückel 4N + 2 rule is fulfilled and this cluster possesses both σ and π aromaticities.

  17. Clustering of near clusters versus cluster compactness

    International Nuclear Information System (INIS)

    Yu Gao; Yipeng Jing

    1989-01-01

    The clustering properties of near Zwicky clusters are studied by using the two-point angular correlation function. The angular correlation functions for compact and medium compact clusters, for open clusters, and for all near Zwicky clusters are estimated. The results show much stronger clustering for compact and medium compact clusters than for open clusters, and that open clusters have nearly the same clustering strength as galaxies. A detailed study of the compactness-dependence of correlation function strength is worth investigating. (author)

  18. Activation-Strain Analysis Reveals Unexpected Origin of Fast Reactivity in Heteroaromatic Azadiene Inverse-Electron-Demand Diels-Alder Cycloadditions

    NARCIS (Netherlands)

    Talbot, Austin; Devarajan, Deepa; Gustafson, Samantha J.; Fernandez, Israel; Bickelhaupt, F. Matthias; Ess, Daniel H.

    2014-01-01

    Heteroaromatic azadienes, especially 1,2,4,5-tetrazines, are extremely reactive partners with alkenes in inverse-electron-demand Diels–Alder reactions. Azadiene cycloaddition reactions are used to construct heterocycles in synthesis and are popular as bioorthogonal reactions. The origin of fast

  19. The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13.

    Science.gov (United States)

    Piotrowski, Maurício J; Piquini, Paulo; Cândido, Ladir; Da Silva, Juarez L F

    2011-10-14

    The crystalline structure of transition-metals (TM) has been widely known for several decades, however, our knowledge on the atomic structure of TM clusters is still far from satisfactory, which compromises an atomistic understanding of the reactivity of TM clusters. For example, almost all density functional theory (DFT) calculations for TM clusters have been based on local (local density approximation--LDA) and semilocal (generalized gradient approximation--GGA) exchange-correlation functionals, however, it is well known that plain DFT fails to correct the self-interaction error, which affects the properties of several systems. To improve our basic understanding of the atomic and electronic properties of TM clusters, we report a DFT study within two nonlocal functionals, namely, the hybrid HSE (Heyd, Scuseria, and Ernzerhof) and GGA+U functionals, of the structural and electronic properties of the Co(13), Rh(13), and Hf(13) clusters. For Co(13) and Rh(13), we found that improved exchange-correlation functionals decrease the stability of open structures such as the hexagonal bilayer (HBL) and double simple-cubic (DSC) compared with the compact icosahedron (ICO) structure, however, DFT-GGA, DFT-GGA+U, and DFT-HSE yield very similar results for Hf(13). Thus, our results suggest that the DSC structure obtained by several plain DFT calculations for Rh(13) can be improved by the use of improved functionals. Using the sd hybridization analysis, we found that a strong hybridization favors compact structures, and hence, a correct description of the sd hybridization is crucial for the relative energy stability. For example, the sd hybridization decreases for HBL and DSC and increases for ICO in the case of Co(13) and Rh(13), while for Hf(13), the sd hybridization decreases for all configurations, and hence, it does not affect the relative stability among open and compact configurations.

  20. Electronic health record-based patient identification and individualized mailed outreach for primary cardiovascular disease prevention: a cluster randomized trial.

    Science.gov (United States)

    Persell, Stephen D; Lloyd-Jones, Donald M; Friesema, Elisha M; Cooper, Andrew J; Baker, David W

    2013-04-01

    Many individuals at higher risk for cardiovascular disease (CVD) do not receive recommended treatments. Prior interventions using personalized risk information to promote prevention did not test clinic-wide effectiveness. To perform a 9-month cluster-randomized trial, comparing a strategy of electronic health record-based identification of patients with increased CVD risk and individualized mailed outreach to usual care. Patients of participating physicians with a Framingham Risk Score of at least 5 %, low-density lipoprotein (LDL)-cholesterol level above guideline threshold for drug treatment, and not prescribed a lipid-lowering medication were included in the intention-to-treat analysis. Patients of physicians randomized to the intervention group were mailed individualized CVD risk messages that described benefits of using a statin (and controlling hypertension or quitting smoking when relevant). The primary outcome was occurrence of a LDL-cholesterol level, repeated in routine practice, that was at least 30 mg/dl lower than prior. A secondary outcome was lipid-lowering drug prescribing. Clinicaltrials.gov identifier: NCT01286311. Fourteen physicians with 218 patients were randomized to intervention, and 15 physicians with 217 patients to control. The mean patient age was 60.7 years and 77% were male. There was no difference in the primary outcome (11.0 % vs. 11.1 %, OR 0.99, 95 % CI 0.56-1.74, P = 0.96), but intervention group patients were twice as likely to receive a prescription for lipid-lowering medication (11.9 %, vs. 6.0 %, OR 2.13, 95 % CI 1.05-4.32, p = 0.038). In post hoc analysis with extended follow-up to 18 months, the primary outcome occurred more often in the intervention group (22.5 % vs. 16.1 %, OR 1.59, 95 % CI 1.05-2.41, P = 0.029). In this effectiveness trial, individualized mailed CVD risk messages increased the frequency of new lipid-lowering drug prescriptions, but we observed no difference in proportions lowering LDL

  1. Electronic and magnetic properties of 3d-metal trioxides superhalogen cluster-doped monolayer MoS2: A first-principles study

    International Nuclear Information System (INIS)

    Li, Dan; Niu, Yuan; Zhao, Hongmin; Liang, Chunjun; He, Zhiqun

    2014-01-01

    Utilizing first-principle calculations, the structural, electronic, and magnetic properties of monolayer MoS 2 doped with 3d transition-metal (TM) atoms and 3d-metal trioxides (TMO 3 ) superhalogen clusters are investigated. 3d-metal TMO 3 superhalogen cluster-doped monolayers MoS 2 almost have negative formation energies except CoO 3 and NiO 3 doped monolayer MoS 2 , which are much lower than those of 3d TM-doped structures. 3d-metal TMO 3 superhalogen clusters are more easily embedded in monolayer MoS 2 than 3d-metal atoms. MnO 3 , FeO 3 , CoO 3 , and NiO 3 incorporated into monolayer MoS 2 are magnetic, and the total magnetic moments are approximately 1.0, 2.0, 3.0, and 4.0 μB per supercell, respectively. MnO 3 and FeO 3 incorporated into monolayer MoS 2 become semiconductors, whereas CoO 3 and NiO 3 incorporated into monolayer MoS 2 become half-metallic. Our studies demonstrate that the half-metallic ferromagnetic nature of 3d-metal TMO 3 superhalogen clusters-doped monolayer MoS 2 has a great potential for MoS 2 -based spintronic device applications. -- Highlights: •TMO 3 superhalogen clusters incorporated into monolayer MoS 2 were investigated. •TMO 3 doped structures have much lower formation energies than TM doped structures. •TMO 3 cluster-doped MoS 2 are thermodynamically favored. •Significant charge transfers between O atoms and Mo atoms in TMO 3 doped structures. •MnO 3 , FeO 3 , CoO 3 , and NiO 3 incorporated into monolayer MoS 2 are magnetic.

  2. In situ transmission electron microscopy study of the microstructural origins for the electric field-induced phenomena in ferroelectric perovskites

    Science.gov (United States)

    Guo, Hanzheng

    Ferroelectrics are important materials due to their extensive technological applications, such as non-volatile memories, field-effect transistors, ferroelectric tunneling junctions, dielectric capacitors, piezoelectric transducers, sensors and actuators. As is well known, the outstanding dielectric, piezoelectric, and ferroelectric properties of these functional oxides originate from their ferroelectric domain arrangements and the corresponding evolution under external stimuli (e.g. electric field, stress, and temperature). Electric field has been known as the most efficient stimulus to manipulate the ferroelectric domains through polarization switching and alignment. Therefore, direct observation of the dynamic process of electric field-induced domain evolution and crystal structure transformation is of significant importance to understand the microstructural mechanisms for the functional properties of ferroelectrics. In this dissertation, electric field in situ transmission electron microscopy (TEM) technique was employed to monitor the real-time evolution of the domain morphology and crystal structure during various electrical processes: (1) the initial poling process, (2) the electric field reversal process, and (3) the electrical cycling process. Two types of perovskite-structured ceramics, normal ferroelectrics and relaxor ferroelectrics, were used for this investigation. In addition to providing the microscopic insight for some well-accepted phase transformation rules, discoveries of some new or even unexpected physical phenomena were also demonstrated. For the initial poling process, microstructural origins for the piezoelectricity development in the three most promising lead-free piezoceramic systems were investigated. For the non-ergodic relaxor ferroelectric compositions ( x = 6% - 9%) in the (1-x)(Bi1/2Na 1/2)TiO3-xBaTiO3 system, well-developed piezoelectricity was realized at poling fields far below the coercive field and phase transition field. Such

  3. Electronic structure of structural open derivatives of the [Mo6X14]2- cluster: [Mo5Cl13]2- and [Mo4I11]2-

    International Nuclear Information System (INIS)

    Miessner, H.; Korol'kov, D.V.

    1983-01-01

    The electronic structure of structural open derivatives of the [Mo 6 X 14 ] 2 - -cluster [Mo 5 Cl 13 ] 2 - and [Mo 4 I 11 ] 2 - has been studied by the EHMO method. In [Mo 5 Cl 13 ] 2 - 9 occupied MO's with dominant Mo4d character are responsible for the formation of the 8 metal-metal bonds. In [Mo 4 I 11 ] 2 - the stronger covalent character of the Mo-I bonds affects the localization and the energy of molecular orbitals and also the charge distribution. The metal-metal bonds are formed by 8 MO's containing considerable participation of halogen AO's contrary to the chloride cluster. There is no bonding between the Mo atoms at the wing tips of the Mo 4 butterfly and the reason for decreasing the dihedral angle between the Mo 3 planes in [Mo 4 I 11 ] 2 - compared with the octahedral angle is apparently the stabilization of the whole system (Mo-Mo and Mo-I bonds). The unpaired electron occupies in both clusters a slightly antibonding (with regard to the Mo-Mo bonds) orbital. (author)

  4. Ab initio molecular-orbital study on electron correlation effects in CuO6 clusters relating to high-Tc superconductivity

    International Nuclear Information System (INIS)

    Yamamoto, S.; Yamaguchi, K.; Nasu, K.

    1990-01-01

    Ab initio molecular-orbital calculations for CuO 6 clusters have been performed to elucidate the electronic structures of undoped and doped copper oxides, which are of current interest in relation to high-T c superconductivity. The electron correlation effects for these species are thoroughly investigated by the full-valence configuration-interaction method and the complete-active-space self-consistent-field method. The electron correlation effect is relatively simple for the A g state (σ hole), whereas pair excitations and spin-flip excitations give sizable contributions to the configuration-interaction wave function for the B state (in-plane π hole). Implications of these results are discussed in relation to the mechanisms of the high-T c superconductivity

  5. Construction of an apparatus for the investigation of inelastic electron scattering processes at high energy resolution and experimental determination of appearance energies of various atoms, molecules and small van-der-Waals clusters

    International Nuclear Information System (INIS)

    Winkler, C.

    1993-03-01

    A new experimental setup is presented, which enables the investigation of inelastic electron scattering processes at high energy resolution with dE n + cluster ions, n>3, is supported by these measurements

  6. X-ray characterization, electronic band structure, and thermoelectric properties of the cluster compound Ag.sub.2./sub.Tl.sub.2./sub.Mo.sub.9./sub.Se.sub.11./sub..

    Czech Academy of Sciences Publication Activity Database

    Al Rahal Al Orabi, R.; Gougeon, P.; Gall, Ph.; Fontaine, B.; Gautier, R.; Colin, M.; Candolfi, C.; Dauscher, A.; Hejtmánek, Jiří; Malaman, B.; Lenoir, B.

    2014-01-01

    Roč. 53, č. 21 (2014), 11699-11709 ISSN 0020-1669 Institutional support: RVO:68378271 Keywords : thermoelectric properties * electronic band structure * cluster compound Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.762, year: 2014

  7. The Existence of a Designer Al=Al Double Bond in the LiAl2 H4- Cluster Formed by Electronic Transmutation.

    Science.gov (United States)

    Lundell, Katie A; Zhang, Xinxing; Boldyrev, Alexander I; Bowen, Kit H

    2017-12-22

    The Al=Al double bond is elusive in chemistry. Herein we report the results obtained via combined photoelectron spectroscopy and ab initio studies of the LiAl 2 H 4 - cluster that confirm the formation of a conventional Al=Al double bond. Comprehensive searches for the most stable structures of the LiAl 2 H 4 - cluster have shown that the global minimum isomer I possesses a geometric structure which resembles that of Si 2 H 4 , demonstrating a successful example of the transmutation of Al atoms into Si atoms by electron donation. Theoretical simulations of the photoelectron spectrum discovered the coexistence of two isomers in the ion beam, including the one with the Al=Al double bond. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Evaluating Origin of Electron Traps in Tris(8-hydroxyquinoline) Aluminum Thin Films using Thermally Stimulated Current Technique

    OpenAIRE

    Matsushima, Toshinori; Adachi, Chihaya

    2008-01-01

    We measured the energy distributions and concentrations of electron traps in O_2-unexposed and O_2-exposed tris(8-hydroxyquinoline) aluminum (Alq_3) films using a thermally stimulated current (TSC) technique to investigate how doping O_2 molecules in Alq_3 films affect the films' electron trap and electron transport characteristics. The results of our TSC studies revealed that Alq_3 films have an electron trap distribution with peak depths ranging from 0.075 to 0.1 eV and peak widths ranging ...

  9. Threshold electron impact ionization of molecules (CF4, CHF3, CH4, C3H8) and clusters (Ar, Ne, H2, D2), dissociative electron attachment to hydrogen and surface induced reactions of fullerenes (Cn, n=50-60)

    International Nuclear Information System (INIS)

    Fiegele, T.

    2001-02-01

    After many years of research the accurate determination and interpretation of threshold energies at which a molecule is ionized by electron impact remains still difficult. The reasons for this are a number of technical obstacles like preparing electrons with a high energy resolution and a complicated physical situation in the reaction complex involving a quantum mechanical many body system. The use of photoionization sometimes appears to be less difficult but nevertheless the values obtained by this technique are not directly comparable to those obtained by electron impact studies. With the use of a newly constructed hemispherical electron monochromator the interaction of electrons under high energy resolution (up to 30 meV) with atoms, molecules and clusters was investigated. In the present study two new techniques have been invoked to obtain more information about the energy resolution of the electrons. Up to now it was only possible to determine the electron energy resolution with the help of s-wave attachment cross sections, e.g. the Cl-/CCl4 resonance at 0 eV. The new techniques allow the investigation at higher energies (at about 12 up to about 58 eV) and by using positive ions. Especially in the case of measuring threshold energies of positive ions the new methods have the advantage that there is no need to change between positive and negative ions. Additionally one gets information about the calibration and the linearity of the energy scale. The value at which the resolution is determined lies also in the range of the threshold. The results show that the resolution is constant over a large electron energy range. Due to low ion signals at the threshold regions the used electron energy resolution was set at about 120 meV for most of the present measurements. In the present work it was for the first time possible to measure accurately the appearance energies for rare gas cluster ions (Ar, Ne) and for hydrogen cluster ions. There are two important observations

  10. Multiply ionization of diethyl ether clusters by 532 nm nanosecond laser: The influence of laser intensity and the electron energy distribution

    International Nuclear Information System (INIS)

    Zhang Nazhen; Wang Weiguo; Zhao Wuduo; Han Fenglei; Li Haiyang

    2010-01-01

    Graphical abstract: The formation mechanism for multiply charged ions (C q+ and O q+ (q = 2-4)) were investigated experimentally and theoretically using a dual polarity time-of-flight mass spectrometer when diethyl ether clusters interacted with nanosecond laser pulse. - Abstract: The formation mechanism for multiply charged ions (C q+ and O q+ (q = 2-4)) were investigated using a dual polarity time-of-flight mass spectrometer when diethyl ether clusters interacted with nanosecond laser pulse. The signal intensity of multiply charged ions and electron energy was measured experimentally. It was shown that the intensity of multiply charged ions increased about 50 times when laser intensity increased from 7.6 x 10 9 to 7.0 x 10 10 W/cm 2 , then saturated as laser intensity increased further. It is interesting that the evolution of the mean value of electron energy was same to that of multiply charged ions. The theoretical calculation showed the ionization potential of atomic ions could be significantly decreased due to the effect of Coulomb screening especially at low laser intensity. It indicated that the electron ionization combined with Coulomb screening effect could explain the production of multiply charged ions in nanosecond laser field.

