WorldWideScience

Sample records for atomic structure progress

  1. Progress in atomic spectroscopy

    International Nuclear Information System (INIS)

    Beyer, H.J.; Kleinpoppen, H.

    1984-01-01

    This book presents reviews by leading experts in the field covering areas of research at the forefront of atomic spectroscopy. Topics considered include the k ordering of atomic structure, multiconfiguration Hartree-Fock calculations for complex atoms, new methods in high-resolution laser spectroscopy, resonance ionization spectroscopy (inert atom detection), trapped ion spectroscopy, high-magnetic-field atomic physics, the effects of magnetic and electric fields on highly excited atoms, x rays from superheavy collision systems, recoil ion spectroscopy with heavy ions, investigations of superheavy quasi-atoms via spectroscopy of electron rays and positrons, impact ionization by fast projectiles, and amplitudes and state parameters from ion- and atom-atom excitation processes

  2. Atomic energy for progress

    International Nuclear Information System (INIS)

    1974-01-01

    The film discusses the functions and activities of the Philippine Atomic Energy Commission. Shown are the applications of atomic energy in research, agriculture, engineering, industry and medicine, as well as the construction of the research reactor and its inauguration by President Marcos

  3. Atomic structures and compositions of internal interfaces. Progress report, September 1, 1991--August 31, 1992

    Energy Technology Data Exchange (ETDEWEB)

    Seidman, D.N. [Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering; Merkle, K.L. [Argonne National Lab., IL (United States)

    1992-03-01

    This research program addresses fundamental questions concerning the relationships between atomic structures and chemical compositions of metal/ceramic heterophase interfaces. The chemical composition profile across a Cu/MgO {l_brace}111{r_brace}-type heterophase interface, produced by the internal oxidation of a Cu(Mg) single phase alloy, is measured via atom-probe field-ion microscopy with a spatial resolution of 0.121 nm; this resolution is equal to the interplanar space of the {l_brace}222{r_brace} MgO planes. In particular, we demonstrate for the first time that the bonding across a Cu/MgO {l_brace}111{r_brace}-type heterophase interface, along a <111> direction common to both the Cu matrix and an MgO precipitate, has the sequence Cu{vert_bar}O{vert_bar}Mg{hor_ellipsis} and not Cu{vert_bar}Mg{vert_bar}O{hor_ellipsis}; this result is achieved without any deconvolution of the experimental data. Before determining this chemical sequence it was established, via high resolution electron microscopy, that the morphology of an MgO precipitate in a Cu matrix is an octahedron faceted on {l_brace}111{r_brace} planes with a cube-on-cube relationship between a precipitate and the matrix. First results are also presented for the Ni/Cr{sub 2}O{sub 4} interface; for this system selected area atom probe microscopy was used to analyze this interface; Cr{sub 2}O{sub 4} precipitates are located in a field-ion microscope tip and a precipitate is brought into the tip region via a highly controlled electropolishing technique.

  4. Semiempirical studies of atomic structure. Progress report, 1 July 1980 to 30 June 1982

    International Nuclear Information System (INIS)

    Curtis, L.J.

    1982-01-01

    A program of semiempirical studies of the properties of the very heavy and very highly ionized atomic systems which often occur as contaminants in controlled fusion devices is being carried out. The high precision requirements for spectroscopic analysis of these systems can exceed the capabilities of present ab initio theoretical methods, but semiempirical approaches have been found that provide very accurate predictions. Empirical model parametrizations of existing data have revealed unexpected linearities that have been exploited to make extensive predictions along isoelectronic and homologous sequences. These empirical regularities also provide insight into the theoretical approximations that can be applied to these extremely relativistic atomic systems. Experimental measurements of the semiempirical predictions are carried out as part of the program, both to test the methods and to enlarge the data base

  5. Mesonic atoms. Technical progress report

    International Nuclear Information System (INIS)

    Kunselman, R.

    1981-01-01

    Research on mesic atoms during 1981 is reported. This includes measurement of x-rays from pionic hydrogen and pionic deuterium; muonic K, L, and M x-ray spectra of mercury 199 and mercury 201; and pionic chromium 54, scandium 45, vanadium 51, manganese 55, and iron

  6. Exotic atoms. Technical progress report

    International Nuclear Information System (INIS)

    Kunselman, R.

    1994-01-01

    The experiments use a variety of hydrogen isotopic mixtures to form solid targets for muons to produce muonic hydrogen isotope atoms that escape into vacuum. The method relies on transfer of the muon from a proton to either a deuteron or a triton. The resulting muonic deuterium or muonic tritium will not immediately thermalize because of the very low elastic cross sections (RT effect), and are emitted from the surface of the layer. A second solid hydrogen isotopic target is produced downstream on which the muonic hydrogen atom can react. Measurements which detect decay electrons, muonic x-rays, and fusion products have been used to study the processes of energy dependence of transfer, production rates, and muon molecular formation. The processes include muon catalyzed fusion of muonic tritium with deuterium which is the most possible candidate for energy production fusion. Our interest is the nuclear physics reaction rates and to use the muonic hydrogen isotopes in vacuum for energy level measurements. The method uses time of flight and is reminiscent of double scattering experiments. Two other experiments are in the development stages. First to measure the energy dependence of the Ramsauer-Townsend cross section in tritium where it has not been measured. The measurements would be compared to deuterium and calculations. Second, kaonic atoms, hypernuclei, and kaon-nucleon scattering at DAPHNE

  7. Energy-related atomic and molecular structure and scattering studies. Annual progress report, July 1, 1980-June 30, 1981

    International Nuclear Information System (INIS)

    Bederson, B.