  11. Origin of the decoherence of the extended electron spin state in Ti-doped β-Ga2O3.

    Science.gov (United States)

    Mentink-Vigier, F; Binet, L; Gourier, D; Vezin, H

    2013-08-07

    The mechanism of decoherence of the electron spin of Ti(3+) in β-Ga2O3 was investigated by pulsed electron paramagnetic resonance. At 4.2 K, both instantaneous and spectral diffusion contribute to the decoherence. For electron spin concentrations ≈10(25) m(-3) in the studied samples, calculations indicate that electron-electron couplings and electron couplings with (69)Ga and (71)Ga nuclei yield similar contributions to the spectral diffusion, but that electron-nuclei interactions could become the dominant cause of spectral diffusion for only slightly lower spin concentrations. Above 20 K, an additional contribution to the decoherence as well as to the spin-lattice relaxation arises from a two-optical-phonon Raman process, which becomes the leading decoherence mechanism for T > 39 K. Rabi oscillations with a damping time of about 79 ns at 4.2 K could also be observed. The damping of the Rabi oscillations, independent of the oscillation frequency, is suspected to arise from electron-nuclei interactions.

  12. Different Approaches for the Calculation of Electronic Excited States of Nonstoichiometric Alkali Halide Clusters: The Example of Na3F

    Czech Academy of Sciences Publication Activity Database

    Durand, G.; Heitz, M. C.; Spiegelman, F.; Meier, C.; Mitrić, R.; Bonačić-Koutecký, V.; Pittner, Jiří

    2004-01-01

    Roč. 121, č. 20 (2004), s. 9898-9905 ISSN 0021-9606 R&D Projects: GA AV ČR KSK4040110 Keywords : Wigner distribution approach * optical response properties * sodium - fluoride clusters Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.105, year: 2004

  13. Perspective-Taking and Empathy Mitigate Family-of-Origin Risk for Electronic Aggression Perpetration Toward Dating Partners: A Brief Report.

    Science.gov (United States)

    Ramos, Michelle C; Miller, Kelly F; Moss, Ilana K; Margolin, Gayla

    2017-12-01

    Electronic dating aggression among emerging adults is prevalent and has adverse consequences, yet factors that increase or decrease the risk for perpetrating electronic aggression against a romantic partner are understudied. This investigation advances the literature in two novel ways. First, based on intergenerational transmission of violence theories, we tested the link between family-of-origin aggression (FOA) history and electronic aggression toward romantic partners, using a diverse sample of emerging adults. Second, we examined whether perspective-taking and empathy each moderated the association between FOA and electronic dating aggression and explored the moderating role of gender. Participants included 359 undergraduate students (50% female; 42% White) from an urban university. Results indicated that greater FOA during childhood was associated with perpetrating greater electronic aggression against romantic partners. Furthermore, significant interactions indicated that perspective-taking and empathy separately buffered these associations. Youth from aggressive families did not exhibit increased electronic dating perpetration when they had higher perspective-taking or empathy. Males were especially sensitive to the protective effects of perspective-taking. Findings highlight potential points of intervention (i.e., cognitive and affective empathy training) to decrease electronic aggression in romantic relationships and break intergenerational cycles of aggression.

  14. Photochemistry in rare gas clusters

    International Nuclear Information System (INIS)

    Moeller, T.; Haeften, K. von; Pietrowski, R. von

    1999-01-01

    In this contribution photochemical processes in pure rare gas clusters will be discussed. The relaxation dynamics of electronically excited He clusters is investigated with luminescence spectroscopy. After electronic excitation of He clusters many sharp lines are observed in the visible and infrared spectral range which can be attributed to He atoms and molecules desorbing from the cluster. It turns out that the desorption of electronically excited He atoms and molecules is an important decay channel. The findings for He clusters are compared with results for Ar clusters. While desorption of electronically excited He atoms is observed for all clusters containing up to several thousand atoms a corresponding process in Ar clusters is only observed for very small clusters (N<10). (orig.)

  15. Photochemistry in rare gas clusters

    Energy Technology Data Exchange (ETDEWEB)

    Moeller, T.; Haeften, K. von; Pietrowski, R. von [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Hamburger Synchrotronstrahlungslabor; Laarman, T. [Universitaet Hamburg, II. Institut fuer Experimentalphysik, Luruper Chaussee 149, D-22761 Hamburg (Germany)

    1999-12-01

    In this contribution photochemical processes in pure rare gas clusters will be discussed. The relaxation dynamics of electronically excited He clusters is investigated with luminescence spectroscopy. After electronic excitation of He clusters many sharp lines are observed in the visible and infrared spectral range which can be attributed to He atoms and molecules desorbing from the cluster. It turns out that the desorption of electronically excited He atoms and molecules is an important decay channel. The findings for He clusters are compared with results for Ar clusters. While desorption of electronically excited He atoms is observed for all clusters containing up to several thousand atoms a corresponding process in Ar clusters is only observed for very small clusters (N<10). (orig.)

  16. The weak π − π interaction originated resonant tunneling and fast switching in the carbon based electronic devices

    Directory of Open Access Journals (Sweden)

    Jun He

    2012-03-01

    Full Text Available By means of the nonequilibrium Green's functions and the density functional theory, we have investigated the electronic transport properties of C60 based electronic device with different intermolecular interactions. It is found that the electronic transport properties vary with the types of the interaction between two C60 molecules. A fast electrical switching behavior based on negative differential resistance has been found when two molecules are coupled by the weak π − π interaction. Compared to the solid bonding, the weak interaction is found to induce resonant tunneling, which is responsible for the fast response to the applied electric field and hence the velocity of switching.

  17. Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions

    Science.gov (United States)

    Jagau, Thomas-C.

    2018-01-01

    The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) approximation on positions and widths of electronic resonances is investigated. To establish a method that accomplishes this task in an economical manner, several approaches proposed for the approximate treatment of triple excitations are reviewed with respect to their performance in the electron attachment (EA) variant of EOM-CC theory. The recently introduced EOM-CCSD(T)(a)* method [D. A. Matthews and J. F. Stanton, J. Chem. Phys. 145, 124102 (2016)], which includes non-iterative corrections to the reference and the target states, reliably reproduces vertical attachment energies from EOM-EA-CC calculations with single, double, and full triple excitations in contrast to schemes in which non-iterative corrections are applied only to the target states. Applications of EOM-EA-CCSD(T)(a)* augmented by a complex absorbing potential (CAP) to several temporary anions illustrate that shape resonances are well described by EOM-EA-CCSD, but that residual electron correlation often makes a non-negligible impact on their positions and widths. The positions of Feshbach resonances, on the other hand, are significantly improved when going from CAP-EOM-EA-CCSD to CAP-EOM-EA-CCSD(T)(a)*, but the correct energetic order of the relevant electronic states is still not achieved.

  18. Original Research Original Research

    African Journals Online (AJOL)

    User

    2013-06-20

    Jun 20, 2013 ... Multivariate Analysis of Vegetation Data. Classification by means of hierarchical cluster analysis is the most common multivariate technique to analyze community data. Cluster analysis helps to group a set of observations (here plots or vegetation samples) together based on their attributes or floristic ...

  19. Frequency and origin of haplotypes associated with the beta-globin gene cluster in individuals with trait and sickle cell anemia in the Atlantic and Pacific coastal regions of Colombia.

    Science.gov (United States)

    Fong, Cristian; Lizarralde-Iragorri, María Alejandra; Rojas-Gallardo, Diana; Barreto, Guillermo

    2013-12-01

    Sickle cell anemia is a genetic disease with high prevalence in people of African descent. There are five typical haplotypes associated with this disease and the haplotypes associated with the beta-globin gene cluster have been used to establish the origin of African-descendant people in America. In this work, we determined the frequency and the origin of haplotypes associated with hemoglobin S in a sample of individuals with sickle cell anemia (HbSS) and sickle cell hemoglobin trait (HbAS) in coastal regions of Colombia. Blood samples from 71 HbAS and 79 HbSS individuals were obtained. Haplotypes were determined based on the presence of variable restriction sites within the β-globin gene cluster. On the Pacific coast of Colombia the most frequent haplotype was Benin, while on the Atlantic coast Bantu was marginally higher than Benin. Eight atypical haplotypes were observed on both coasts, being more diverse in the Atlantic than in the Pacific region. These results suggest a differential settlement of the coasts, dependent on where slaves were brought from, either from the Gulf of Guinea or from Angola, where the haplotype distributions are similar. Atypical haplotypes probably originated from point mutations that lost or gained a restriction site and/or by recombination events.

  20. Cdc6-Induced Conformational Changes in ORC Bound to Origin DNA Revealed by Cryo-Electron Microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Sun J.; Li H.; Kawakami, H.; Zech, J.; Speck, C.; Stillman, B.

    2012-03-07

    The eukaryotic origin recognition complex (ORC) interacts with and remodels origins of DNA replication prior to initiation in S phase. Here, we report a single-particle cryo-EM-derived structure of the supramolecular assembly comprising Saccharomyces cerevisiae ORC, the replication initiation factor Cdc6, and double-stranded ARS1 origin DNA in the presence of ATP{gamma}S. The six subunits of ORC are arranged as Orc1:Orc4:Orc5:Orc2:Orc3, with Orc6 binding to Orc2. Cdc6 binding changes the conformation of ORC, in particular reorienting the Orc1 N-terminal BAH domain. Segmentation of the 3D map of ORC-Cdc6 on DNA and docking with the crystal structure of the homologous archaeal Orc1/Cdc6 protein suggest an origin DNA binding model in which the DNA tracks along the interior surface of the crescent-like ORC. Thus, ORC bends and wraps the DNA. This model is consistent with the observation that binding of a single Cdc6 extends the ORC footprint on origin DNA from both ends.

  1. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C{sub 60} and C{sub 70}

    Energy Technology Data Exchange (ETDEWEB)

    Bhaskaran-Nair, Kiran [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Kowalski, Karol, E-mail: karol.kowalski@pnnl.gov [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O.Box 999, Richland, Washington 99352 (United States); Moreno, Juana; Jarrell, Mark [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Shelton, William A. [Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)

    2014-08-21

    In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for systems ranging from light harvesting polymers and photocatalytic compounds to semiconductors. The development of a Green's function approach based on the coupled cluster (CC) formalism would be a valuable tool for addressing many properties involving many-body interactions along with their associated correlation functions. As a first step in this direction, we have developed an accurate and parallel efficient approach based on the equation of motion-CC technique. To demonstrate the high degree of accuracy and numerical efficiency of our approach we calculate the ionization potential and electron affinity for C{sub 60} and C{sub 70}. Accurate predictions for these molecules are well beyond traditional molecular scale studies. We compare our results with experiments and both quantum Monte Carlo and GW calculations.

  2. Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

    Energy Technology Data Exchange (ETDEWEB)

    Piecuch, Piotr; Li, Wei; Lutz, Jesse J. [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States); Włoch, Marta [Department of Chemistry, Michigan Technological University, Houghton, Michigan 49931 (United States); Gour, Jeffrey R. [Department of Chemistry, Michigan State University, East Lansing, MI 48824, USA and Department of Chemistry, Stanford University, Stanford, California 94305 (United States)

    2015-01-22

    Coupled-cluster (CC) theory has become the de facto standard for high-accuracy molecular calculations, but the widely used CC and equation-of-motion (EOM) CC approaches, such as CCSD(T) and EOMCCSD, have difficulties with capturing stronger electron correlations that characterize multi-reference molecular problems. This presentation demonstrates that many of these difficulties can be addressed by exploiting the completely renormalized (CR) CC and EOMCC approaches, such as CR-CC(2,3), CR-EOMCCSD(T), and CR-EOMCC(2,3), and their local correlation counterparts applicable to systems with hundreds of atoms, and the active-space CC/EOMCC approaches, such as CCSDt and EOMCCSDt, and their extensions to valence systems via the electron-attached and ionized formalisms.

  3. Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functions.

    Science.gov (United States)

    Zhang, Changzhe; Bu, Yuxiang

    2016-09-14

    Diffuse functions have been proved to be especially crucial for the accurate characterization of excess electrons which are usually bound weakly in intermolecular zones far away from the nuclei. To examine the effects of diffuse functions on the nature of the cavity-shaped excess electrons in water cluster surroundings, both the HOMO and LUMO distributions, vertical detachment energies (VDEs) and visible absorption spectra of two selected (H2O)24(-) isomers are investigated in the present work. Two main types of diffuse functions are considered in calculations including the Pople-style atom-centered diffuse functions and the ghost-atom-based floating diffuse functions. It is found that augmentation of atom-centered diffuse functions contributes to a better description of the HOMO (corresponding to the VDE convergence), in agreement with previous studies, but also leads to unreasonable diffuse characters of the LUMO with significant red-shifts in the visible spectra, which is against the conventional point of view that the more the diffuse functions, the better the results. The issue of designing extra floating functions for excess electrons has also been systematically discussed, which indicates that the floating diffuse functions are necessary not only for reducing the computational cost but also for improving both the HOMO and LUMO accuracy. Thus, the basis sets with a combination of partial atom-centered diffuse functions and floating diffuse functions are recommended for a reliable description of the weakly bound electrons. This work presents an efficient way for characterizing the electronic properties of weakly bound electrons accurately by balancing the addition of atom-centered diffuse functions and floating diffuse functions and also by balancing the computational cost and accuracy of the calculated results, and thus is very useful in the relevant calculations of various solvated electron systems and weakly bound anionic systems.

  4. Fragmentation of KrN+ clusters after electron impact ionization II. Long-time dynamics simulations of Kr7+ evolution and the role of initial electronic excitation

    Czech Academy of Sciences Publication Activity Database

    Janeček, Ivan; Stachoň, M.; Gadéa, F. X.; Kalus, R.

    2017-01-01

    Roč. 19, č. 37 (2017), s. 25423-25440 ISSN 1463-9076 R&D Projects: GA MŠk ED2.1.00/03.0082; GA MŠk(CZ) LO1406 Institutional support: RVO:68145535 Keywords : atomic clusters * molecular physics * computer simulations Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 4.123, year: 2016 http://pubs.rsc.org/en/content/articlelanding/2014/cp/c7cp03940a#!divAbstract

  5. Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study

    DEFF Research Database (Denmark)

    Sing, M; Meyer, J; Hoinkis, M

    2007-01-01

    in the topmost surface layer. We find that the tilt angles of the molecules with respect to the one-dimensional axis are essentially the same as in the bulk. Thus, we can rule out surface relaxation as the origin of the renormalized band widths which were inferred from the analysis of photoemission data within...

  6. Correlating Fluorescence and High-Resolution Scanning Electron Microscopy (HRSEM) for the study of GABAA receptor clustering induced by inhibitory synaptic plasticity

    KAUST Repository

    Orlando, Marta; Ravasenga, Tiziana; Petrini, Enrica Maria; Falqui, Andrea; Marotta, Roberto; Barberis, Andrea

    2017-01-01

    Both excitatory and inhibitory synaptic contacts display activity dependent dynamic changes in their efficacy that are globally termed synaptic plasticity. Although the molecular mechanisms underlying glutamatergic synaptic plasticity have been extensively investigated and described, those responsible for inhibitory synaptic plasticity are only beginning to be unveiled. In this framework, the ultrastructural changes of the inhibitory synapses during plasticity have been poorly investigated. Here we combined confocal fluorescence microscopy (CFM) with high resolution scanning electron microscopy (HRSEM) to characterize the fine structural rearrangements of post-synaptic GABAA Receptors (GABAARs) at the nanometric scale during the induction of inhibitory long-term potentiation (iLTP). Additional electron tomography (ET) experiments on immunolabelled hippocampal neurons allowed the visualization of synaptic contacts and confirmed the reorganization of post-synaptic GABAAR clusters in response to chemical iLTP inducing protocol. Altogether, these approaches revealed that, following the induction of inhibitory synaptic potentiation, GABAAR clusters increase in size and number at the post-synaptic membrane with no other major structural changes of the pre- and post-synaptic elements.

  7. Correlating Fluorescence and High-Resolution Scanning Electron Microscopy (HRSEM) for the study of GABAA receptor clustering induced by inhibitory synaptic plasticity

    KAUST Repository

    Orlando, Marta

    2017-10-17

    Both excitatory and inhibitory synaptic contacts display activity dependent dynamic changes in their efficacy that are globally termed synaptic plasticity. Although the molecular mechanisms underlying glutamatergic synaptic plasticity have been extensively investigated and described, those responsible for inhibitory synaptic plasticity are only beginning to be unveiled. In this framework, the ultrastructural changes of the inhibitory synapses during plasticity have been poorly investigated. Here we combined confocal fluorescence microscopy (CFM) with high resolution scanning electron microscopy (HRSEM) to characterize the fine structural rearrangements of post-synaptic GABAA Receptors (GABAARs) at the nanometric scale during the induction of inhibitory long-term potentiation (iLTP). Additional electron tomography (ET) experiments on immunolabelled hippocampal neurons allowed the visualization of synaptic contacts and confirmed the reorganization of post-synaptic GABAAR clusters in response to chemical iLTP inducing protocol. Altogether, these approaches revealed that, following the induction of inhibitory synaptic potentiation, GABAAR clusters increase in size and number at the post-synaptic membrane with no other major structural changes of the pre- and post-synaptic elements.

  8. Application of the finite-field coupled-cluster method to calculate molecular properties relevant to electron electric-dipole-moment searches

    Science.gov (United States)

    Abe, M.; Prasannaa, V. S.; Das, B. P.

    2018-03-01

    Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (e EDM ), in order to explore physics beyond the standard model, requires a synergy of molecular experiment and theory. Recent advances in experiment in this field have motivated us to implement a finite-field coupled-cluster (FFCC) approach. This work has distinct advantages over the theoretical methods that we had used earlier in the analysis of e EDM searches. We used relativistic FFCC to calculate molecular properties of interest to e EDM experiments, that is, the effective electric field (Eeff) and the permanent electric dipole moment (PDM). We theoretically determine these quantities for the alkaline-earth monofluorides (AEMs), the mercury monohalides (Hg X ), and PbF. The latter two systems, as well as BaF from the AEMs, are of interest to e EDM searches. We also report the calculation of the properties using a relativistic finite-field coupled-cluster approach with single, double, and partial triples' excitations, which is considered to be the gold standard of electronic structure calculations. We also present a detailed error estimate, including errors that stem from our choice of basis sets, and higher-order correlation effects.

  9. Correlating Fluorescence and High-Resolution Scanning Electron Microscopy (HRSEM) for the study of GABAA receptor clustering induced by inhibitory synaptic plasticity.

    Science.gov (United States)

    Orlando, Marta; Ravasenga, Tiziana; Petrini, Enrica Maria; Falqui, Andrea; Marotta, Roberto; Barberis, Andrea

    2017-10-23

    Both excitatory and inhibitory synaptic contacts display activity dependent dynamic changes in their efficacy that are globally termed synaptic plasticity. Although the molecular mechanisms underlying glutamatergic synaptic plasticity have been extensively investigated and described, those responsible for inhibitory synaptic plasticity are only beginning to be unveiled. In this framework, the ultrastructural changes of the inhibitory synapses during plasticity have been poorly investigated. Here we combined confocal fluorescence microscopy (CFM) with high resolution scanning electron microscopy (HRSEM) to characterize the fine structural rearrangements of post-synaptic GABA A Receptors (GABA A Rs) at the nanometric scale during the induction of inhibitory long-term potentiation (iLTP). Additional electron tomography (ET) experiments on immunolabelled hippocampal neurons allowed the visualization of synaptic contacts and confirmed the reorganization of post-synaptic GABA A R clusters in response to chemical iLTP inducing protocol. Altogether, these approaches revealed that, following the induction of inhibitory synaptic potentiation, GABA A R clusters increase in size and number at the post-synaptic membrane with no other major structural changes of the pre- and post-synaptic elements.

  10. Origins and Scaling of Hot-Electron Preheat in Ignition-Scale Direct-Drive Inertial Confinement Fusion Experiments.

    Science.gov (United States)

    Rosenberg, M J; Solodov, A A; Myatt, J F; Seka, W; Michel, P; Hohenberger, M; Short, R W; Epstein, R; Regan, S P; Campbell, E M; Chapman, T; Goyon, C; Ralph, J E; Barrios, M A; Moody, J D; Bates, J W

    2018-02-02

    Planar laser-plasma interaction (LPI) experiments at the National Ignition Facility (NIF) have allowed access for the first time to regimes of electron density scale length (∼500 to 700  μm), electron temperature (∼3 to 5 keV), and laser intensity (6 to 16×10^{14}  W/cm^{2}) that are relevant to direct-drive inertial confinement fusion ignition. Unlike in shorter-scale-length plasmas on OMEGA, scattered-light data on the NIF show that the near-quarter-critical LPI physics is dominated by stimulated Raman scattering (SRS) rather than by two-plasmon decay (TPD). This difference in regime is explained based on absolute SRS and TPD threshold considerations. SRS sidescatter tangential to density contours and other SRS mechanisms are observed. The fraction of laser energy converted to hot electrons is ∼0.7% to 2.9%, consistent with observed levels of SRS. The intensity threshold for hot-electron production is assessed, and the use of a Si ablator slightly increases this threshold from ∼4×10^{14} to ∼6×10^{14}  W/cm^{2}. These results have significant implications for mitigation of LPI hot-electron preheat in direct-drive ignition designs.

  11. Origins and Scaling of Hot-Electron Preheat in Ignition-Scale Direct-Drive Inertial Confinement Fusion Experiments

    Science.gov (United States)

    Rosenberg, M. J.; Solodov, A. A.; Myatt, J. F.; Seka, W.; Michel, P.; Hohenberger, M.; Short, R. W.; Epstein, R.; Regan, S. P.; Campbell, E. M.; Chapman, T.; Goyon, C.; Ralph, J. E.; Barrios, M. A.; Moody, J. D.; Bates, J. W.

    2018-01-01

    Planar laser-plasma interaction (LPI) experiments at the National Ignition Facility (NIF) have allowed access for the first time to regimes of electron density scale length (˜500 to 700 μ m ), electron temperature (˜3 to 5 keV), and laser intensity (6 to 16 ×1014 W /cm2 ) that are relevant to direct-drive inertial confinement fusion ignition. Unlike in shorter-scale-length plasmas on OMEGA, scattered-light data on the NIF show that the near-quarter-critical LPI physics is dominated by stimulated Raman scattering (SRS) rather than by two-plasmon decay (TPD). This difference in regime is explained based on absolute SRS and TPD threshold considerations. SRS sidescatter tangential to density contours and other SRS mechanisms are observed. The fraction of laser energy converted to hot electrons is ˜0.7 % to 2.9%, consistent with observed levels of SRS. The intensity threshold for hot-electron production is assessed, and the use of a Si ablator slightly increases this threshold from ˜4×10 14 to ˜6 ×1014 W /cm2 . These results have significant implications for mitigation of LPI hot-electron preheat in direct-drive ignition designs.

  12. 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

  13. Fragmentation dynamics of size selected pyrrole clusters prepared by electron impact ionization: Forming a solvated dimer ion core

    Czech Academy of Sciences Publication Activity Database

    Profant, V.; Poterya, Viktoriya; Fárník, Michal; Slavíček, P.; Buck, U.

    2007-01-01

    Roč. 111, č. 49 (2007), s. 12477-12486 ISSN 1089-5639 R&D Projects: GA AV ČR KAN400400651; GA ČR GA203/06/1290 Grant - others:GA ČR GP203/07/P449; University Grant(CZ) 8113-10/257852 Institutional research plan: CEZ:AV0Z40400503 Source of funding: V - iné verejné zdroje Keywords : pyrrole cluster s * structure * dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.918, year: 2007

  14. Structure of Dihydroorotate Dehydrogenase B: Electron Transfer between Two Flavin Groups Bridged by an Iron-Sulphur Cluster

    DEFF Research Database (Denmark)

    Rowland, Poul; Nørager, Sofie; Jensen, Kaj Frank

    2000-01-01

    BACKGROUND: The fourth step and only redox reaction in pyrimidine de novo biosynthesis is catalyzed by the flavoprotein dihydroorotate dehydrogenase (DHOD). Based on their sequences, DHODs are grouped into two major families. Lactococcus lactis is one of the few organisms with two DHODs, A and B....... RESULTS: Crystal structures have been determined for DHODB and its product complex. The DHODB heterotetramer is composed of two closely interacting PyrDB-PyrK dimers with the [2Fe-2S] cluster in their interface centered between the FMN and FAD groups. Conformational changes are observed between...

  15. Modeling electronic defects in La2CuO4 and LiCl using embedded quantum cluster methodology

    International Nuclear Information System (INIS)

    Grimes, R.W.; Shluger, A.L.; Baetzold, R.; Catlow, C.R.A.

    1991-01-01

    By exploiting recent developments in computer simulation methods the authors modeled the behavior of hole states in La 2 CuO 4 and excited state defects such as the exciton in LiCl. The authors methodology employs a Hartree-Fock cluster embedded in a classical surround. Although the method is discussed with respect to the hole and exciton defects in particular, the scope of the talk includes other material problems currently being investigated by this method. Thus, the types of problems for which the method are appropriate are illustrated and the present limitations are discussed

  16. Original Research Original Research

    African Journals Online (AJOL)

    RAGHAVENDRA

    To this effect, two basic research with these research ... In this area, Ho conducted a research on a topic “Effectiveness o .... questioning, making a list, clustering, preparing a scratch .... three data collection instruments by using quantitative and.

  17. Density functional theory study on the structures, electronic and magnetic properties of the MFe3n‑1O4n (n = 1–3) (M=Mn, Co and Ni) clusters

    Science.gov (United States)

    Li, Zhi; Zhao, Zhen; Wang, Qi; Yin, Xi-tao

    2018-04-01

    The structures, electronic and magnetic properties of the MFe3n‑1O4n (n = 1–3) (M=Mn, Co and Ni) clusters are obtained by using the GGA-PBE functional. The results found that the CoFe3n‑1O4n (n = 1–3) clusters are more stable than the corresponding NiFe3n‑1O4n and MnFe3n‑1O4n clusters. The NiFe2O4, MnFe5O8 and CoFe5O8 clusters have higher kinetic stability than their neighbors. The average magnetic moments of MFe3n‑1O4n (n = 1–3) (M=Mn, Co and Ni) clusters are successively: NiFe3n‑1O4n > CoFe3n‑1O4n > MnFe3n‑1O4n. For NiFe3n‑1O4n and CoFe3n‑1O4n clusters, the average magnetic moments are decreased with the cluster size increasing while for MnFe3n‑1O4n, the opposite situation is occur. The difference of 3d orbital electrons of M (M=Mn, Co and Ni) atoms influence the magnetic properties of MFe3n‑1O4n clusters.

  18. Investigation of the electronic structure of the BiSBr and BiSeBr clusters by density functional method

    International Nuclear Information System (INIS)

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

    2008-01-01

    The energy levels of valence bands (VB) of the BiSBr and BiSeBr crystals have been calculated for investigation of the photoelectron emission spectra of BiSBr, BiSeBr and BiSI crystals. The molecular model of this crystal has been used for the calculation of VB by the Density Functional Theory (DFT) method. The molecular cluster, consisting of 20 molecules of BiSBr, BiSeBr, has been used for calculations of averaged total density of states, including atom vibrations. The spectra of the averaged total density of states from VB of BiSBr and BiSeBr clusters have been compared with the experimental photoelectron emission spectra from VB of BiSI crystals. The results clarify that the atomic vibrations in A 5 B 6 C 7 type crystals with chain structure create a smoother appearance of the averaged total density of state spectrum and the experimental X-ray photoemission spectra (XPS)

  19. Polyoxovanadate-alkoxide clusters as multi-electron charge carriers for symmetric non-aqueous redox flow batteries.

    Science.gov (United States)

    VanGelder, L E; Kosswattaarachchi, A M; Forrestel, P L; Cook, T R; Matson, E M

    2018-02-14

    Non-aqueous redox flow batteries have emerged as promising systems for large-capacity, reversible energy storage, capable of meeting the variable demands of the electrical grid. Here, we investigate the potential for a series of Lindqvist polyoxovanadate-alkoxide (POV-alkoxide) clusters, [V 6 O 7 (OR) 12 ] (R = CH 3 , C 2 H 5 ), to serve as the electroactive species for a symmetric, non-aqueous redox flow battery. We demonstrate that the physical and electrochemical properties of these POV-alkoxides make them suitable for applications in redox flow batteries, as well as the ability for ligand modification at the bridging alkoxide moieties to yield significant improvements in cluster stability during charge-discharge cycling. Indeed, the metal-oxide core remains intact upon deep charge-discharge cycling, enabling extremely high coulombic efficiencies (∼97%) with minimal overpotential losses (∼0.3 V). Furthermore, the bulky POV-alkoxide demonstrates significant resistance to deleterious crossover, which will lead to improved lifetime and efficiency in a redox flow battery.

  20. An Electronic Adherence Measurement Intervention to Reduce Clinical Inertia in the Treatment of Uncontrolled Hypertension: The MATCH Cluster Randomized Clinical Trial.

    Science.gov (United States)

    Kronish, Ian M; Moise, Nathalie; McGinn, Thomas; Quan, Yan; Chaplin, William; Gallagher, Benjamin D; Davidson, Karina W

    2016-11-01

    To appropriately manage uncontrolled hypertension, clinicians must decide whether blood pressure (BP) is above goal due to a need for additional medication or to medication nonadherence. Yet, clinicians are poor judges of adherence, and uncertainty about adherence may promote inertia with respect to medication modification. We aimed to determine the effect of sharing electronically-measured adherence data with clinicians on the management of uncontrolled hypertension. This was a cluster randomized trial. Twenty-four primary care providers (12 intervention, 12 usual care; cluster units) and 100 patients with uncontrolled hypertension (65 intervention, 35 usual care) were included in the study. At one visit per patient, clinicians in the intervention group received a report summarizing electronically measured adherence to the BP regimen and recommended clinical actions. Clinicians in the control group did not receive a report. The primary outcome was the proportion of visits with appropriate clinical management (i.e., treatment intensification among adherent patients and adherence counseling among nonadherent patients). Secondary outcomes included patient-rated quality of care and communication during the visit. The proportion of visits with appropriate clinical management was higher in the intervention group than the control group (45 out of 65; 69 %) versus (12 out of 35; 34 %; p = 0.001). A higher proportion of adherent patients in the intervention group had their regimen intensified (p = 0.01), and a higher proportion of nonadherent patients in the intervention group received adherence counseling (p = 0.005). Patients in the intervention group were more likely to give their clinician high ratings on quality of care (p = 0.05), and on measures of patient-centered (p = 0.001) and collaborative communication (p = 0.02). Providing clinicians with electronically-measured antihypertensive adherence reports reduces inertia in the management of

  1. Electronic-structure origin of the anisotropic thermopower of nanolaminated Ti3SiC2 determined by polarized x-ray spectroscopy and Seebeck measurements

    DEFF Research Database (Denmark)

    Magnuson, Martin; Mattesini, Maurizio; Van Nong, Ngo

    2012-01-01

    Nanolaminated materials exhibit characteristic magnetic, mechanical, and thermoelectric properties, with large contemporary scientific and technological interest. Here we report on the anisotropic Seebeck coefficient in nanolaminated Ti3SiC2 single-crystal thin films and trace the origin to aniso......Nanolaminated materials exhibit characteristic magnetic, mechanical, and thermoelectric properties, with large contemporary scientific and technological interest. Here we report on the anisotropic Seebeck coefficient in nanolaminated Ti3SiC2 single-crystal thin films and trace the origin...... value of 4–6 μV/K. Employing a combination of polarized angle-dependent x-ray spectroscopy and density functional theory we directly show electronic structure anisotropy in inherently nanolaminated Ti3SiC2 single-crystal thin films as a model system. The density of Ti 3d and C 2p states at the Fermi...... level in the basal ab plane is about 40% higher than along the c axis. The Seebeck coefficient is related to electron and hole-like bands close to the Fermi level, but in contrast to ground state density functional theory modeling, the electronic structure is also influenced by phonons that need...

  2. Theoretical perspective on structural, electronic and magnetic properties of 3d metal tetraoxide clusters embedded into single and di-vacancy graphene

    Energy Technology Data Exchange (ETDEWEB)

    Rafique, Muhammad [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China); Mehran University of Engineering and Technology, S.Z.A.B, Campus Khairpur Mir' s, Sindh (Pakistan); Shuai, Yong, E-mail: shuaiyong@hit.edu.cn [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China); Tan, He-Ping; Muhammad, Hassan [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China)

    2017-06-30

    Highlights: • First-principles calculations are performed for TMO{sub 4} cluster-doped SV and DV monolayer graphene structures. • Ferromagnetism coupling behavior between TM atoms and neighboring C and O atoms was observed for all structural models. • The direction of charge transfer is always from graphene layer to TMO{sub 4} clusters. • CrO{sub 4} and MnO{sub 4} doped SV graphene systems display dilute magnetic semiconductor (DMS) behavior in their spin down channel. • CoO{sub 4}, CrO{sub 4}, FeO{sub 4} and MnO{sub 4} doped DV graphene systems exhibit DMS behavior in their spin up channel. - Abstract: Structural, electronic and magnetic properties of 3d transition metal tetraoxide TMO{sub 4} superhalogen clusters doped single vacancy (SV) and divacancy (DV) monolayer graphene have been studied using first-principles calculations. We found that in both cases of TMO{sub 4} cluster substitution, all the impurity atoms are tightly bonded with graphene, having significant formation energy and large charge transfer occurs from graphene to TMO{sub 4} clusters. CrO{sub 4} and MnO{sub 4} substituted SV graphene structures exhibit dilute magnetic semiconductor behavior in their spin down channel with 2.15 μ{sub B} and 3.51 μ{sub B} magnetic moment, respectively. However, CoO{sub 4}, FeO{sub 4}, TiO{sub 4} and NiO{sub 4} substitution into SV graphene, leads to Fermi level shifting to conduction band, thereby causing the Dirac cone to move into valence band and a band gap appears at high symmetric K-point. Interestingly, CoO{sub 4}, CrO{sub 4}, FeO{sub 4} and MnO{sub 4} substituted DV graphene structures exhibit dilute magnetic semiconductor behavior in their spin up channel with 1.74 μ{sub B}, 3.27 μ{sub B}, 3.09 μ{sub B} and 1.99 μ{sub B} magnetic moment, respectively. Detailed analysis of density of states (DOS) plots show that d orbitals of 3d TM atoms should be responsible for inducing magnetic moments in graphene. We believe that our results are

  3. Histochemical, light and electron microscopic study of polonium-210 induced peripheral tumours in hamster lungs -evidence implicating the Clara Cell as the cell of origin

    International Nuclear Information System (INIS)

    Kennedy, A.R.; McGandy, R.B.; Little, J.B.