    1981-02-01

    The basic goals of this program concern the experimental determination of properties of atoms and molecules and molecular clusters that are important in a wide range of energy-related processes, in particular, measurements of polarizabilities of highly polar molecules and their polymers, and of a number of important atomic elements distributed through the periodic table, as well as of the scattering of low-energy electrons by these same systems. The most significant scientific accomplishment of the program during the past year has been the completion of measurements of the dc electric dipole polarizabilities of a number of alkali halide dimers [(KCl) 2 , (RbCl) 2 , (CsCl) 2 , (KF) 2 , and (CsF) 2 ]. An experiment was completed to measure the total cross sections for the scattering of low-energy electrons by atomic lithium, a very significant experimental test of a relatively simple, many-body system, which is amenable to elaborate computational determination

  8. Hot atom chemistry: Three decades of progress

    International Nuclear Information System (INIS)

    Urch, D.S.

    1990-01-01

    The seminal experiments of Szilard and Chalmers indicated that the energy released in a nuclear transformation could be used to initiate chemical reaction. But basic studies of small molecules in the gas phase, from which reaction mechanisms could be elucidated, were not made until the late 50's. Since then theory and experiments have gone hand in hand in the study of the hot atom reactions of many recoil species. This review will present a broad overview of progress that has been made in understanding how the energy received by the atom (translation, ionization, electronic) in a nuclear transformation is used to drive chemical reactions. The limitations implied by concomitant radiation damage and ignorance of the exact state of the reacting species, upon fundamental studies and practical applications, will also be discussed

  9. Atomic and molecular science: progress and opportunities

    International Nuclear Information System (INIS)

    Mathur, D.

    2000-01-01

    In the contemporary scenario, atomic, molecular and optical (AMO) science focuses on the physical and chemical properties of the common building blocks of matter - atoms, molecules and light. The main characteristic of AMO science is that it is both an intellectually stimulating fundamental science and a powerful enabling science that supports an increasing number of other important areas of science and technology. In brief, the fundamental interests in atoms, molecules and clusters (as well as their ions) include studies of their structure and properties, their optical interactions, collisional properties, including quantum state-resolved studies, and interactions with external fields, solids and surfaces. Fundamental aspects of present-day optical sciences include studies of laser spectroscopy, nonlinear optics, quantum optics, optical interactions with condensed matter, ultrafast optics and coherent light sources. The enabling aspect of AMO science derives from efforts to control atoms, molecules, clusters, charged particles and light more precisely, to accurately to determine, experimentally and theoretically, their properties, and to invent new, methods of generating light with tailor-made properties

  10. Relativistic Collisions of Structured Atomic Particles

    CERN Document Server

    Voitkiv, Alexander

    2008-01-01

    The book reviews the progress achieved over the last decade in the study of collisions between an ion and an atom in which both the atomic particles carry electrons and can undergo transitions between their internal states -- including continua. It presents the detailed considerations of different theoretical approaches, that can be used to describe collisions of structured atomic particles for the very broad interval of impact energies ranging from 0.5--1 MeV/u till extreme relativistic energies where the collision velocity very closely approaches the speed of light.

  11. Coal anion structure and chemistry of coal alkylation. Fourth quarterly progress report, December 1, 1977--February 28, 1978. [Carbon atoms in butyl groups

    Energy Technology Data Exchange (ETDEWEB)

    Stock, L.M.

    1978-01-01

    Three research problems are in progress. First, work is progressing well concerning the methods appropriate for the reductive alkylation of Illinois No. 6 coal samples. We have investigated the influence of the leaving group on the conversion of the Illinois coal to a soluble material. We find that the n-butyl iodide is more effective than other n-butyl halides. Second, preliminary results have been obtained concerning the distribution of hydrogen and deuterium atoms in the reaction of Illinois No. 6 coal samples with perdeuteriotetralin at 400/sup 0/C. Third, the nuclear magnetic resonance spectra of appropriate model compounds with n-butyl groups have been tabulated for comparison with the spectroscopic results obtained from coal alkylation products. Fourth, the chromatographic procedures necessary for the separation of the coal samples are being developed.

  12. Atomic structure in black hole

    International Nuclear Information System (INIS)

    Nagatani, Yukinori

    2006-01-01

    We propose that any black hole has atomic structure in its inside and has no horizon as a model of black holes. Our proposal is founded on a mean field approximation of gravity. The structure of our model consists of a (charged) singularity at the center and quantum fluctuations of fields around the singularity, namely, it is quite similar to that of atoms. Any properties of black holes, e.g. entropy, can be explained by the model. The model naturally quantizes black holes. In particular, we find the minimum black hole, whose structure is similar to that of the hydrogen atom and whose Schwarzschild radius is approximately 1.1287 times the Planck length. Our approach is conceptually similar to Bohr's model of the atomic structure, and the concept of the minimum Schwarzschild radius is similar to that of the Bohr radius. The model predicts that black holes carry baryon number, and the baryon number is rapidly violated. This baryon number violation can be used as verification of the model. (author)

  13. Atomic physics center in 1972. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    Blanc, D

    1973-12-31

    The activities of the Toulouse Atomic Physics Center in 1972 are presented. Each research group of the atomic physics section is dealt with separately: atomic collisions, afterglow in gases, dc discharges in medium and high pressure gases, electric arcs, the physics of dielectrics, transport of radiation in matter, stimulated electronic emission, and pn semiconductor junctions. Because of its size, the aerosol and atmospheric exchanges section was not divided into different research groups; the work carried out by this section is presented as a single overall account. (auth)

  14. The Chip-Scale Atomic Clock - Recent Development Progress

    Science.gov (United States)

    2004-09-01

    35th Annual Precise Time and Time Interval (PTTI) Meeting 467 THE CHIP-SCALE ATOMIC CLOCK – RECENT DEVELOPMENT PROGRESS R. Lutwak ...1] R. Lutwak , et al., 2003, “The Chip-Scale Atomic Clock – Coherent Population Trapping vs. Conventional Interrogation,” in