    1977-01-01

    Peripheral lung tumors induced in Syrian golden hamsters by intratracheally administered polonium-210 ( 210 Po) are similar to the peripheral lung tumours induced in many species by a variety of carcinogens. In addition, they show many of the histopathological features observed in human bronchiolar-alveolar carcinomas. Serial sacrifice studies of hamsters exposed to multiple instillations of 210 Po have been carried our to identify the cell of origin of these tumors. By means of thin, plastic (glycol methacrylate) sections, electron microscopy, and histochemistry, it is concluded that the bronchiolar Clara cell is the probable cell of origin, and that this view is generally compatible with many of the reported cytological characteristics of the human tumor. (author)

  4. The electromagnetic radiation fields of a relativistic electron avalanche with special attention to the origin of narrow bipolar pulses

    Science.gov (United States)

    Cooray, G. V.; Cooray, G. K.

    2011-12-01

    Gurevich et al. [1] postulated that the source of narrow bipolar pulses, a class of high energy pulses that occur during thunderstorms, could be a runaway electron avalanche driven by the intense electric fields of a thunderstorm. Recently, Watson and Marshall [2] used the modified transmission line model to test the mechanism of the source of narrow bipolar pulses. In a recent paper, Cooray and Cooray [3] demonstrated that the electromagnetic fields of accelerating charges could be used to evaluate the electromagnetic fields from electrical discharges if the temporal and spatial variation of the charges in the discharge is known. In the present study, those equations were utilized to evaluate the electromagnetic fields generated by a relativistic electron avalanche. In the analysis it is assumed that all the electrons in the avalanche are moving with the same speed. In other words, the growth or the decay of the number of electrons takes place only at the head of the avalanche. It is shown that the radiation is emanating only from the head of the avalanche where electrons are being accelerated. It is also shown that an analytical expression for the radiation field of the avalanche at any distance can be written directly in terms of the e-folding length of the avalanche. This makes it possible to extract directly the spatial variation of the e-folding length of the avalanche from the measured radiation fields. In the study this model avalanche was used to investigate whether it can be used to describe the measured electromagnetic fields of narrow bipolar pulses. The results obtained are in reasonable agreement with the two station data of Eack [4] for speeds of propagation around (2 - 2.5) x 10^8 m/s and when the propagation effects on the electric fields measured at the distant station is taken into account. [1] Gurevich et al. (2004), Phys. Lett. A., 329, pp. 348 -361. [2] Watson, S. S. and T. C. Marshall (2007), Geophys. Res. Lett., Vol. 34, L04816, doi: 10

  5. Macrocluster desorption effect caused by single MCI: charges of gold clusters (2-20 nm) desorbed due to electronic processes induced by fission fragment bombardment in nanodispersed gold targets

    International Nuclear Information System (INIS)

    Baranov, I.; Jarmiychuk, S.; Kirillov, S.; Novikov, A.; Obnorskii, V.; Pchelintsev, A.; Wien, K.; Reimann, C.

    1999-01-01

    In this work the charge state of the negatively charged gold nanocluster ions (2-20 nm) that were desorbed from nanodispersed gold islet targets by 252 Cf fission fragments via electronic processes is studied. Mean cluster charge was calculated as a ratio of mean cluster mass to mean mass-to-charge ratio . Cluster masses were measured by means of a collector technique employing transmission electron microscopy and scanning force microscopy, while m/q was measured by means of a tandem TOF-spectrometer. It is shown that the nanocluster ions are mostly multiply charged (2-16e) and the charge increases non-linearly with the cluster size. The results are discussed

  6. Improving Care for Patients With or at Risk for Chronic Kidney Disease Using Electronic Medical Record Interventions: A Pragmatic Cluster-Randomized Trial Protocol

    Science.gov (United States)

    Nash, Danielle M.; Ivers, Noah M.; Young, Jacqueline; Jaakkimainen, R. Liisa; Garg, Amit X.; Tu, Karen

    2017-01-01

    Background: Many patients with or at risk for chronic kidney disease (CKD) in the primary care setting are not receiving recommended care. Objective: The objective of this study is to determine whether a multifaceted, low-cost intervention compared with usual care improves the care of patients with or at risk for CKD in the primary care setting. Design: A pragmatic cluster-randomized trial, with an embedded qualitative process evaluation, will be conducted. Setting: The study population comes from the Electronic Medical Record Administrative data Linked Database®, which includes clinical data for more than 140 000 rostered adults cared for by 194 family physicians in 34 clinics across Ontario, Canada. The 34 primary care clinics will be randomized to the intervention or control group. Intervention: The intervention group will receive resources from the “CKD toolkit” to help improve care including practice audit and feedback, printed educational materials for physicians and patients, electronic decision support and reminders, and implementation support. Measurements: Patients with or at risk for CKD within participating clinics will be identified using laboratory data in the electronic medical records. Outcomes will be assessed after dissemination of the CKD tools and after 2 rounds of feedback on performance on quality indicators have been sent to the physicians using information from the electronic medical records. The primary outcome is the proportion of patients aged 50 to 80 years with nondialysis-dependent CKD who are on a statin. Secondary outcomes include process of care measures such as screening tests, CKD recognition, monitoring tests, angiotensin-converting enzyme inhibitor or angiotensin receptor blocker prescriptions, blood pressure targets met, and nephrologist referral. Hierarchical analytic modeling will be performed to account for clustering. Semistructured interviews will be conducted with a random purposeful sample of physicians in the

  7. Radial evolution of nonthermal electron populations in the low-latitude solar wind: Helios, Cluster, and Ulysses Observations

    Czech Academy of Sciences Publication Activity Database

    Štverák, Štěpán; Maksimovic, M.; Trávníček, Pavel M.; Marsch, E.; Fazakerley, A. N.; Scime, E. E.

    2009-01-01

    Roč. 114, - (2009), A05104/1-A05104/15 ISSN 0148-0227 Institutional research plan: CEZ:AV0Z30420517; CEZ:AV0Z10030501 Keywords : solar wind * radial evolution * non- thermal electron properties Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 3.082, year: 2009

  8. Electronic structure, optical spectra and contact terms of the CoF64- cluster in LiF

    International Nuclear Information System (INIS)

    Albuquerque, E.L.; Maffeo, B.; Brandi, H.S.; Siqueira, M.L. de

    1975-01-01

    The electronic structure, the optical absorption bands and the magnetic hyperfine contact terms have been calculated for CoF 6 4- in LiF using the Multiple Scattering Xα Method. The results obtained are compared with experiment and once more indicated that this scheme is convenient to treat such complex problems

  9. Design of a cluster-randomized trial of electronic health record-based tools to address overweight and obesity in primary care.

    Science.gov (United States)

    Baer, Heather J; Wee, Christina C; DeVito, Katerina; Orav, E John; Frolkis, Joseph P; Williams, Deborah H; Wright, Adam; Bates, David W

    2015-08-01

    Primary care providers often fail to identify patients who are overweight or obese or discuss weight management with them. Electronic health record-based tools may help providers with the assessment and management of overweight and obesity. We describe the design of a trial to examine the effectiveness of electronic health record-based tools for the assessment and management of overweight and obesity among adult primary care patients, as well as the challenges we encountered. We developed several new features within the electronic health record used by primary care practices affiliated with Brigham and Women's Hospital in Boston, MA. These features included (1) reminders to measure height and weight, (2) an alert asking providers to add overweight or obesity to the problem list, (3) reminders with tailored management recommendations, and (4) a Weight Management screen. We then conducted a pragmatic, cluster-randomized controlled trial in 12 primary care practices. We randomized 23 clinical teams ("clinics") within the practices to the intervention group (n = 11) or the control group (n = 12). The new features were activated only for clinics in the intervention group. The intervention was implemented in two phases: the height and weight reminders went live on 15 December 2011 (Phase 1), and all of the other features went live on 11 June 2012 (Phase 2). Study enrollment went from December 2011 through December 2012, and follow-up ended in December 2013. The primary outcomes were 6-month and 12-month weight change among adult patients with body mass index ≥25 who had a visit at one of the primary care clinics during Phase 2. Secondary outcome measures included the proportion of patients with a recorded body mass index in the electronic health record, the proportion of patients with body mass index ≥25 who had a diagnosis of overweight or obesity on the electronic health record problem list, and the proportion of patients with body mass index ≥25 who had

  10. Frequency-domain cascading microwave superconducting quantum interference device multiplexers; beyond limitations originating from room-temperature electronics

    Science.gov (United States)

    Kohjiro, Satoshi; Hirayama, Fuminori

    2018-07-01

    A novel approach, frequency-domain cascading microwave multiplexers (MW-Mux), has been proposed and its basic operation has been demonstrated to increase the number of pixels multiplexed in a readout line U of MW-Mux for superconducting detector arrays. This method is an alternative to the challenging development of wideband, large power, and spurious-free room-temperature (300 K) electronics. The readout system for U pixels consists of four main parts: (1) multiplexer chips connected in series those contain U superconducting resonators in total. (2) A cryogenic high-electron-mobility transistor amplifier (HEMT). (3) A 300 K microwave frequency comb generator based on N(≡U/M) parallel units of digital-to-analog converters (DAC). (4) N parallel units of 300 K analog-to-digital converters (ADC). Here, M is the number of tones each DAC produces and each ADC handles. The output signal of U detectors multiplexed at the cryogenic stage is transmitted through a cable to the room temperature and divided into N processors where each handles M pixels. Due to the reduction factor of 1/N, U is not anymore dominated by the 300 K electronics but can be increased up to the potential value determined by either the bandwidth or the spurious-free power of the HEMT. Based on experimental results on the prototype system with N = 2 and M = 3, neither excess inter-pixel crosstalk nor excess noise has been observed in comparison with conventional MW-Mux. This indicates that the frequency-domain cascading MW-Mux provides the full (100%) usage of the HEMT band by assigning N 300 K bands on the frequency axis without inter-band gaps.

  11. Electronic-structure origin of the glass-forming ability and magnetic properties in Fe–RE–B–Nb bulk metallic glasses

    International Nuclear Information System (INIS)

    Li, J.W.; Estévez, D.; Jiang, K.M.; Yang, W.M.; Man, Q.K.; Chang, C.T.; Wang, X.M.

    2014-01-01

    Highlights: • Relation between GFA and electronic structure of RE doped BMGs is investigated. • Tm enhances RE–B bonds and decreases the density of states near the Fermi level. • Magnetic properties of the alloys are related to the electronic structure of RE. - Abstract: (Fe 0.71 RE 0.05 B 0.24 ) 96 Nb 4 (RE = Gd, Tb, Ho, Er, Tm) bulk metallic glasses (BMGs) were found exhibiting excellent glass-forming ability (GFA) with critical diameters ranging from 3.5 to 6.5 mm, and high compressive fracture strength larger than 4300 MPa. Moreover, they displayed good soft-magnetic properties with saturation magnetic flux density of 0.71–0.87 T, coercive force of 1.23–39.76 A/m and effective permeability of 1500–12,740 at 1 kHz. X-ray photoelectron spectroscopy was performed to clarify the origin of the excellent GFA from the viewpoint of electronic structure. It was found that the Tm doped alloy displayed unique electronic structure including the deepest core-level binding energy, the most numerous RE–B bonds and the minimum density of states near the Fermi level, making this alloy the best glass former. The various trends noticed in the magnetic properties were ascribed mainly to the differences in the magnetic anisotropy and magnetic moment of RE elements

  12. Interplay between electron-phonon and electron-electron interactions

    International Nuclear Information System (INIS)

    Roesch, O.; Gunnarsson, O.; Han, J.E.; Crespi, V.H.

    2005-01-01

    We discuss the interplay between electron-electron and electron-phonon interactions for alkali-doped fullerides and high temperature superconductors. Due to the similarity of the electron and phonon energy scales, retardation effects are small for fullerides. This raises questions about the origin of superconductivity, since retardation effects are believed to be crucial for reducing effects of the Coulomb repulsion in conventional superconductors. We demonstrate that by treating the electron-electron and electron-phonon interactions on an equal footing, superconductivity can be understood in terms of a local pairing. The Jahn-Teller character of the important phonons in fullerides plays a crucial role for this result. To describe effects of phonons in cuprates, we derive a t-J model with phonons from the three-band model. Using exact diagonalization for small clusters, we find that the anomalous softening of the half-breathing phonon as well as its doping dependence can be explained. By comparing the solution of the t-J model with the Hartree-Fock approximation for the three-band model, we address results obtained in the local-density approximation for cuprates. We find that genuine many-body results, due to the interplay between the electron-electron and electron-phonon interactions, play an important role for the the results in the t-J model. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  13. Electronic and geometric structures of Ge{sub n}{sup -} and Ge{sub n}{sup +} (n=5-10) clusters in comparison with corresponding Si{sub n} ions

    Energy Technology Data Exchange (ETDEWEB)

    Li Baoxing; Cao Peilin; Song Bin; Ye Zhezhen

    2003-02-10

    Using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have studied the geometric and electronic structures of ionic Ge{sub 5-10} clusters. Our calculations show that the ground state structures of some Ge cluster ions are different from those of their corresponding neutral Ge clusters. Furthermore, the positive Ge ions have more severe structural distortion than the negative Ge ions due to Jahn-Teller distortion. In addition, there are differences between the ground state structures of Ge ions and Si ions, although most of the Ge ions have similar geometrical configurations to their corresponding Si ions.

  14. Characterization of hidden defects of an original XVI century painting on wood by Electronic Speckle Pattern Interferometry (Electronic Speckle Pattern Interferometry survey on a wooden painting)

    International Nuclear Information System (INIS)

    Arena, G.

    2015-01-01

    Electronic Speckle Pattern Interferometry, a non-contact and nondestructive optical diagnostic technique, was employed for evaluating the conservation state of a XVI century painting on wood. The whole structure alterations, induced by the laboratory temperature and relative humidity variations, were evaluated. Long-term analysis, by sequential recording and subsequent off-line processing of the fringes progression, was carried out. Local flaws and hidden detachments of pictorial layers from the support, which could not be recognized by traditional art-restorer survey methods, were also easily revealed. In such a case, a simple measurement approach was utilized, with the aim to get a user-friendly method for art conservators. The results demonstrate that the interferometry method can largely improve the traditional art conservation survey techniques.

  15. Van Allen Probes, THEMIS, GOES, and Cluster observations of EMIC waves, ULF pulsations, and an electron flux dropout

    Czech Academy of Sciences Publication Activity Database

    Sigsbee, K.; Kletzing, C. A.; Smith, C. W.; MacDowall, R.; Spence, H.; Reeves, G.; Blake, J. B.; Baker, D. N.; Green, J. C.; Singer, H. J.; Carr, C.; Santolík, Ondřej

    2016-01-01

    Roč. 121, č. 3 (2016), s. 1990-2008 ISSN 2169-9380 Grant - others:AV ČR(CZ) AP1401 Program:Akademická prémie - Praemium Academiae Institutional support: RVO:68378289 Keywords : EMIC waves * ULF pulsations * electron flux dropouts * Dst effect * magnetopause shadowing * Van Allen Probes Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 2.733, year: 2016 http://onlinelibrary.wiley.com/doi/10.1002/2014JA020877/full

  16. Electronic Structure and Bonding Situation in M2O2 (M=Be,Mg,Ca) Rhombic Clusters.

    Czech Academy of Sciences Publication Activity Database

    Li, W.-L.; Lu, J.-B.; Zhao, L.; Ponec, Robert; Cooper, D.L.; Li, J.; Frenking, G.