  15. Progress of highly charged atomic physics at IMP

    International Nuclear Information System (INIS)

    Ma, X; Zhu, X L; Liu, H P; Li, B; Wei, B R; Sha, S; Cao, S P; Chen, L F; Zhang, S F; Feng, W T; Zhang, D C; Qian, D B

    2007-01-01

    The progress of atomic physics researches at the Institute of Modern Physics (IMP) is reviewed, covering the studies on ion-atom/molecule collisions, ion-cluster interaction, negative ion formation, state-selective electron capture studied by COLTRIMS, as well as the progress of a new experimental area dedicated for atomic researches at moderate energies, and the advances of the cooler storage rings at the Heavy Ion Research Facility in Lanzhou (HIRFL). New opportunities to study collision dynamics from femto-second to atto-second regime are opened based on the present facilities and the on-going projects

  16. Atomic energy for the peace and progress

    International Nuclear Information System (INIS)

    Solis, L.

    2000-06-01

    This document is a poster of the Commission of Atomic Energy of Costa Rica. In it some uses of atomic energy in Costa Rica, are mentioned. Some of them are: the technical cooperation, which has permitted to develop and to fortify the production and control of radio pharmaceuticals in the nuclear services of medicine. The diagnoses and medical processing, to acquire new equipment and to consolidate the maintenance and service of nuclear instrumentation. By means of technical of induced mutations, they have developed agricultural resistant varieties to the environmental conditions. Control of ripeness, genetic improvement of seeds, resistance to the illnesses and efficiency of the agronomic performance. The isotopic techniques of traces have great importance to evaluate the hydric resources, and their risk of contamination with toxic metals and pesticides. Nuclear techniques have been used to obtain information and to deepen in their knowledge. A laboratory of radiology control was established in the Technological Institute of Costa Rica, to give service to the industrial installations. To access the information of this field, the Nuclear Center of Information can be consulted, in the University of Costa Rica. (author) [es

  17. Current Capability of Atomic Structure Theory

    International Nuclear Information System (INIS)

    Kim, Yong Ki

    1993-01-01

    Current capability of atomic structure theory is reviewed, and advantages, disadvantages and major features of popular atomic structure codes described. Comparisons between theoretical and experimental data on transition energies and lifetimes of excited levels are presented to illustrate the current capability of atomic structure codes.

  18. Theoretical atomic and molecular physics: Progress report, July 1, 1988 through June 30, 1989

    International Nuclear Information System (INIS)

    Lane, N.F.

    1989-01-01

    The theoretical atomic and molecular physics program at Rice University emphasizes fundamental questions regarding the structure and collision dynamics of various atomic and molecular systems with some attention given to atomic processes at surfaces. Our activities have been centered on continuing the projects initiated last year as well as beginning some new studies. These include: differential elastic and charge-transfer scattering and alignment and orientation of the excited electron cloud in ion-atom, atom-atom and ion-molecule collisions, using a molecular-orbital representation and both semiclassical and quantal methods; quenching of low-lying Rydberg states of a sodium atom in a collision with a rare-gas atom, using a semiclassical representation; so far, target atoms He, Ne and Ar have been studied; chemiionization and ion-pair formation in a collision of a Li atom with a metastable He atom at intermediate collision energies, using a combination of quantal and semi-classical methods; Penning ionization of alkali atoms Na and K, using advanced Cl and Stieltjes imaging methods; radiative and nonradiative charge-transfer in He + + H collisions at ultra-low collision energies, using quantal methods; elastic and inelastic processes in electron-molecule collisions, using the continuum-multiple-scattering method; and inelastic collision processes in dense, high-temperature plasmas. Selected highlights of our research progress are briefly summarized in this paper

  19. Atomic probes of surface structure and dynamics

    International Nuclear Information System (INIS)

    Heller, E.J.; Jonsson, H.

    1992-01-01

    Progress for the period Sept. 15, 1992 to Sept. 14, 1993 is discussed. Semiclassical methods that will allow much faster and more accurate three-dimensional atom--surface scattering calculations, both elastic and inelastic, are being developed. The scattering of He atoms from buckyballs is being investigated as a test problem. Somewhat more detail is given on studies of He atom scattering from defective Pt surfaces. Molecular dynamics simulations of He + and Ar + ion sputtering of Pt surfaces are also being done. He atom scattering from Xe overlayers on metal surfaces and the thermalized dissociation of H 2 on Cu(110) are being studied. (R.W.R.) 64 refs

  20. Electronic structure of atoms: atomic spectroscopy information system

    International Nuclear Information System (INIS)

    Kazakov, V V; Kazakov, V G; Kovalev, V S; Meshkov, O I; Yatsenko, A S

    2017-01-01

    The article presents a Russian atomic spectroscopy, information system electronic structure of atoms (IS ESA) (http://grotrian.nsu.ru), and describes its main features and options to support research and training. The database contains over 234 000 records, great attention paid to experimental data and uniform filling of the database for all atomic numbers Z, including classified levels and transitions of rare earth and transuranic elements and their ions. Original means of visualization of scientific data in the form of spectrograms and Grotrian diagrams have been proposed. Presentation of spectral data in the form of interactive color charts facilitates understanding and analysis of properties of atomic systems. The use of the spectral data of the IS ESA together with its functionality is effective for solving various scientific problems and training of specialists. (paper)

  1. Electronic structure of atoms: atomic spectroscopy information system

    Science.gov (United States)

    Kazakov, V. V.; Kazakov, V. G.; Kovalev, V. S.; Meshkov, O. I.; Yatsenko, A. S.