    Roč. 122, č. 10 ( 2018 ), s. 2816-2822 ISSN 1089-5639 Grant - others:NNSFCH(CN) 21590792; NNSFCH(CN) 21433005; NNSFCH(CN) 21703099; JPY NSF(CN) BK20170964; NTU(CN) 39837123 Institutional support: RVO:67985858 Keywords : electronic structures * M2O2n clustery * theoretical isnights Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 2.847, year: 2016

  17. Electron microscope study of vacancy clusters produced by quenching in magnesium; Etude par microscopie electronique des amas de lacunes crees par trempe dans le magnesium

    Energy Technology Data Exchange (ETDEWEB)

    Levy, V; Espinasse, J; Mairy, C; Hillairet, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1969-07-01

    Vacancy clustering in quenched magnesium has been studied by transmission electron microscopy. The nature of the vacancy loops observed, seems to depend essentially on the impurity content of the metal; this effect can be attributed to a variation of the stacking fault energy of magnesium due to impurities. (authors) [French] On a etudie par microscopie electronique en transmission les defauts crees par trempe dans le magnesium. Un effet considerable des impuretes du metal sur la nature des boucles obtenues par condensation de lacunes a ete mis en evidence; cet effet semble s'expliquer de facon satisfaisante par un abaissement de l'energie de faute d'empilement du magnesium du aux impuretes. (auteur)

  18. A transmission electron microscopy and X-ray photoelectron spectroscopy study of annealing induced γ-phase nucleation, clustering, and interfacial dynamics in reactively sputtered amorphous alumina thin films

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, A. K. Nanda, E-mail: aknk27@yahoo.com; Subramanian, B. [ECMS Division, Central Electro Chemical Research Institute, Karaikudi (India); Prasanna, S. [Department of Physics, PSG College of Technology, Coimbatore (India); Jayakumar, S. [Department of Physics, PSG Institute of Technology and Applied Research, Coimbatore (India); Rao, G. Mohan [Department of Instrumentation, Indian Institute of Science, Bangalore (India)

    2015-03-28

    Pure α-Al{sub 2}O{sub 3} exhibits a very high degree of thermodynamical stability among all metal oxides and forms an inert oxide scale in a range of structural alloys at high temperatures. We report that amorphous Al{sub 2}O{sub 3} thin films sputter deposited over crystalline Si instead show a surprisingly active interface. On annealing, crystallization begins with nuclei of a phase closely resembling γ-Alumina forming almost randomly in an amorphous matrix, and with increasing frequency near the substrate/film interface. This nucleation is marked by the signature appearance of sharp (400) and (440) reflections and the formation of a diffuse diffraction halo with an outer maximal radius of ≈0.23 nm enveloping the direct beam. The microstructure then evolves by a cluster-coalescence growth mechanism suggestive of swift nucleation and sluggish diffusional kinetics, while locally the Al ions redistribute slowly from chemisorbed and tetrahedral sites to higher anion coordinated sites. Chemical state plots constructed from XPS data and simple calculations of the diffraction patterns from hypothetically distorted lattices suggest that the true origins of the diffuse diffraction halo are probably related to a complex change in the electronic structure spurred by the a-γ transformation rather than pure structural disorder. Concurrent to crystallization within the film, a substantially thick interfacial reaction zone also builds up at the film/substrate interface with the excess Al acting as a cationic source.

  19. A transmission electron microscopy and X-ray photoelectron spectroscopy study of annealing induced γ-phase nucleation, clustering, and interfacial dynamics in reactively sputtered amorphous alumina thin films

    Science.gov (United States)

    Kumar, A. K. Nanda; Prasanna, S.; Subramanian, B.; Jayakumar, S.; Rao, G. Mohan

    2015-03-01

    Pure α-Al2O3 exhibits a very high degree of thermodynamical stability among all metal oxides and forms an inert oxide scale in a range of structural alloys at high temperatures. We report that amorphous Al2O3 thin films sputter deposited over crystalline Si instead show a surprisingly active interface. On annealing, crystallization begins with nuclei of a phase closely resembling γ-Alumina forming almost randomly in an amorphous matrix, and with increasing frequency near the substrate/film interface. This nucleation is marked by the signature appearance of sharp (400) and (440) reflections and the formation of a diffuse diffraction halo with an outer maximal radius of ≈0.23 nm enveloping the direct beam. The microstructure then evolves by a cluster-coalescence growth mechanism suggestive of swift nucleation and sluggish diffusional kinetics, while locally the Al ions redistribute slowly from chemisorbed and tetrahedral sites to higher anion coordinated sites. Chemical state plots constructed from XPS data and simple calculations of the diffraction patterns from hypothetically distorted lattices suggest that the true origins of the diffuse diffraction halo are probably related to a complex change in the electronic structure spurred by the a-γ transformation rather than pure structural disorder. Concurrent to crystallization within the film, a substantially thick interfacial reaction zone also builds up at the film/substrate interface with the excess Al acting as a cationic source.

  20. A transmission electron microscopy and X-ray photoelectron spectroscopy study of annealing induced γ-phase nucleation, clustering, and interfacial dynamics in reactively sputtered amorphous alumina thin films

    International Nuclear Information System (INIS)

    Kumar, A. K. Nanda; Subramanian, B.; Prasanna, S.; Jayakumar, S.; Rao, G. Mohan

    2015-01-01

    Pure α-Al 2 O 3 exhibits a very high degree of thermodynamical stability among all metal oxides and forms an inert oxide scale in a range of structural alloys at high temperatures. We report that amorphous Al 2 O 3 thin films sputter deposited over crystalline Si instead show a surprisingly active interface. On annealing, crystallization begins with nuclei of a phase closely resembling γ-Alumina forming almost randomly in an amorphous matrix, and with increasing frequency near the substrate/film interface. This nucleation is marked by the signature appearance of sharp (400) and (440) reflections and the formation of a diffuse diffraction halo with an outer maximal radius of ≈0.23 nm enveloping the direct beam. The microstructure then evolves by a cluster-coalescence growth mechanism suggestive of swift nucleation and sluggish diffusional kinetics, while locally the Al ions redistribute slowly from chemisorbed and tetrahedral sites to higher anion coordinated sites. Chemical state plots constructed from XPS data and simple calculations of the diffraction patterns from hypothetically distorted lattices suggest that the true origins of the diffuse diffraction halo are probably related to a complex change in the electronic structure spurred by the a-γ transformation rather than pure structural disorder. Concurrent to crystallization within the film, a substantially thick interfacial reaction zone also builds up at the film/substrate interface with the excess Al acting as a cationic source

  1. Control of cluster ion sizes for efficient injection heating

    International Nuclear Information System (INIS)

    Enjoji, Hiroshi; Be, S.H.; Yano, Katsuki; Okamoto, Kosuke

    1976-01-01

    For heating of plasmas by injection of hydrogen cluster ions, the specific size (N/Z) approximately 10 2 molecules/charge is believed to be most desirable. A fundamental research to develop a practical method for tailoring large cluster ions into small suitable sizes has been carried out by using nitrogen cluster ions of the initial mean specific size (N/Z) 0 approximately 10 5 . The beam of neutral large clusters of total intensity 20 mAsub(eq) was led to an ionizer and then the large cluster ions are accelerated to 8.9 keV before entering the divider which disintegrates them into small fragments by multiple ionization. The mean specific size of disintegrated cluster ions (N/Z)' becomes smaller with increase in ionizing electron current of the divider. (N/Z)' becomes 10 3 approximately 10 4 at an electron current of 140 mA and an accelerating voltage of 680 V of the divider with its efficiency of 20 approximately 60%. Thus, the original large cluster ions are divided into small fragments of which the mean specific size is 1/20 approximately 1/100 of the initial value without much decrease in total intensity of the cluster ion beam

  2. The origin of the Crab Nebula and the electron capture supernova in 8-10 M solar mass stars

    Science.gov (United States)

    Nomoto, K.

    1981-01-01

    The chemical composition of the Crab Nebula is compared with several presupernova models. The small carbon and oxygen abundances in the helium-rich nebula are consistent with only the presupernova model of the star whose main sequence mass was MMS approximately 8-9.5 M. More massive stars contain too much carbon in the helium layer and smaller mass stars do not leave neutron stars. The progenitor star of the Crab Nebula lost appreciable part of the hydrogen-rich envelope before the hydrogen-rich and helium layers were mixed by convection. Finally it exploded as the electron capture supernova; the O+Ne+Mg core collapsed to form a neutron star and only the extended helium-rich envelope was ejected by the weak shock wave.

  3. Origin of enhanced vibrational excitation in N2 by electron impact in the 15--35 eV region

    International Nuclear Information System (INIS)

    Dehmer, J.L.; Siegel, J.; Welch, J.; Dill, D.

    1980-01-01

    The authors calculate the integrated vibrational excitation cross section for e-N 2 scattering in the interval 0 --50 eV using the continuum multiple-scattering model with the Hara exchange approximation. Resonant enhancement is observed at 2.4 eV owing to the well-known π/sub g/ shape resonance. In addition, however, enhanced vibrational excitation is found centered at approx.26 eV, arising from a broad shape resonance in the sigma/sub u/ channel. The authors propose this one-electron feature as the main source of the enhanced vibrational excitation observed by Pavlovic et al. in the 15--35 eV region

  4. A first principles study on the electronic origins of silver segregation at the Ag-Au (111) surface

    Science.gov (United States)

    Hoppe, Sandra; Müller, Stefan

    2017-12-01

    The special electronic structure of gold gives rise to many interesting phenomena, such as its color. The surface segregation of the silver-gold system has been the subject of numerous experimental and theoretical studies, yielding conflicting results ranging from strong Ag surface enrichment to Au surface segregation. Via a combined approach of density functional theory (DFT) and statistical physics, we have analyzed the segregation at the Ag-Au (111) surface with different Ag bulk concentrations. Interestingly, we observe a moderate Au surface segregation, which is due to a charge transfer from the less electronegative Ag to Au. Canonical Monte Carlo simulations suggest that the calculated concentration profile with a Au-enriched surface layer remains stable up to higher temperatures. However, the presence of adsorbed oxygen reverses the segregation behavior and leads to strong Ag enrichment of the surface layer.

  5. Original Research Original Research

    African Journals Online (AJOL)

    User

    2013-06-20

    Jun 20, 2013 ... cluster analysis were used to assess the patterns of m genotypes into distinct ... Abstract. Article d to evaluate soil acidity tolerance of 25 common bean ..... descriptors and found that the first three components were responsible for 37% of the total variation and that 23 of the 34 descriptors were disposable.

  6. Architectures à clusters dans les phases intermétalliques du gallium. Élaboration, caractérisation structurale, analyse de la liaison et propriétés.

    OpenAIRE

    Tillard , Monique

    1993-01-01

    Gallium phases with electropositive elements are at interface between semiconductors and metals, the Ga-richest are characterised by macroanionic tridimensional frameworks built with clusters. The originality of these phases is due to the presence of locally delocalised electrons at clusters. Nevertheless these clusters display well defined electron numbers in adequacy with their geometries. This work reports the new phase diagrams of binary systems of gallium and alkali metals.Crystal struct...

  7. Structural, magnetic and electronic properties of FenPt13−n clusters with n=0–13: A first-principle study

    International Nuclear Information System (INIS)

    Du, Xiaoli; Liu, Chuan; Zhang, Shengli; Wang, Peng; Huang, Shiping; Tian, Huiping

    2014-01-01

    The structural, magnetic and electronic properties of Fe n Pt 13−n (n=0–13) nanoclusters are investigated using a density functional theory. It is found that the original icosahedra structure of Fe n Pt 13−n nanoclusters with n=3–8 deforms completely and exhibits the maximum Fe–Pt bonds. Furthermore, all the energetically preferable Fe n Pt 13−n (n=0–13) nanoclusters are found to be ferromagnetic coupling, and the magnetic moments of both Fe and Pt are enhanced. The large exchange splitting between the majority and the minority spin states indicates high magnetic moments based on the analysis of electronic density of states. In addition, electrons transfer from Fe to Pt atoms enhances the local atomic magnetic moments of Fe and Pt in Fe n Pt 13−n nanoclusters. - Highlights: • Magnetic properties of Fe n Pt 13−n are investigated using the density functional theory. • Structure of Fe n Pt 13−n nanoclusters with n=3–8 deforms completely. • Electron transfer from Fe to Pt atoms enhances local atomic magnetic moments. • The large exchange splitting in the spin states indicates high magnetic moments

  8. Impact of mutations on the midpoint potential of the [4Fe-4S]+1,+2 cluster and on catalytic activity in electron transfer flavoprotein-ubiquinone oxidoreductase (ETF-QO).

    Science.gov (United States)

    Usselman, Robert J; Fielding, Alistair J; Frerman, Frank E; Watmough, Nicholas J; Eaton, Gareth R; Eaton, Sandra S

    2008-01-08

    Electron-transfer flavoprotein-ubiquinone oxidoreductase (ETF-QO) is an iron-sulfur flavoprotein that accepts electrons from electron-transfer flavoprotein (ETF) and reduces ubiquinone from the Q-pool. ETF-QO contains a single [4Fe-4S]2+,1+ cluster and one equivalent of FAD, which are diamagnetic in the isolated oxidized enzyme and can be reduced to paramagnetic forms by enzymatic donors or dithionite. Mutations were introduced by site-directed mutagenesis of amino acids in the vicinity of the iron-sulfur cluster of Rhodobacter sphaeroides ETF-QO. Y501 and T525 are equivalent to Y533 and T558 in the porcine ETF-QO. In the porcine protein, these residues are within hydrogen-bonding distance of the Sgamma of the cysteine ligands to the iron-sulfur cluster. Y501F, T525A, and Y501F/T525A substitutions were made to determine the effects on midpoint potential, activity, and EPR spectral properties of the cluster. The integrity of the mutated proteins was confirmed by optical spectra, EPR g-values, and spin-lattice relaxation rates, and the cluster to flavin point-dipole distance was determined by relaxation enhancement. Potentiometric titrations were monitored by changes in the CW EPR signals of the cluster and semiquinone. Single mutations decreased the midpoint potentials of the iron-sulfur cluster from +37 mV for wild type to -60 mV for Y501F and T525A and to -128 mV for Y501F/T525A. Lowering the midpoint potential resulted in a decrease in steady-state ubiquinone reductase activity and in ETF semiquinone disproportionation. The decrease in activity demonstrates that reduction of the iron-sulfur cluster is required for activity. There was no detectable effect of the mutations on the flavin midpoint potentials.

  9. Impact of Mutations on the Midpoint Potential of the [4Fe-4S]+1,+2 Cluster and on Catalytic Activity in Electron Transfer Flavoprotein-ubiquinone Oxidoreductase (ETF-QO)†

    Science.gov (United States)

    Usselman, Robert J.; Fielding, Alistair J.; Frerman, Frank E.; Watmough, Nicholas J.; Eaton, Gareth R.; Eaton, Sandra S.

    2011-01-01

    Electron transfer flavoprotein - ubiquinone oxidoreductase (ETF-QO) is an iron-sulfur flavoprotein that accepts electrons from electron-transfer flavoprotein (ETF) and reduces ubiquinone from the Q-pool. ETF-QO contains a single [4Fe-4S]2+,1+ cluster and one equivalent of FAD, which are diamagnetic in the isolated oxidized enzyme and can be reduced to paramagnetic forms by enzymatic donors or dithionite. Mutations were introduced by site-directed mutagenesis of amino acids in the vicinity of the iron-sulfur cluster of Rhodobacter sphaeroides ETF-QO. Y501 and T525 are equivalent to Y533 and T558 in the porcine ETF-QO. In the porcine protein, these residues are within hydrogen bonding distance of the Sγ of the cysteine ligands to the iron-sulfur cluster. Y501F, T525A, and Y501F/T525A substitutions were made to determine the effects on midpoint potential, activity, and EPR spectral properties of the cluster. The integrity of the mutated proteins was confirmed by optical spectra, EPR g-values, and spin-lattice relaxation rates, and the cluster to flavin point-dipole distance was determined by relaxation enhancement. Potentiometric titrations were monitored by changes in the CW EPR signals of the cluster and semiquinone. Single mutations decreased the mid-point potentials of the iron-sulfur cluster from +37 mV for wild type to −60 mV for Y501F and T525A and to −128 mV for Y501F/T525A. Lowering the midpoint potential resulted in a decrease in steady-state ubiquinone reductase activity and in ETF semiquinone disproportionation. The decrease in activity demonstrates that reduction of the iron-sulfur cluster is required for activity. There was no detectable effect of the mutations on the flavin midpoint potentials. PMID:18069858

  10. Local geometric and electronic structures and origin of magnetism in Co-doped BaTiO3 multiferroics

    Science.gov (United States)

    Phan, The-Long; Thang, P. D.; Ho, T. A.; Manh, T. V.; Thanh, Tran Dang; Lam, V. D.; Dang, N. T.; Yu, S. C.

    2015-05-01

    We have prepared polycrystalline samples BaTi1-xCoxO3 (x = 0-0.1) by solid-state reaction. X-ray diffraction and Raman-scattering studies reveal the phase separation in crystal structure as changing Co-doping content (x). The samples with x = 0-0.01 are single phase in a tetragonal structure. At higher doping contents (x > 0.01), there is the formation and development of a secondary hexagonal phase. Magnetization measurements at room temperature indicate a coexistence of paramagnetic and weak-ferromagnetic behaviors in BaTi1-xCoxO3 samples with x > 0, while pure BaTiO3 is diamagnetic. Both these properties increase with increasing x. Analyses of X-ray absorption spectra recorded from BaTi1-xCoxO3 for the Co and Ti K-edges indicate the presence of Co2+ and Co3+ ions. They locate in the Ti4+ site of the tetragonal and hexagonal BaTiO3 structures. Particularly, there is a shift of oxidation state from Co2+ to Co3+ when Co-doping content increases. We believe that the paramagnetic nature in BaTi1-xCoxO3 samples is due to isolated Co2+ and Co3+ centers. The addition of Co3+ ions enhances the paramagnetic behavior. Meanwhile, the origin of ferromagnetism is due to lattice defects, which is less influenced by the changes caused by the variation in concentration of Co2+ and Co3+ ions.

  11. Clustering high dimensional data

    DEFF Research Database (Denmark)

    Assent, Ira

    2012-01-01

    High-dimensional data, i.e., data described by a large number of attributes, pose specific challenges to clustering. The so-called ‘curse of dimensionality’, coined originally to describe the general increase in complexity of various computational problems as dimensionality increases, is known...... to render traditional clustering algorithms ineffective. The curse of dimensionality, among other effects, means that with increasing number of dimensions, a loss of meaningful differentiation between similar and dissimilar objects is observed. As high-dimensional objects appear almost alike, new approaches...... for clustering are required. Consequently, recent research has focused on developing techniques and clustering algorithms specifically for high-dimensional data. Still, open research issues remain. Clustering is a data mining task devoted to the automatic grouping of data based on mutual similarity. Each cluster...

  12. Molybdenum Cluster Chalcogenides: In Situ X-Ray Studies on the Formation of Cu xMo 6S 8 via Electron/Ion Transfer

    Science.gov (United States)

    Fischer, C.; Gocke, E.; Stege, U.; Schöllhorn, R.

    1993-01-01

    Systematic structural investigation have been performed on the formation of the ternary Chevrel phase system CuxMo6S8 by topotactic intercalation of copper into Mo6S8 via electron/ion transfer reactions. In high-temperature synthesis the homogeneity range of CuxMo6S8 formation corresponds to 1.8 ≤ x ≤ 3.66, while by galvanostatic or potentiostatic reduction of binary Mo6S8 at ambiet temperature in aqueous CuSO4 or aprotic CuCl/Ch3CN electrolyte the terminal rhombohedral phase Cu4Mo6S8 with the maximum number of electrons per Mo6 cluster can be obtained. The phase range 1 ≤ x ≤ 4 of CuxMo6S8 as obtained by galvanostatic reduction of Mo6S8 in aqueous CuSO4 electrolyte has been determined by in situ X-ray experiments. Warburg oxygen manometry has proved to be a new and powerful analytical tool for examination of the Cu content of ternary phase CuxMo6S8. Thermodiffractometry and 63 Cu NMR studies of Cu2Mo6S8 (high-temperature phase) reveal a phase-transition rhombohedral/triclinic in a broad temperature range between 285 and 200 K. Superconducting properties (temperature-dependent ac susceptibility) of high temperature and electrochemically prepared Cu phases are reported.

  13. Electron-correlation study of Y III-Tc VII ions using a relativistic coupled-cluster theory

    Science.gov (United States)

    Das, Arghya; Bhowmik, Anal; Nath Dutta, Narendra; Majumder, Sonjoy

    2018-01-01

    Spectroscopic properties, useful for plasma diagnostics and astrophysics, of a few rubidium-like ions are studied here. We choose one of the simplest, but correlationally challenging series where d- and f-orbitals are present in the core and/or valence shells with 4d {}2{D}3/2 as the ground state. We study different correlation characteristics of this series and make precise calculations of electronic structure and rates of electromagnetic transitions. Our calculated lifetimes and transition rates are compared with other available experimental and theoretical values. Radiative rates of vacuum ultraviolet electromagnetic transitions of the long lived Tc6+ ion, useful in several areas of physics and chemistry, are estimated. To the best of our knowledge, there is no literature for most of these transitions.

  14. Microstructural and Electronic Origins of Open-Circuit Voltage Tuning in Organic Solar Cells Based on Ternary Blends

    KAUST Repository

    Mollinger, Sonya A.

    2015-09-22

    © 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. Organic ternary heterojunction photovoltaic blends are sometimes observed to undergo a gradual evolution in open-circuit voltage (Voc) with increasing amounts of a second donor or an acceptor. The Voc is strongly correlated with the energy of the charge transfer state in the blend, but this value depends on both local and mesoscopic orders. In this work, the behavior of Voc in the presence of a wide range of interfacial electronic states is investigated. The key charge transfer state interfaces responsible for Voc in several model systems with varying morphology are identified. Systems consisting of one donor with two fullerene molecules and of one acceptor with a donor polymer of varying regio-regularity are used. The effects from the changing energetic disorder in the material and from the variation due to a law of simple mixtures are quantified. It has been found that populating the higher-energy charge transfer states is not responsible for the observed change in Voc upon the addition of a third component. Aggregating polymers and miscible fullerenes are compared, and it has been concluded that in both cases charge delocalization, aggregation, and local polarization effects shift the lowest-energy charge transfer state distribution. The open-circuit voltage evolution and charge transfer state interfaces in ternary organic photovoltaic blends are investigated using several model systems. The changes in subgap spectra from energetic disorder and increased population of higher energy states are analyzed and the lowest charge transfer state distribution is observed to shift due to local aggregation and delocalization effects.

  15. Microstructural and Electronic Origins of Open-Circuit Voltage Tuning in Organic Solar Cells Based on Ternary Blends

    KAUST Repository

    Mollinger, Sonya A.; Vandewal, Koen; Salleo, Alberto

    2015-01-01

    © 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. Organic ternary heterojunction photovoltaic blends are sometimes observed to undergo a gradual evolution in open-circuit voltage (Voc) with increasing amounts of a second donor or an acceptor. The Voc is strongly correlated with the energy of the charge transfer state in the blend, but this value depends on both local and mesoscopic orders. In this work, the behavior of Voc in the presence of a wide range of interfacial electronic states is investigated. The key charge transfer state interfaces responsible for Voc in several model systems with varying morphology are identified. Systems consisting of one donor with two fullerene molecules and of one acceptor with a donor polymer of varying regio-regularity are used. The effects from the changing energetic disorder in the material and from the variation due to a law of simple mixtures are quantified. It has been found that populating the higher-energy charge transfer states is not responsible for the observed change in Voc upon the addition of a third component. Aggregating polymers and miscible fullerenes are compared, and it has been concluded that in both cases charge delocalization, aggregation, and local polarization effects shift the lowest-energy charge transfer state distribution. The open-circuit voltage evolution and charge transfer state interfaces in ternary organic photovoltaic blends are investigated using several model systems. The changes in subgap spectra from energetic disorder and increased population of higher energy states are analyzed and the lowest charge transfer state distribution is observed to shift due to local aggregation and delocalization effects.

  16. Density functional theory study of small X-doped Mg(n) (X = Fe, Co, Ni, n = 1-9) bimetallic clusters: equilibrium structures, stabilities, electronic and magnetic properties.

    Science.gov (United States)

    Kong, Fanjie; Hu, Yanfei

    2014-03-01

    The geometries, stabilities, and electronic and magnetic properties of Mg(n) X (X = Fe, Co, Ni, n = 1-9) clusters were investigated systematically within the framework of the gradient-corrected density functional theory. The results show that the Mg(n)Fe, Mg(n)Co, and Mg(n)Ni clusters have similar geometric structures and that the X atom in Mg(n)X clusters prefers to be endohedrally doped. The average atomic binding energies, fragmentation energies, second-order differences in energy, and HOMO-LUMO gaps show that Mg₄X (X = Fe, Co, Ni) clusters possess relatively high stability. Natural population analysis was performed and the results showed that the 3s and 4s electrons always transfer to the 3d and 4p orbitals in the bonding atoms, and that electrons also transfer from the Mg atoms to the doped atoms (Fe, Co, Ni). In addition, the spin magnetic moments were analyzed and compared. Several clusters, such as Mg₁,₂,₃,₄,₅,₆,₈,₉Fe, Mg₁,₂,₄,₅,₆,₈,₉Co, and Mg₁,₂,₅,₆,₇,₉Ni, present high magnetic moments (4 μ(B), 3 μ(B), and 2 μ(B), respectively).

  17. Cluster headache

    Science.gov (United States)

    Histamine headache; Headache - histamine; Migrainous neuralgia; Headache - cluster; Horton's headache; Vascular headache - cluster ... Doctors do not know exactly what causes cluster headaches. They ... (chemical in the body released during an allergic response) or ...

  18. Dynamical aspects of galaxy clustering

    International Nuclear Information System (INIS)

    Fall, S.M.

    1980-01-01

    Some recent work on the origin and evolution of galaxy clustering is reviewed, particularly within the context of the gravitational instability theory and the hot big-bang cosmological model. Statistical measures of clustering, including correlation functions and multiplicity functions, are explained and discussed. The close connection between galaxy formation and clustering is emphasized. Additional topics include the dependence of galaxy clustering on the spectrum of primordial density fluctuations and the mean mass density of the Universe. (author)

  19. Open source clustering software.

    Science.gov (United States)

    de Hoon, M J L; Imoto, S; Nolan, J; Miyano, S

    2004-06-12

    We have implemented k-means clustering, hierarchical clustering and self-organizing maps in a single multipurpose open-source library of C routines, callable from other C and C++ programs. Using this library, we have created an improved version of Michael Eisen's well-known Cluster program for Windows, Mac OS X and Linux/Unix. In addition, we generated a Python and a Perl interface to the C Clustering Library, thereby combining the flexibility of a scripting language with the speed of C. The C Clustering Library and the corresponding Python C extension module Pycluster were released under the Python License, while the Perl module Algorithm::Cluster was released under the Artistic License. The GUI code Cluster 3.0 for Windows, Macintosh and Linux/Unix, as well as the corresponding command-line program, were released under the same license as the original Cluster code. The complete source code is available at http://bonsai.ims.u-tokyo.ac.jp/mdehoon/software/cluster. Alternatively, Algorithm::Cluster can be downloaded from CPAN, while Pycluster is also available as part of the Biopython distribution.

  20. Ab Initio Theoretical Investigation on the Geometrical and Electronic Structures of AlAun-/0 (n = 2-4) Clusters%Ab Initio Theoretical Investigation on the Geometrical and Electronic Structures of AlAun-/0 (n = 2-4) Clusters

    Institute of Scientific and Technical Information of China (English)

    YAO Wen-Zhi; YAO Jian-Bin; LI Si-Dian

    2012-01-01

    A systematic density functional theory and wave function theory investigation on the geometrical and electronic properties of A1Aun0/" (n = 2-4) clusters has been performed in this work. A1Aun- anions prove to possess ground states of the V-shaped C2v A1Au2, umbrella-shaped C3v A1Au3, and perfect tetrahedral Td A1Au4", while their neutrals favor the V-shaped CEv A1Au2, perfect planar triangular D3h A1Au3, and severely distorted Cs A1Au4, respectively. Aluminum aurides appear to be analogous to the corresponding aluminum hydrides, expect C~ A1Au4. Molecular orbitals (MOs) analyses also support this conclusion. Detailed orbital analyses indicate that Au 6s makes 94-96% and Au 5d makes 6-4% contribution to the Au-based orbitals in A1-Au bonds, which is smaller than the BAun0/- series, partially reflecting the relativistic effect of gold. The one-electron detachment energies of the anions and characteristic stretching vibrational frequencies of A1-Au bonds between 100-400 cm-1 have been calculated to facilitate future experimental characterization of these clusters.

  1. Metal nitride cluster as a template to tune the electronic and magnetic properties of rare-earth metal containing endohedral fullerenes

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yang

    2013-10-16

    Rare-earth metal containing endohedral fullerenes have attracted much attention due to the feasibility of encaging metal atom, atoms or cluster inside of carbon cages. By switching the metal atom or cluster entrapped inside of the carbon cage the physical and chemical properties of the fullerene compounds can be tuned. The understanding of magnetic and electrochemical properties of endohedral fullerenes plays an essential role in fundamental scientific researches and potential applications in materials science. In this thesis, synthesizing novel rare-earth metal containing endohedral fullerene structures, studying the properties of these isolated endohedral fullerenes and the strategies of tuning the electronic and magnetic properties of endohedral fullerenes were introduced. The DC-arc discharging synthesis of different lanthanide metal-based (Ho, Ce and Pr) mixed metal nitride clusterfullerenes was achieved. Those rare-earth metal containing endohedral fullerenes were isolated by multi-step HPLC. The isolated samples were characterized by spectroscopic techniques included UV-vis-NIR, FTIR, Raman, LDI-TOF mass spectrometry, NMR and electrochemistry. The Ho-based mixed metal nitride clusterfullerenes Ho{sub x}M{sub 3-x}N rate at C{sub 80} (M= Sc, Lu, Y; x=1, 2) were synthesized by ''reactive gas atmosphere'' method or ''selective organic solid'' route. The isolated samples were characterized by LDI-TOF mass spectrometry, UV-vis-NIR, FTIR, Raman and NMR spectroscopy. The {sup 13}C NMR spectroscopic studies demonstrated exceptional NMR behaviors that resulted from switching the second metal inside of the mixed metal nitride cluster Ho{sub x}M{sub 3-x}N from Sc to Lu and further to Y. The LnSc{sub 2}N rate at C{sub 80} (Ln= Ce, Pr, Nd, Tb, Dy, Ho, Lu) MMNCFs were characterized by {sup 13}C and {sup 45}Sc NMR study respectively. According to Bleaney's theory and Reilley method, the separation of δ{sup PC} and δ{sup con

  2. Metal nitride cluster as a template to tune the electronic and magnetic properties of rare-earth metal containing endohedral fullerenes

    International Nuclear Information System (INIS)

    Zhang, Yang

    2013-01-01

    Rare-earth metal containing endohedral fullerenes have attracted much attention due to the feasibility of encaging metal atom, atoms or cluster inside of carbon cages. By switching the metal atom or cluster entrapped inside of the carbon cage the physical and chemical properties of the fullerene compounds can be tuned. The understanding of magnetic and electrochemical properties of endohedral fullerenes plays an essential role in fundamental scientific researches and potential applications in materials science. In this thesis, synthesizing novel rare-earth metal containing endohedral fullerene structures, studying the properties of these isolated endohedral fullerenes and the strategies of tuning the electronic and magnetic properties of endohedral fullerenes were introduced. The DC-arc discharging synthesis of different lanthanide metal-based (Ho, Ce and Pr) mixed metal nitride clusterfullerenes was achieved. Those rare-earth metal containing endohedral fullerenes were isolated by multi-step HPLC. The isolated samples were characterized by spectroscopic techniques included UV-vis-NIR, FTIR, Raman, LDI-TOF mass spectrometry, NMR and electrochemistry. The Ho-based mixed metal nitride clusterfullerenes Ho x M 3-x N rate at C 80 (M= Sc, Lu, Y; x=1, 2) were synthesized by ''reactive gas atmosphere'' method or ''selective organic solid'' route. The isolated samples were characterized by LDI-TOF mass spectrometry, UV-vis-NIR, FTIR, Raman and NMR spectroscopy. The 13 C NMR spectroscopic studies demonstrated exceptional NMR behaviors that resulted from switching the second metal inside of the mixed metal nitride cluster Ho x M 3-x N from Sc to Lu and further to Y. The LnSc 2 N rate at C 80 (Ln= Ce, Pr, Nd, Tb, Dy, Ho, Lu) MMNCFs were characterized by 13 C and 45 Sc NMR study respectively. According to Bleaney's theory and Reilley method, the separation of δ PC and δ con from δ para was achieved by the primary 13 C and 45 Sc NMR analysis of LnSc 2 N rate at C 80 (I). The

  3. Original Research Original Research

    African Journals Online (AJOL)

    RAGHAVENDRA

    models over predicted the path losses, while Ericsson. However, Hata, Davidson ... planning tools, required by the radio network designer ... variability in VHF and UHF frequency band ...... Electronics and Computer Science (SCEECS), 2014.

  4. New flexible origination technology based on electron-beam lithography and its integration into security devices in combination with covert features based on DNA authentication

    Science.gov (United States)

    Drinkwater, John K.; Ryzi, Zbynek; Outwater, Chris S.