    2017-10-01

    The article presents a Russian atomic spectroscopy, information system electronic structure of atoms (IS ESA) (http://grotrian.nsu.ru), and describes its main features and options to support research and training. The database contains over 234 000 records, great attention paid to experimental data and uniform filling of the database for all atomic numbers Z, including classified levels and transitions of rare earth and transuranic elements and their ions. Original means of visualization of scientific data in the form of spectrograms and Grotrian diagrams have been proposed. Presentation of spectral data in the form of interactive color charts facilitates understanding and analysis of properties of atomic systems. The use of the spectral data of the IS ESA together with its functionality is effective for solving various scientific problems and training of specialists.

  2. Recent progress in the studies of atomic spectra and transition probabilities by beam-foil spectroscopy

    International Nuclear Information System (INIS)

    Martinson, I.

    1982-01-01

    A review is given of recent studies of atomic structure (in particular atomic spectra, energy levels and transition probabilities) using fast beams from ion accelerators. Thanks to improved spectral resolution detailed and quite accurate studies of energy levels are now possible, a number of such results will be discussed. The non-autoionizing, multiply excited levels in atoms and ions (including negative ions) are being vigorously investigated at present, some new results will be reported. The accuracy in lifetime determinations continues to improve, and several new ways for reduction of cascading effects have been developed. Some selected examples of recent progress in lifetime measurements are also included. (orig.)

  3. High resolution atomic spectra of rare earths : progress report

    International Nuclear Information System (INIS)

    Saksena, G.D.; Ahmad, S.A.

    1976-01-01

    High resolution studies of atomic spectra of neodymium and gadolinium are being carried out on a recording Fabry-Perot spectrometer. The present progress report concerns work done on new assignments as well as confirmation of recently assigned electronic configurations and evaluation of isotope shifts of energy levels which have been possible from the isotope shift data obtained for several transitions of NdI, NdII and GdI, GdII respectively. (author)

  4. Atomic physics. Introduction to quantum physics and structure of the atomic system. 2. ed.

    International Nuclear Information System (INIS)

    Cagnac, Bernard; Pebay-Peyroula, J.-C.

    1975-01-01

    This lecture is intended for providing experimental foundations to the basic principles of quantum mechanics, from descriptions of some characteristic experiments which emphasize the limitations of the classical theory. The basic laws that govern the internal structure of atomic systems are exposed (waves and photons, the planetary model and principal quantum number, and the spatial classification of kinetic momenta and magnetic moments). Experimental studies presently in progress are reviewed and their aims are outlined [fr

  5. Relativistic many-body theory of atomic structures

    International Nuclear Information System (INIS)

    Cheng, K.T.

    1983-01-01

    The main objective of this program is to improve our understanding of the effect of relativity and electron correlations on atomic processes. Current efforts include hyperfine structure (hfs) studies using the multiconfiguration Dirac-Fock (MCDF) technique. Atomic hfs are known to be sensitive to relativity and electron correlations, and provide important tests of relativistic atomic many-body theories. Preliminary results on the hfs of the 4f 12 3 H ground state of 68 Er 167 are shown and are in good agreement with experiment. This shows that the MCDF technique can be an efficient and powerful method for atomic hfs studies. Further tests of this method are in progress. We are also studying the absorption spectra for Xe-like ions in the region of 4d → nf, epsilonf transitions

  6. Atomic and molecular sciences. Progress report No. 8, April 1, 1981-March 31, 1982

    International Nuclear Information System (INIS)

    Walters, G.K.; Lane, N.F.

    1981-01-01

    The atomic and molecular physics program at Rice University addresses fundamental problems in structure, radiation-induced gas- and condensed-phase reaction kinetics and dynamics, and the mutual interactions of radiation, atoms, molecules, electrons and ions, particularly in highly unusual or exotic environments. The program emphasizes fundamental studies relating to new sources of energy, with close interaction between experimental and theoretical aspects of the research. Progress in the experimental program is reported in two principal areas, A) time resolved spectroscopy, and B) reactions in a flowing helium afterglow

  7. Recent progress on borophene: Growth and structures

    Science.gov (United States)

    Kong, Longjuan; Wu, Kehui; Chen, Lan

    2018-06-01

    Boron is the neighbor of carbon on the periodic table and exhibits unusual physical characteristics derived from electron-deficient, highly delocalized covalent bonds. As the nearest neighbor of carbon, boron is in many ways similar to carbon, such as having a short covalent radius and the flexibility to adopt sp 2 hybridization. Hence, boron could be capable of forming monolayer structural analogues of graphene. Although many theoretical papers have reported finding two-dimensional allotropes of boron, there had been no experimental evidence for such atom-thin boron nanostructures until 2016. Recently, the successful synthesis of single-layer boron (referred to as borophene) on the Ag(111) substrate opens the era of boron nanostructures. In this brief review, we will discuss the progress that has been made on borophene in terms of synthetic techniques, characterizations and the atomic models. However, borophene is just in infancy; more efforts are expected to be made in future on the controlled synthesis of quality samples and tailoring its physical properties.

  8. Semiempirical studies of atomic structure

    International Nuclear Information System (INIS)

    Curtis, L.J.

    1992-01-01

    The energy level structure, transition probabilities, and general spectroscopic properties of highly ionized many-electron systems are studied through the combined use of sensitive semiempirical data systematizations, selected precision experimental measurements, and specialized theoretical computations. Measurements are made primarily through the use of fast ion beam excitation methods, which are combined with available data from laser-and tokamak-produced plasmas, astrophysical sources, and conventional light sources. The experimental studies are strengthened through large-scale ab initio calculations. Typical examples are the following: lifetime measurements in the neon isoelectronic sequence; multiplexed decay curve measurements of Li-like Si XII; and isoelectronic specification of intershell resonance and intercombination decay rates using measured transition probabilities and spectroscopically determined singlet-mixing amplitudes

  9. Exotic atoms: Hadronic and muonic atoms 1969--1997. Technical progress report, February 1, 1996--August 31, 1997

    International Nuclear Information System (INIS)

    Kunselman, R.