    2002-04-01

    Embossed diffractive optically variable devices are becoming increasingly familiar security items on plastic cards, banknotes, security documents and on branded goods and media to protect against counterfeit, protect copyright and to evidence tamper. Equally as this devices become both more widely available there is a pressing requirement for security technology upgrades to keep ahead of technology advances available to potential counterfeiters. This paper describes a new generation electron beam DOVID origination technology particularly suitable for high security applications. Covert marking of security devices is provided using the DNA matrix by creating and verifying unique DNA sequences. This integration of this into practical security features in combination with covert features based on DNA matrix authentication and other more straightforwardly authenticable features to provide multi- technology security solutions will be described.

  5. Ionization of nitrogen cluster beam

    International Nuclear Information System (INIS)

    Yano, Katsuki; Be, S.H.; Enjoji, Hiroshi; Okamoto, Kosuke

    1975-01-01

    A nitrogen cluster beam (neutral particle intensity of 28.6 mAsub(eq)) is ionized by electron collisions in a Bayard-Alpert gauge type ionizer. The extraction efficiency of about 65% is obtained at an electron current of 10 mA with an energy of 50 eV. The mean cluster size produced at a pressure of 663 Torr and temperature of 77.3 K is 2x10 5 molecules per cluster. By the Coulomb repulsion force, multiply ionized cluster ions are broken up into smaller fragments and the cluster ion size reduces to one-fourth at an electron current of 15 mA. Mean neutral cluster sizes depend strongly on the initial degree of saturation PHI 0 and are 2x10 5 , 7x10 4 and 3x10 4 molecules per cluster at PHI 0 's of 0.87, 0.66 and 0.39, respectively. (auth.)

  6. Monolayer-protected clusters of gold nanoparticles: impacts of stabilizing ligands on the heterogeneous electron transfer dynamics and voltammetric detection.

    Science.gov (United States)

    Pillay, Jeseelan; Ozoemena, Kenneth I; Tshikhudo, Robert T; Moutloali, Richard M

    2010-06-01

    Surface electrochemistry of novel monolayer-protected gold nanoparticles (MPCAuNPs) is described. Protecting ligands, (1-sulfanylundec-11-yl)tetraethylene glycol (PEG-OH) and (1-sulfanylundec-11-yl)poly(ethylene glycol)ic acid (PEG-COOH), of three different percent ratios (PEG-COOH:PEG-OH), 1:99 (MPCAuNP-COOH(1%)), 50:50 (MPCAuNP-COOH(50%)), and 99:1 (MPCAuNP-COOH(99%)), were studied. The electron transfer rate constants (k(et)/s(-1)) in organic medium decreased as the concentration of the surface-exposed -COOH group in the protecting monolayer ligand is increased: MPCAuNP-COOH(1%) (approximately 5 s(-1)) > MPCAuNP-COOH(50%) (approximately 4 s(-1)) > MPCAuNP-COOH(99%) (approximately 0.5 s(-1)). In aqueous medium, the trend is reversed. The surface pK(a) was estimated as approximately 8.2 for the MPCAuNP-COOH(1%), while both MPCAuNP-COOH(50%) and MPCAuNP-COOH(99%) showed two pK(a) values of about 5.0 and approximately 8.0. These results have been interpreted in terms of the quasi-solidity and quasi-liquidity of the terminal -OH and -COOH head groups, respectively. MPCAuNP-COOH(99%) excellently suppressed the voltammetric response of the ascorbic acid but enhanced the electrocatalytic detection of epinephrine compared to the other MPCAuNPs studied. This study reveals important factors that should be considered when designing electrode devices that employ monolayer-protected gold nanoparticles and possibly for some other redox-active metal nanoparticles.

  7. Electronics

    Science.gov (United States)

    2001-01-01

    International Acer Incorporated, Hsin Chu, Taiwan Aerospace Industrial Development Corporation, Taichung, Taiwan American Institute of Taiwan, Taipei, Taiwan...Singapore and Malaysia .5 - 4 - The largest market for semiconductor products is the high technology consumer electronics industry that consumes up...Singapore, and Malaysia . A new semiconductor facility costs around $3 billion to build and takes about two years to become operational

  8. Quantitative Analysis and Comparison of Four Major Flavonol Glycosides in the Leaves of Toona sinensis (A. Juss.) Roemer (Chinese Toon) from Various Origins by High-Performance Liquid Chromatography-Diode Array Detector and Hierarchical Clustering Analysis

    Science.gov (United States)

    Sun, Xiaoxiang; Zhang, Liting; Cao, Yaqi; Gu, Qinying; Yang, Huan; Tam, James P.

    2016-01-01

    Background: Toona sinensis (A. Juss.) Roemer is an endemic species of Toona genus native to Asian area. Its dried leaves are applied in the treatment of many diseases; however, few investigations have been reported for the quantitative analysis and comparison of major bioactive flavonol glycosides in the leaves harvested from various origins. Objective: To quantitatively analyze four major flavonol glycosides including rutinoside, quercetin-3-O-β-D-glucoside, quercetin-3-O-α-L-rhamnoside, and kaempferol-3-O-α-L-rhamnoside in the leaves from different production sites and classify them according to the content of these glycosides. Materials and Methods: A high-performance liquid chromatography-diode array detector (HPLC-DAD) method for their simultaneous determination was developed and validated for linearity, precision, accuracy, stability, and repeatability. Moreover, the method established was then employed to explore the difference in the content of these four glycosides in raw materials. Finally, a hierarchical clustering analysis was performed to classify 11 voucher specimens. Results: The separation was performed on a Waters XBridge Shield RP18 column (150 mm × 4.6 mm, 3.5 μm) kept at 35°C, and acetonitrile and H2O containing 0.30% trifluoroacetic acid as mobile phase was driven at 1.0 mL/min during the analysis. Ten microliters of solution were injected and 254 nm was selected to monitor the separation. A strong linear relationship between the peak area and concentration of four analytes was observed. And, the method was also validated to be repeatable, stable, precise, and accurate. Conclusion: An efficient and reliable HPLC-DAD method was established and applied in the assays for the samples from 11 origins successfully. Moreover, the content of those flavonol glycosides varied much among different batches, and the flavonoids could be considered as biomarkers to control the quality of Chinese Toon. SUMMARY Four major flavonol glycosides in the leaves

  9. Multi-Optimisation Consensus Clustering

    Science.gov (United States)

    Li, Jian; Swift, Stephen; Liu, Xiaohui

    Ensemble Clustering has been developed to provide an alternative way of obtaining more stable and accurate clustering results. It aims to avoid the biases of individual clustering algorithms. However, it is still a challenge to develop an efficient and robust method for Ensemble Clustering. Based on an existing ensemble clustering method, Consensus Clustering (CC), this paper introduces an advanced Consensus Clustering algorithm called Multi-Optimisation Consensus Clustering (MOCC), which utilises an optimised Agreement Separation criterion and a Multi-Optimisation framework to improve the performance of CC. Fifteen different data sets are used for evaluating the performance of MOCC. The results reveal that MOCC can generate more accurate clustering results than the original CC algorithm.

  10. Original Researc Original Research

    African Journals Online (AJOL)

    RAGHAVENDRA

    Practices. Problems. Supervision. Primary School. *Corresponding Author: Asrat Dagnew. E-mail: asratboza@yahoo.com tructional support. The relevant and ... vision is one of indispensable system pment. Supervision is a system of that directly concerned on the aff members in a school or other. Original Research ...

  11. Original Research Original Research

    African Journals Online (AJOL)

    RAGHAVENDRA

    language in social interaction( Anto et al., 2012; Tessema et al., 2012). While such ..... 10 items on a five-point Likert scale originally developed by Benard et al. (2007). ..... self-confidence, and hold down their anxiety levels. In this study ...

  12. Ytterbium doped silicon clusters YbSi{sub n} (n = 4–10) and their anions: Structures, thermochemistry, and electron affinities

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Xiaohong [School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China); Hao, Dongsheng [School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China); School of Mining and Technology, Inner Mongolia University of Technology, Hohhot 010051 (China); Yang, Jucai, E-mail: yangjc@imut.edu.cn [School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China); School of Energy and Power Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China)

    2015-11-05

    Highlights: • The ground-state structure of YbSi{sub n} and its anion is substitutional structure. • The four DFT AEAs are in excellent agreement with the experimental data. • Theoretical AEA of 2.33 eV of YbSi{sub 9} is more reasonable than the experimental 2.60 eV. • Hardness analysis reveals that doping Yb to Si{sub n} raises photochemical sensitivity. • Relative stabilities of YbSi{sub n} and their anions are examined. - Abstract: The structures, electron affinities, dissociation energies, hardness, and dipole moments of YbSi{sub n} (n = 4–10) and their anions were examined using B3LYP, TPSSh, PBE and wB97X methods. The lowest-energy structures can be regarded as replacing a Si of the ground-state structure of Si{sub n+1} with a Yb atom. The theoretical adiabatic electron affinities (AEAs) of YbSi{sub n} are in excellent agreement with experimental data. The average absolute errors from experiment are by 0.08, 0.07, 0.05 and 0.08 eV at the B3LYP, the TPSSh, the PBE and the wB97X levels, respectively. Theoretical AEAs of 2.33 ± 0.05 eV for YbSi{sub 9} are more reliable than the experimental value of 2.60 ± 0.05 eV. The hardness analysis reveals that doping Yb atom to Si{sub n} (n = 4–10) clusters raises the photochemical sensitivity. The dissociation energies of Yb atom from YbSi{sub n} and their anions were calculated to examine relative stabilities.

  13. Current status and future perspectives of electron interactions with molecules, clusters, surfaces, and interfaces [Workshop on Fundamental challenges in electron-driven chemistry; Workshop on Electron-driven processes: Scientific challenges and technological opportunities

    Energy Technology Data Exchange (ETDEWEB)

    Becker, Kurt H.; McCurdy, C. William; Orlando, Thomas M.; Rescigno, Thomas N.

    2000-09-01

    This report is based largely on presentations and discussions at two workshops and contributions from workshop participants. The workshop on Fundamental Challenges in Electron-Driven Chemistry was held in Berkeley, October 9-10, 1998, and addressed questions regarding theory, computation, and simulation. The workshop on Electron-Driven Processes: Scientific Challenges and Technological Opportunities was held at Stevens Institute of Technology, March 16-17, 2000, and focused largely on experiments. Electron-molecule and electron-atom collisions initiate and drive almost all the relevant chemical processes associated with radiation chemistry, environmental chemistry, stability of waste repositories, plasma-enhanced chemical vapor deposition, plasma processing of materials for microelectronic devices and other applications, and novel light sources for research purposes (e.g. excimer lamps in the extreme ultraviolet) and in everyday lighting applications. The life sciences are a rapidly advancing field where the important role of electron-driven processes is only now beginning to be recognized. Many of the applications of electron-initiated chemical processes require results in the near term. A large-scale, multidisciplinary and collaborative effort should be mounted to solve these problems in a timely way so that their solution will have the needed impact on the urgent questions of understanding the physico-chemical processes initiated and driven by electron interactions.

  14. Negotiating Cluster Boundaries

    DEFF Research Database (Denmark)

    Giacomin, Valeria

    2017-01-01

    Palm oil was introduced to Malay(si)a as an alternative to natural rubber, inheriting its cluster organizational structure. In the late 1960s, Malaysia became the world’s largest palm oil exporter. Based on archival material from British colonial institutions and agency houses, this paper focuses...... on the governance dynamics that drove institutional change within this cluster during decolonization. The analysis presents three main findings: (i) cluster boundaries are defined by continuous tug-of-war style negotiations between public and private actors; (ii) this interaction produces institutional change...... within the cluster, in the form of cumulative ‘institutional rounds’ – the correction or disruption of existing institutions or the creation of new ones; and (iii) this process leads to a broader inclusion of local actors in the original cluster configuration. The paper challenges the prevalent argument...

  15. Mathematical classification and clustering

    CERN Document Server

    Mirkin, Boris

    1996-01-01

    I am very happy to have this opportunity to present the work of Boris Mirkin, a distinguished Russian scholar in the areas of data analysis and decision making methodologies. The monograph is devoted entirely to clustering, a discipline dispersed through many theoretical and application areas, from mathematical statistics and combina­ torial optimization to biology, sociology and organizational structures. It compiles an immense amount of research done to date, including many original Russian de­ velopments never presented to the international community before (for instance, cluster-by-cluster versions of the K-Means method in Chapter 4 or uniform par­ titioning in Chapter 5). The author's approach, approximation clustering, allows him both to systematize a great part of the discipline and to develop many in­ novative methods in the framework of optimization problems. The optimization methods considered are proved to be meaningful in the contexts of data analysis and clustering. The material presented in ...

  16. Coupled cluster theory of strongly correlated spin- and electron-lattice systems: an illustration via a model exhibiting competition between magnetic order and dimerization

    International Nuclear Information System (INIS)

    Bishop, Raymond F; Krueger, Sven E

    2003-01-01

    The coupled cluster method (CCM) of microscopic quantum many-body theory has become an ab initio method of first choice in quantum chemistry and many fields of nuclear, subnuclear and condensed matter physics, when results of high accuracy are required. In recent years it has begun to be applied with equal success to strongly correlated systems of electrons or quantum spins defined on a regular spatial lattice. One regularly finds that the CCM is able to describe accurately the various zero-temperature phases and the quantum phase transitions between them, even when frustration is present and other methods such as quantum Monte Carlo often fail. We illustrate the use and powerfulness of the method here by applying it to a square-lattice spin-half Heisenberg model where frustration is introduced by competing nearest neighbour bonds. The model exhibits the physically interesting phenomenon of competition between magnetic order and dimerization. Results obtained for the model with the CCM are compared with those found from spin-wave theory and from extrapolating the results of exact diagonalizations of small lattices. We show that the CCM is essentially unique among available methods in being able both to describe accurately all phases of this complex model and to provide accurate predictions of the various phase boundaries and the order of the corresponding transitions

  17. Weighted Clustering

    DEFF Research Database (Denmark)

    Ackerman, Margareta; Ben-David, Shai; Branzei, Simina

    2012-01-01

    We investigate a natural generalization of the classical clustering problem, considering clustering tasks in which different instances may have different weights.We conduct the first extensive theoretical analysis on the influence of weighted data on standard clustering algorithms in both...... the partitional and hierarchical settings, characterizing the conditions under which algorithms react to weights. Extending a recent framework for clustering algorithm selection, we propose intuitive properties that would allow users to choose between clustering algorithms in the weighted setting and classify...

  18. Atomic cluster collisions

    Science.gov (United States)

    Korol, Andrey V.; Solov'yov, Andrey

    2013-01-01

    Atomic cluster collisions are a field of rapidly emerging research interest by both experimentalists and theorists. The international symposium on atomic cluster collisions (ISSAC) is the premier forum to present cutting-edge research in this field. It was established in 2003 and the most recent conference was held in Berlin, Germany in July of 2011. This Topical Issue presents original research results from some of the participants, who attended this conference. This issues specifically focuses on two research areas, namely Clusters and Fullerenes in External Fields and Nanoscale Insights in Radiation Biodamage.

  19. Non Thermal Emission from Clusters of Galaxies: the Importance of a Joint LOFAR/Simbol-X View

    Science.gov (United States)

    Ferrari, C.

    2009-05-01

    Deep radio observations of galaxy clusters have revealed the existence of diffuse radio sources (``halos'' and ``relics'') related to the presence of relativistic electrons and weak magnetic fields in the intracluster volume. I will outline our current knowledge about the presence and properties of this non-thermal cluster component. Despite the recent progress made in observational and theoretical studies of the non-thermal emission in galaxy clusters, a number of open questions about its origin and its effects on the thermo-dynamical evolution of galaxy clusters need to be answered. I will show the importance of combining galaxy cluster observations by new-generation instruments such as LOFAR and Simbol-X. A deeper knowledge of the non-thermal cluster component, together with statistical studies of radio halos and relics, will allow to test the current cluster formation scenario and to better constrain the physics of large scale structure evolution.

  20. Non Thermal Emission from Clusters of Galaxies: the Importance of a Joint LOFAR/Simbol-X View

    International Nuclear Information System (INIS)

    Ferrari, C.

    2009-01-01

    Deep radio observations of galaxy clusters have revealed the existence of diffuse radio sources ('halos' and 'relics') related to the presence of relativistic electrons and weak magnetic fields in the intracluster volume. I will outline our current knowledge about the presence and properties of this non-thermal cluster component. Despite the recent progress made in observational and theoretical studies of the non-thermal emission in galaxy clusters, a number of open questions about its origin and its effects on the thermo-dynamical evolution of galaxy clusters need to be answered. I will show the importance of combining galaxy cluster observations by new-generation instruments such as LOFAR and Simbol-X. A deeper knowledge of the non-thermal cluster component, together with statistical studies of radio halos and relics, will allow to test the current cluster formation scenario and to better constrain the physics of large scale structure evolution.

  1. 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.