    1997-01-01

    Since this is a terminal progress-report it is a synopsis over the total time of the grant. The author has utilized exotic hadronic and muonic atoms as tools to access information concerning questions to do with particle, nuclear, and atomic physics. The information has answered fundamental questions about lepton conservations, quark models, tests of the CPT theorem, QED energies, and nuclear structure. The present experiments involve reactions with a variety of hydrogen isotopic mixtures to form solid targets to produce muonic hydrogen isotope atoms. The method relies on muon capture by a proton and transfer of the muon from the proton to a deuteron or a triton. The resulting muonic deuterium or muonic tritium will not immediately thermalize because of the very low elastic cross sections of the Ramsauer-Townsend effect, and are emitted from the surface of the layer and escape into a vacuum region. A second solid hydrogen isotopic target is produced downstream on which the muonic hydrogen atom can react and the time of flight measured

  10. Recent progress in electron scattering from atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Brunger, M. J. [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia and Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur (Malaysia); Buckman, S. J. [Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur, Malaysia and Centre for Antimatter-Matter Studies, AMPL, Australian National University, Canberra, ACT 0200 (Australia); Sullivan, J. P.; Palihawadana, P. [Centre for Antimatter-Matter Studies, AMPL, Australian National University, Canberra, ACT 0200 (Australia); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Chiari, L.; Pettifer, Z. [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Silva, G. B. da [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia and Universidade Federal de Mato Grosso, Barra do Garças, Mato Grosso (Brazil); Lopes, M. C. A. [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia and Departamento de Fisica, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Duque, H. V. [Departamento de Fisica, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Masin, Z.; Gorfinkiel, J. D. [Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes, MK7 6AA (United Kingdom); Garcia, G. [Instituto de Fisica Fundamental, CSIC, Madrid E-28006 (Spain); Hoshino, M.; Tanaka, H. [Department of Physics, Sophia University, Tokyo, 102-8554 (Japan); Limão-Vieira, P. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

    2014-03-05

    We present and discuss recent results, both experimental and theoretical (where possible), for electron impact excitation of the 3s[3/2 ]{sub 1} and 3s′[1/2 ]{sub 1} electronic states in neon, elastic electron scattering from the structurally similar molecules benzene, pyrazine, and 1,4-dioxane and excitation of the electronic states of the important bio-molecule analogue α-tetrahydrofurfuryl alcohol. While comparison between theoretical and experimental results suggests that benchmarked cross sections for electron scattering from atoms is feasible in the near-term, significant further theoretical development for electron-molecule collisions, particularly in respect to discrete excitation processes, is still required.

  11. The atomic structure of transition metal clusters

    International Nuclear Information System (INIS)

    Riley, S.J.

    1995-01-01

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

  12. On the atomic shell structure calculation (1)

    International Nuclear Information System (INIS)

    Choe Sun Chol

    1986-01-01

    We have considered the problem of atomic shell structure calculation using operator technique. We introduce reduced matrix elements of annihilation operators according to eg. (4). The normalized basis function is denoted as || ...>. The reduced matrix elements of the pair annihilation operators are expressed throw one-electron matrix elements. Some numerical results are represented and the problem of sign assignment is discussed. (author)

  13. Relativistic atomic structure: past, present and future

    International Nuclear Information System (INIS)

    Grant, I P

    2010-01-01

    Developments in a relativistic atomic structure have been driven by a combination of advances in experimental methods, in the theory of quantum electrodynamics, in numerical algorithms, computer hardware and software. Today's programs are still in many respects 'legacy codes' containing many features going back nearly half a century. It is time for a rethink.

  14. Atomic Reference Data for Electronic Structure Calculations

    CERN Document Server

    Kotochigova, S; Shirley, E L

    We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).

  15. Reference Structures: Stagnation, Progress, and Future Challenges.

    Science.gov (United States)

    Greenberg, Jane

    1997-01-01

    Assesses the current state of reference structures in online public access catalogs (OPACs) in a framework defined by stagnation, progress, and future challenges. Outlines six areas for reference structure development. Twenty figures provide illustrations. (AEF)

  16. Progress in the Correlative Atomic Force Microscopy and Optical Microscopy

    Directory of Open Access Journals (Sweden)

    Lulu Zhou

    2017-04-01

    Full Text Available Atomic force microscopy (AFM has evolved from the originally morphological imaging technique to a powerful and multifunctional technique for manipulating and detecting the interactions between molecules at nanometer resolution. However, AFM cannot provide the precise information of synchronized molecular groups and has many shortcomings in the aspects of determining the mechanism of the interactions and the elaborate structure due to the limitations of the technology, itself, such as non-specificity and low imaging speed. To overcome the technical limitations, it is necessary to combine AFM with other complementary techniques, such as fluorescence microscopy. The combination of several complementary techniques in one instrument has increasingly become a vital approach to investigate the details of the interactions among molecules and molecular dynamics. In this review, we reported the principles of AFM and optical microscopy, such as confocal microscopy and single-molecule localization microscopy, and focused on the development and use of correlative AFM and optical microscopy.

  17. An Atomic Data and Analysis Structure

    International Nuclear Information System (INIS)

    Summers, Hugh P.

    2000-01-01

    The Atomic Data and Analysis Structure (ADAS) Project is a shared activity of a world-wide consortium of fusion and astrophysical laboratories directed at developing and maintaining a common approach to analysing and modelling the radiating properties of plasmas. The origin and objectives of ADAS and the organization of its codes and data collections outlined. Current special projects in the ADAS Project work-plans are listed and an illustration given of ADAS at work. (author)

  18. Structural reliability of atomic power plant

    International Nuclear Information System (INIS)

    Klemin, A.I.; Polyakov, E.F.