  2. Electronic structure of the amorphous oxide semiconductor a-InGaZnO4-x: Tauc-Lorentz optical model and origins of subgap states

    International Nuclear Information System (INIS)

    Kamiya, Toshio; Nomura, Kenji; Hosono, Hideo

    2009-01-01

    This paper discusses an optical model and subgap electronic states for a representative amorphous oxide semiconductor, InGaZnO 4 (a-IGZO). Parameterized optical models were developed based on the Tauc-Lorentz model combined with a Lorentz-type oscillator. The measured optical absorption spectra exhibit nearly linear dependences on photon energy (E) between 3 eV 0,TL ) being around 4 eV. The optimized parameters for the fixed E 0,TL of 3.7 eV are provided for four different a-IGZO films with root-mean-square errors less than 1%. Formation energies of crystalline IGZO, stoichiometric a-IGZO, oxygen deficient a-IGZO and their constituent oxides were calculated by the density functional theory using the local density approximation (LDA) and generalized gradient approximation with PBE96 functionals (PBE). PBE gives larger unit cell volumes at the ground states and better agreement in the formation energies than LDA does. The formation energies of an oxygen deficiency in a-IGZO were calculated to be 3.2-3.5 eV. The calculated electronic structures of stoichiometric a-IGZO models exhibit somewhat large dispersions for conduction bands (CB), which are not largely affected by the disordered structure in a-IGZO, while the dispersions of the valence bands (VBs) are very small, unlike the crystalline IGZO, showing that a-IGZO have strongly localized states at the VB maximums (VBMs). Oxygen-deficient a-IGZO models showed that oxygen deficiencies form both a deep localized state at 0.4-1 eV above VBM and a shallow donor state depending on local atomic configurations. An oxygen deficiency that forms a deep state breaks the dispersion of the CB, which could be an origin of the subgap states observed near CB. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  3. Water network-mediated, electron-induced proton transfer in [C{sub 5}H{sub 5}N ⋅ (H{sub 2}O){sub n}]{sup −} clusters

    Energy Technology Data Exchange (ETDEWEB)

    DeBlase, Andrew F.; Wolke, Conrad T.; Johnson, Mark A., E-mail: jordan@pitt.edu, E-mail: nhammer@olemiss.edu, E-mail: mark.johnson@yale.edu [Department of Chemistry, Yale University, P.O. Box 208107, New Haven, Connecticut 06520 (United States); Weddle, Gary H. [Department of Chemistry, Yale University, P.O. Box 208107, New Haven, Connecticut 06520 (United States); Department of Chemistry, Fairfield University, 1073 North Benson Road, Fairfield, Connecticut 06824 (United States); Archer, Kaye A.; Jordan, Kenneth D., E-mail: jordan@pitt.edu, E-mail: nhammer@olemiss.edu, E-mail: mark.johnson@yale.edu [Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260 (United States); Kelly, John T.; Tschumper, Gregory S.; Hammer, Nathan I., E-mail: jordan@pitt.edu, E-mail: nhammer@olemiss.edu, E-mail: mark.johnson@yale.edu [Department of Chemistry and Biochemistry, University of Mississippi, University, Mississippi 38677 (United States)

    2015-10-14

    The role of proton-assisted charge accommodation in electron capture by a heterocyclic electron scavenger is investigated through theoretical analysis of the vibrational spectra of cold, gas phase [Py ⋅ (H{sub 2}O){sub n=3−5}]{sup −} clusters. These radical anions are formed when an excess electron is attached to water clusters containing a single pyridine (Py) molecule in a supersonic jet ion source. Under these conditions, the cluster ion distribution starts promptly at n = 3, and the photoelectron spectra, combined with vibrational predissociation spectra of the Ar-tagged anions, establish that for n > 3, these species are best described as hydrated hydroxide ions with the neutral pyridinium radical, PyH{sup (0)}, occupying one of the primary solvation sites of the OH{sup −}. The n = 3 cluster appears to be a special case where charge localization on Py and hydroxide is nearly isoenergetic, and the nature of this species is explored with ab initio molecular dynamics calculations of the trajectories that start from metastable arrangements of the anion based on a diffuse, essentially dipole-bound electron. These calculations indicate that the reaction proceeds via a relatively slow rearrangement of the water network to create a favorable hydration configuration around the water molecule that eventually donates a proton to the Py nitrogen atom to yield the product hydroxide ion. The correlation between the degree of excess charge localization and the evolving shape of the water network revealed by this approach thus provides a microscopic picture of the “solvent coordinate” at the heart of a prototypical proton-coupled electron transfer reaction.

  4. Dinamical properties of globular clusters: Primordial or evolutional?

    Science.gov (United States)

    Surdin, V. G.

    1995-04-01

    Some observable relations between globular cluster parameters appear as a result of dynamical evolution of the cluster system. These relations are inapplicable to the studies of the globular cluster origin

  5. Isotopic clusters

    International Nuclear Information System (INIS)

    Geraedts, J.M.P.

    1983-01-01

    Spectra of isotopically mixed clusters (dimers of SF 6 ) are calculated as well as transition frequencies. The result leads to speculations about the suitability of the laser-cluster fragmentation process for isotope separation. (Auth.)

  6. Cluster Headache

    Science.gov (United States)

    ... a role. Unlike migraine and tension headache, cluster headache generally isn't associated with triggers, such as foods, hormonal changes or stress. Once a cluster period begins, however, drinking alcohol ...

  7. Electronic Effects on Room-Temperature, Gas-Phase C-H Bond Activations by Cluster Oxides and Metal Carbides: The Methane Challenge.

    Science.gov (United States)

    Schwarz, Helmut; Shaik, Sason; Li, Jilai

    2017-12-06

    This Perspective discusses a story of one molecule (methane), a few metal-oxide cationic clusters (MOCCs), dopants, metal-carbide cations, oriented-electric fields (OEFs), and a dizzying mechanistic landscape of methane activation! One mechanism is hydrogen atom transfer (HAT), which occurs whenever the MOCC possesses a localized oxyl radical (M-O • ). Whenever the radical is delocalized, e.g., in [MgO] n •+ the HAT barrier increases due to the penalty of radical localization. Adding a dopant (Ga 2 O 3 ) to [MgO] 2 •+ localizes the radical and HAT transpires. Whenever the radical is located on the metal centers as in [Al 2 O 2 ] •+ the mechanism crosses over to proton-coupled electron transfer (PCET), wherein the positive Al center acts as a Lewis acid that coordinates the methane molecule, while one of the bridging oxygen atoms abstracts a proton, and the negatively charged CH 3 moiety relocates to the metal fragment. We provide a diagnostic plot of barriers vs reactants' distortion energies, which allows the chemist to distinguish HAT from PCET. Thus, doping of [MgO] 2 •+ by Al 2 O 3 enables HAT and PCET to compete. Similarly, [ZnO] •+ activates methane by PCET generating many products. Adding a CH 3 CN ligand to form [(CH 3 CN)ZnO] •+ leads to a single HAT product. The CH 3 CN dipole acts as an OEF that switches off PCET. [MC] + cations (M = Au, Cu) act by different mechanisms, dictated by the M + -C bond covalence. For example, Cu + , which bonds the carbon atom mostly electrostatically, performs coupling of C to methane to yield ethylene, in a single almost barrier-free step, with an unprecedented atomic choreography catalyzed by the OEF of Cu + .

  8. 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...

  9. Categorias Cluster

    OpenAIRE

    Queiroz, Dayane Andrade

    2015-01-01

    Neste trabalho apresentamos as categorias cluster, que foram introduzidas por Aslak Bakke Buan, Robert Marsh, Markus Reineke, Idun Reiten e Gordana Todorov, com o objetivo de categoriíicar as algebras cluster criadas em 2002 por Sergey Fomin e Andrei Zelevinsky. Os autores acima, em [4], mostraram que existe uma estreita relação entre algebras cluster e categorias cluster para quivers cujo grafo subjacente é um diagrama de Dynkin. Para isto desenvolveram uma teoria tilting na estrutura triang...

  10. 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

  11. Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicals

    Energy Technology Data Exchange (ETDEWEB)

    Verma, Prakash; Morales, Jorge A., E-mail: jorge.morales@ttu.edu [Department of Chemistry and Biochemistry, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States); Perera, Ajith [Department of Chemistry and Biochemistry, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States); Department of Chemistry, Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States)

    2013-11-07

    Coupled cluster (CC) methods provide highly accurate predictions of molecular properties, but their high computational cost has precluded their routine application to large systems. Fortunately, recent computational developments in the ACES III program by the Bartlett group [the OED/ERD atomic integral package, the super instruction processor, and the super instruction architecture language] permit overcoming that limitation by providing a framework for massively parallel CC implementations. In that scheme, we are further extending those parallel CC efforts to systematically predict the three main electron spin resonance (ESR) tensors (A-, g-, and D-tensors) to be reported in a series of papers. In this paper inaugurating that series, we report our new ACES III parallel capabilities that calculate isotropic hyperfine coupling constants in 38 neutral, cationic, and anionic radicals that include the {sup 11}B, {sup 17}O, {sup 9}Be, {sup 19}F, {sup 1}H, {sup 13}C, {sup 35}Cl, {sup 33}S,{sup 14}N, {sup 31}P, and {sup 67}Zn nuclei. Present parallel calculations are conducted at the Hartree-Fock (HF), second-order many-body perturbation theory [MBPT(2)], CC singles and doubles (CCSD), and CCSD with perturbative triples [CCSD(T)] levels using Roos augmented double- and triple-zeta atomic natural orbitals basis sets. HF results consistently overestimate isotropic hyperfine coupling constants. However, inclusion of electron correlation effects in the simplest way via MBPT(2) provides significant improvements in the predictions, but not without occasional failures. In contrast, CCSD results are consistently in very good agreement with experimental results. Inclusion of perturbative triples to CCSD via CCSD(T) leads to small improvements in the predictions, which might not compensate for the extra computational effort at a non-iterative N{sup 7}-scaling in CCSD(T). The importance of these accurate computations of isotropic hyperfine coupling constants to elucidate

  12. Meaningful Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Sanfilippo, Antonio P.; Calapristi, Augustin J.; Crow, Vernon L.; Hetzler, Elizabeth G.; Turner, Alan E.

    2004-05-26

    We present an approach to the disambiguation of cluster labels that capitalizes on the notion of semantic similarity to assign WordNet senses to cluster labels. The approach provides interesting insights on how document clustering can provide the basis for developing a novel approach to word sense disambiguation.

  13. Horticultural cluster

    OpenAIRE

    SHERSTIUK S.V.; POSYLAYEVA K.I.

    2013-01-01

    In the article there are the theoretical and methodological approaches to the nature and existence of the cluster. The cluster differences from other kinds of cooperative and integration associations. Was develop by scientific-practical recommendations for forming a competitive horticultur cluster.

  14. Cluster Matters

    DEFF Research Database (Denmark)

    Gulati, Mukesh; Lund-Thomsen, Peter; Suresh, Sangeetha

    2018-01-01

    sell their products successfully in international markets, but there is also an increasingly large consumer base within India. Indeed, Indian industrial clusters have contributed to a substantial part of this growth process, and there are several hundred registered clusters within the country...... of this handbook, which focuses on the role of CSR in MSMEs. Hence we contribute to the literature on CSR in industrial clusters and specifically CSR in Indian industrial clusters by investigating the drivers of CSR in India’s industrial clusters....

  15. Disentangling Porterian Clusters

    DEFF Research Database (Denmark)

    Jagtfelt, Tue

    , contested theory become so widely disseminated and applied as a normative and prescriptive strategy for economic development? The dissertation traces the introduction of the cluster notion into the EU’s Lisbon Strategy and demonstrates how its inclusion originates from Porter’s colleagues: Professor Örjan...... to his membership on the Commission on Industrial Competitiveness, and that the cluster notion found in his influential book, Nations, represents a significant shift in his conception of cluster compared with his early conceptions. This shift, it is argued, is a deliberate attempt by Porter to create...... a paradigmatic textbook that follows Kuhn’s blueprint for scientific revolutions by instilling Nations with circular references and thus creating a local linguistic holism conceptualized through an encompassing notion of cluster. The dissertation concludes that the two research questions are philosophically...

  16. Remarks on stellar clusters

    International Nuclear Information System (INIS)

    Teller, E.

    1985-01-01

    In the following, a few simple remarks on the evolution and properties of stellar clusters will be collected. In particular, globular clusters will be considered. Though details of such clusters are often not known, a few questions can be clarified with the help of primitive arguments. These are:- why are spherical clusters spherical, why do they have high densities, why do they consist of approximately a million stars, how may a black hole of great mass form within them, may they be the origin of gamma-ray bursts, may their invisible remnants account for the missing mass of our galaxy. The available data do not warrant a detailed evaluation. However, it is remarkable that exceedingly simple models can shed some light on the questions enumerated above. (author)

  17. Clustering on Membranes

    DEFF Research Database (Denmark)

    Johannes, Ludger; Pezeshkian, Weria; Ipsen, John H

    2018-01-01

    Clustering of extracellular ligands and proteins on the plasma membrane is required to perform specific cellular functions, such as signaling and endocytosis. Attractive forces that originate in perturbations of the membrane's physical properties contribute to this clustering, in addition to direct...... protein-protein interactions. However, these membrane-mediated forces have not all been equally considered, despite their importance. In this review, we describe how line tension, lipid depletion, and membrane curvature contribute to membrane-mediated clustering. Additional attractive forces that arise...... from protein-induced perturbation of a membrane's fluctuations are also described. This review aims to provide a survey of the current understanding of membrane-mediated clustering and how this supports precise biological functions....

  18. Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi n (n = 3-10) and their anions with density functional theory.

    Science.gov (United States)

    Huang, Xintao; Yang, Jucai

    2017-12-26

    The most stable structures and electronic properties of TmSi n (n = 3-10) clusters and their anions have been probed by using the ABCluster global search technique combined with the PBE, TPSSh, and B3LYP density functional methods. The results revealed that the most stable structures of neutral TmSi n and their anions can be regarded as substituting a Si atom of the ground state structure of Si n + 1 with a Tm atom. The reliable AEAs, VDEs and simulated PES of TmSi n (n = 3-10) are presented. Calculations of HOMO-LUMO gap revealed that introducing Tm atom to Si cluster can improve photochemical reactivity of the cluster. The NPA analyses indicated that the 4f electron of Tm atom in TmSi n (n = 3-10) and their anions do not participate in bonding. The total magnetic moments of TmSi n are mainly provided by the 4f electrons of Tm atom. The dissociation energy of Tm atom from the most stable structure of TmSi n and their anions has been calculated to examine relative stability.

  19. Lattice and Valence Electronic Structures of Crystalline Octahedral Molybdenum Halide Clusters-Based Compounds, Cs2[Mo6X14] (X = Cl, Br, I), Studied by Density Functional Theory Calculations.

    Science.gov (United States)

    Saito, Norio; Cordier, Stéphane; Lemoine, Pierric; Ohsawa, Takeo; Wada, Yoshiki; Grasset, Fabien; Cross, Jeffrey S; Ohashi, Naoki

    2017-06-05

    The electronic and crystal structures of Cs 2 [Mo 6 X 14 ] (X = Cl, Br, I) cluster-based compounds were investigated by density functional theory (DFT) simulations and experimental methods such as powder X-ray diffraction, ultraviolet-visible spectroscopy, and X-ray photoemission spectroscopy (XPS). The experimentally determined lattice parameters were in good agreement with theoretically optimized ones, indicating the usefulness of DFT calculations for the structural investigation of these clusters. The calculated band gaps of these compounds reproduced those experimentally determined by UV-vis reflectance within an error of a few tenths of an eV. Core-level XPS and effective charge analyses indicated bonding states of the halogens changed according to their sites. The XPS valence spectra were fairly well reproduced by simulations based on the projected electron density of states weighted with cross sections of Al K α , suggesting that DFT calculations can predict the electronic properties of metal-cluster-based crystals with good accuracy.

  20. Effect of dose and size on defect engineering in carbon cluster implanted silicon wafers

    Science.gov (United States)

    Okuyama, Ryosuke; Masada, Ayumi; Shigematsu, Satoshi; Kadono, Takeshi; Hirose, Ryo; Koga, Yoshihiro; Okuda, Hidehiko; Kurita, Kazunari

    2018-01-01

    Carbon-cluster-ion-implanted defects were investigated by high-resolution cross-sectional transmission electron microscopy toward achieving high-performance CMOS image sensors. We revealed that implantation damage formation in the silicon wafer bulk significantly differs between carbon-cluster and monomer ions after implantation. After epitaxial growth, small and large defects were observed in the implanted region of carbon clusters. The electron diffraction pattern of both small and large defects exhibits that from bulk crystalline silicon in the implanted region. On the one hand, we assumed that the silicon carbide structure was not formed in the implanted region, and small defects formed because of the complex of carbon and interstitial silicon. On the other hand, large defects were hypothesized to originate from the recrystallization of the amorphous layer formed by high-dose carbon-cluster implantation. These defects are considered to contribute to the powerful gettering capability required for high-performance CMOS image sensors.