    1980-01-01

    In 1978 the first specialized technical manual ''Technique of Calculating the Structural Reliability of an Atomic Power Plant and Its Systems in the Design Stage'' was developed. The present article contains information about the main characteristics and capabilities of the manual. The manual gives recommendations concerning the calculations of the reliability of such specific systems as the reactor control and safety system, the system of instrumentation and automatic control, and safety systems. 2 refs

  19. Antiprotonic Radioactive Atom for Nuclear Structure Studies

    International Nuclear Information System (INIS)

    Wada, M.; Yamazaki, Y.

    2005-01-01

    A future experiment to synthesize antiprotonic radioactive nuclear ions is proposed for nuclear structure studies. Antiprotonic radioactive nuclear atom can be synthesized in a nested Penning trap where a cloud of antiprotons is prestored and slow radioactive nuclear ions are bunch-injected into the trap. By observing of the ratio of π+ and π- produced in the annihilation process, we can deduce the different abundance of protons and neutrons at the surface of the nuclei. The proposed method would provide a unique probe for investigating the nuclear structure of unstable nuclei

  20. Diamond surface: atomic and electronic structure

    International Nuclear Information System (INIS)

    Pate, B.B.

    1984-01-01

    Experimental studies of the diamond surface (with primary emphasis on the (111) surface) are presented. Aspects of the diamond surface which are addressed include (1) the electronic structure, (2) the atomic structure, and (3) the effect of termination of the lattice by foreign atoms. Limited studies of graphite are discussed for comparison with the diamond results. Experimental results from valence band and core level photoemission spectroscopy (PES), Auger electron spectroscopy (AES), low energy electron diffraction (LEED), and carbon 1s near edge x-ray absorption fine structure (NEXAFS) spectroscopy (both the total electron yield (TEY) and Auger electron yield (AEY) techniques) are used to study and characterize both the clean and hydrogenated surface. In addition, the interaction of hydrogen with the diamond surface is examined using results from vibrational high resolution low energy electron loss spectroscopy (in collaboration with Waclawski, Pierce, Swanson, and Celotta at the National Bureau of Standards) and photon stimulated ion desorption (PSID) yield at photon energies near the carbon k-edge (hv greater than or equal to 280 eV). Both EELS and PSID verify that the mechanically polished 1 x 1 surface is hydrogen terminated and also that the reconstructed surface is hydrogen free. The (111) 2 x 2/2 x 1 reconstructed surface is obtained from the hydrogenated (111) 1 x 1:H surface by annealing to approx. = 1000 0 C. We observe occupied intrinsic surface states and a surface chemical shift (0.95 +- 0.1 eV) to lower binding energy of the carbon 1s level on the hydrogen-free reconstructed surface. Atomic hydrogen is found to be reactive with the reconstructed surface, while molecular hydrogen is relatively inert. Exposure of the reconstructed surface to atomic hydrogen results in chemisorption of hydrogen and removal of the intrinsic surface state emission in and near the band gap region

  1. Recent progress of atomic layer deposition on polymeric materials

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Hong Chen; Ye, Enyi [Institute of Materials Research and Engineering, A*STAR (Agency for Science, Technology and Research), 2 Fusionopolis Way, Innovis, #08-03, Singapore 138634 (Singapore); Li, Zibiao, E-mail: lizb@imre.a-star.edu.sg [Institute of Materials Research and Engineering, A*STAR (Agency for Science, Technology and Research), 2 Fusionopolis Way, Innovis, #08-03, Singapore 138634 (Singapore); Han, Ming-Yong [Institute of Materials Research and Engineering, A*STAR (Agency for Science, Technology and Research), 2 Fusionopolis Way, Innovis, #08-03, Singapore 138634 (Singapore); Loh, Xian Jun, E-mail: lohxj@imre.a-star.edu.sg [Institute of Materials Research and Engineering, A*STAR (Agency for Science, Technology and Research), 2 Fusionopolis Way, Innovis, #08-03, Singapore 138634 (Singapore); Department of Materials Science and Engineering, National University of Singapore, Singapore 117574 (Singapore); Singapore Eye Research Institute, 20 College Road, Singapore 169856 (Singapore)

    2017-01-01

    As a very promising surface coating technology, atomic layer deposition (ALD) can be used to modify the surfaces of polymeric materials for improving their functions and expanding their application areas. Polymeric materials vary in surface functional groups (number and type), surface morphology and internal structure, and thus ALD deposition conditions that typically work on a normal solid surface, usually do not work on a polymeric material surface. To date, a large variety of research has been carried out to investigate ALD deposition on various polymeric materials. This paper aims to provide an in-depth review of ALD deposition on polymeric materials and its applications. Through this review, we will provide a better understanding of surface chemistry and reaction mechanism for controlled surface modification of polymeric materials by ALD. The integrated knowledge can aid in devising an improved way in the reaction between reactant precursors and polymer functional groups/polymer backbones, which will in turn open new opportunities in processing ALD materials for better inorganic/organic film integration and potential applications. - Highlights: • ALD deposition on different natural and synthetic polymer materials • Reaction mechanism based on the surface functional groups of polymers • Application of ALD-modified polymers in different fields.

  2. Progress in reassessment of atomic bomb radiation dosimetry

    International Nuclear Information System (INIS)

    Kerr, G.D.

    1985-01-01

    Studies for reassessment of A-bomb radiation dosimetry in Hiroshima and Nagasaki are underway in both Japan and the US. The progress made in various reassessment studies has been reported at several US-Japan joint workshops. The medical follow-up studies by the RERF provide data on dose-related parameters such as the location of the survivors and their shielding by surrounding structures at the times of the bombings. To make accurate estimates of the radiation dose for individual survivors in the two cities, they need reliable information concerning (a) the hypocenters and burst heights of the bombs, (b) the energy yields of the bombs and the source terms for the initial radiations from the bombs, (c) the atmospheric radiation transport to determine the initial radiation fields at the location of the survivors, (d) the attenuation factors for shielding afforded by structures and terrain, and (e) the shielding of specific organs by overlying tissues of the body. A computer code combining the above elements has been installed at the RERF and used in a preliminary reassessment of radiation doses to survivors who were indoors, shielded by houses at the times of the bombings. These results will be presented and discussed. The discussions will be focused, however, on specific areas where binational agreement has been reached and on specific areas where additional work is needed before the reassessment can be considered final

  3. Atoms

    International Nuclear Information System (INIS)

    Fuchs, Alain; Villani, Cedric; Guthleben, Denis; Leduc, Michele; Brenner, Anastasios; Pouthas, Joel; Perrin, Jean

    2014-01-01

    Completed by recent contributions on various topics (atoms and the Brownian motion, the career of Jean Perrin, the evolution of atomic physics since Jean Perrin, relationship between scientific atomism and philosophical atomism), this book is a reprint of a book published at the beginning of the twentieth century in which the author addressed the relationship between atomic theory and chemistry (molecules, atoms, the Avogadro hypothesis, molecule structures, solutes, upper limits of molecular quantities), molecular agitation (molecule velocity, molecule rotation or vibration, molecular free range), the Brownian motion and emulsions (history and general features, statistical equilibrium of emulsions), the laws of the Brownian motion (Einstein's theory, experimental control), fluctuations (the theory of Smoluchowski), light and quanta (black body, extension of quantum theory), the electricity atom, the atom genesis and destruction (transmutations, atom counting)

  4. Local atomic structure of α-Pu

    International Nuclear Information System (INIS)

    Espinosa, F. J.; Villella, P.; Lashley, J. C.; Conradson, S. D.; Cox, L. E.; Martinez, R.; Martinez, B.; Morales, L.; Terry, J.; Pereyra, R. A.

    2001-01-01

    The local atomic structure of α-Pu was investigated using x-ray absorption fine structure (XAFS) spectroscopy. XAFS spectra were obtained for a zone-refined α-Pu and the results were compared to 32-year-old and Ce-doped (0.34 at.%) samples. X-ray diffraction (XRD) patterns were also measured for the zone-refined and 32-year-old materials. The extent of the Bragg peaks showed that amorphization of the 32-year-old sample had not occurred despite the prolonged exposure to self-radiation. Analogous to metastable δ-Pu alloys, the local atomic structure around Pu for the zone-refined material shows the possible presence of noncrystallographic Pu-Pu distances. Conversely, the Ce and the 32-year-old sample show no evidence for such noncrystallographic distances. Disorder in the Pu local environment was found to be impurity dependent. The Ce-doped sample presented a larger Pu-Pu nearest neighbor disorder than the aged sample, although the total amount of Am, U, and He impurities was actually higher in the aged sample. The local environment around U and Ce impurities is consistent with these elements being in substitutional lattice sites. In addition, U and Ce do not introduce significant lattice distortion to their nearest neighbors. This is consistent with disorder being more related to the perturbation of the coupling between the electronic and crystal structure, or the Peierls--Jahn-Teller distortion that generates the monoclinic α-Pu structure, and less to strain fields produced in the vicinity of the impurities

  5. Theoretical nuclear structure. Progress report for 1997

    International Nuclear Information System (INIS)

    Nazarewicz, W.; Strayer, M.R.

    1997-01-01

    This research effort is directed toward theoretical support and guidance for the fields of radioactive ion beam physics, gamma-ray spectroscopy, and the interface between nuclear structure and nuclear astrophysics. The authors report substantial progress in all these areas. One measure of progress is publications and invited material. The research described here has led to more than 25 papers that are published, accepted, or submitted to refereed journals, and to 25 invited presentations at conferences and workshops

  6. Atomic structures and compositions of internal interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Seidman, D.N. (Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering); Merkle, K.L. (Argonne National Lab., IL (United States))

    1992-03-01

    This research program addresses fundamental questions concerning the relationships between atomic structures and chemical compositions of metal/ceramic heterophase interfaces. The chemical composition profile across a Cu/MgO {l brace}111{r brace}-type heterophase interface, produced by the internal oxidation of a Cu(Mg) single phase alloy, is measured via atom-probe field-ion microscopy with a spatial resolution of 0.121 nm; this resolution is equal to the interplanar space of the {l brace}222{r brace} MgO planes. In particular, we demonstrate for the first time that the bonding across a Cu/MgO {l brace}111{r brace}-type heterophase interface, along a <111> direction common to both the Cu matrix and an MgO precipitate, has the sequence Cu{vert bar}O{vert bar}Mg{hor ellipsis} and not Cu{vert bar}Mg{vert bar}O{hor ellipsis}; this result is achieved without any deconvolution of the experimental data. Before determining this chemical sequence it was established, via high resolution electron microscopy, that the morphology of an MgO precipitate in a Cu matrix is an octahedron faceted on {l brace}111{r brace} planes with a cube-on-cube relationship between a precipitate and the matrix. First results are also presented for the Ni/Cr{sub 2}O{sub 4} interface; for this system selected area atom probe microscopy was used to analyze this interface; Cr{sub 2}O{sub 4} precipitates are located in a field-ion microscope tip and a precipitate is brought into the tip region via a highly controlled electropolishing technique.

  7. Self-consistent calculation of atomic structure for mixture

    International Nuclear Information System (INIS)

    Meng Xujun; Bai Yun; Sun Yongsheng; Zhang Jinglin; Zong Xiaoping

    2000-01-01

    Based on relativistic Hartree-Fock-Slater self-consistent average atomic model, atomic structure for mixture is studied by summing up component volumes in mixture. Algorithmic procedure for solving both the group of Thomas-Fermi equations and the self-consistent atomic structure is presented in detail, and, some numerical results are discussed

  8. Atomic physics with highly charged ions. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    Richard, P.

    1994-08-01

    The study of inelastic collision phenomena with highly charged projectile ions and the interpretation of spectral features resulting from these collisions remain as the major focal points in the atomic physics research at the J.R. Macdonald Laboratory, Kansas State University, Manhattan, Kansas. The title of the research project, ``Atomic Physics with Highly Charged Ions,`` speaks to these points. The experimental work in the past few years has divided into collisions at high velocity using the primary beams from the tandem and LINAC accelerators and collisions at low velocity using the CRYEBIS facility. Theoretical calculations have been performed to accurately describe inelastic scattering processes of the one-electron and many-electron type, and to accurately predict atomic transition energies and intensities for x rays and Auger electrons. Brief research summaries are given for the following: (1) electron production in ion-atom collisions; (2) role of electron-electron interactions in two-electron processes; (3) multi-electron processes; (4) collisions with excited, aligned, Rydberg targets; (5) ion-ion collisions; (6) ion-molecule collisions; (7) ion-atom collision theory; and (8) ion-surface interactions.

  9. On-line system for investigation of atomic structure

    International Nuclear Information System (INIS)

    Amus'ya, M.Ya.; Chernysheva, L.V.

    1983-01-01

    A description of the on-line ATOM system is presented that enables to investigate the structure of atomic electron shells and their interactions with different scattering particles-electrons, positronse photons, mesons - with the use of computerized numerical solutions. The problem is stated along with mathematical description of atomic properties including theoretical and numerical models for each investigated physical process. The ATOM system structure is considered. The Hartree-Fock method is used to determine the wave functions of the ground and excited atomic states. The programs are written in the ALGOL langauge. Different atomic characteristics were possible to be calculated for the first time with an accuracy exceeding an experimental one

  10. Electronic structure of super heavy atoms revisited

    International Nuclear Information System (INIS)

    Gitman, D M; Levin, A D; Tyutin, I V; Voronov, B L

    2013-01-01

    The electronic structure of an atom with Z ⩽ Z c = 137 can be described by the Dirac equation with the Coulomb field of a point charge Ze. It was believed that the Dirac equation with Z > Z c poses difficulties because the formula for the lower energy level of the Dirac Hamiltonian formally gives imaginary eigenvalues. But a strict mathematical consideration shows that difficulties with the electronic spectrum for Z > Z c do not arise if the Dirac Hamiltonian is correctly defined as a self-adjoint operator. In this paper, we briefly summarize the main physical results of that consideration in a form suitable for physicists with some additional new details and numerical calculations of the electronic spectra. (comment)

  11. Scientists credit `Atoms for Peace' for progress on energy, security

    CERN Multimedia

    Jones, D

    2003-01-01

    "Fifty years after President Eisenhower unveiled his plan for developing peaceful uses for nuclear fission, the scientific advances spawned by his Atoms for Peace program have made possible major advances in energy and national security, a panel of physicists said last week" (1 page).

  12. Kinetics of elementary atom and radical reactions: Progress report

    International Nuclear Information System (INIS)

    Gordon, R.J.

    1986-01-01

    Our research program is concerned with the kinetics of elementary gas phase reactions and energy transfer involving polyatomic molecules. We report here on three ongoing projects: The reaction of oxygen atoms with hydrogen molecules, the electronic relaxation of NH radicals, and the vibrational relaxation of highly excited SF 6 molecules. 10 refs., 5 figs

  13. Structurally uniform and atomically precise carbon nanostructures

    Science.gov (United States)

    Segawa, Yasutomo; Ito, Hideto; Itami, Kenichiro

    2016-01-01

    Nanometre-sized carbon materials consisting of benzene units oriented in unique geometric patterns, hereafter named nanocarbons, conduct electricity, absorb and emit light, and exhibit interesting magnetic properties. Spherical fullerene C60, cylindrical carbon nanotubes and sheet-like graphene are representative forms of nanocarbons, and theoretical simulations have predicted several exotic 3D nanocarbon structures. At present, synthetic routes to nanocarbons mainly lead to mixtures of molecules with a range of different structures and properties, which cannot be easily separated or refined into pure forms. Some researchers believe that it is impossible to synthesize these materials in a precise manner. Obtaining ‘pure’ nanocarbons is a great challenge in the field of nanocarbon science, and the construction of structurally uniform nanocarbons, ideally as single molecules, is crucial for the development of functional materials in nanotechnology, electronics, optics and biomedical applications. This Review highlights the organic chemistry approach — more specifically, bottom-up construction with atomic precision — that is currently the most promising strategy towards this end.

  14. Atomic probes of surface structure and dynamics

    International Nuclear Information System (INIS)

    Heller, E.J.; Jonsson, H.

    1992-01-01

    The following were studied: New semiclassical method for scattering calculations, He atom scattering from defective Pt surfaces, He atom scattering from Xe overlayers, thermal dissociation of H 2 on Cu(110), spin flip scattering of atoms from surfaces, and Car-Parrinello simulations of surface processes

  15. Influence of the atomic structure on the quantum state of sputtered Ir atoms

    International Nuclear Information System (INIS)

    Bastiaansen, J.; Philipsen, V.; Lievens, P.; Silverans, R.E.; Vandeweert, E.

    2004-01-01

    The probability of the ejection of a neutral atom in a specific quantum state after keV-ion beam sputtering is often interpreted in terms of the interaction between the atomic states of the escaping atom and the electronic states of the solid. In this work, we examined this interplay in the sputtering of iridium as this element has--unlike the elements employed in previous investigations--a complex atomic structure due to strong configuration interactions. Double-resonant two-photon laser ionization is used to probe the sputtered Ir atoms yielding information about the probability for an ejected atom to populate a specific atomic state and its escape velocity. The qualitative features of the corresponding population partition and state-selective velocity distributions show the influence of the excitation energy and the electronic structure of the different atomic states. A comparison is made between the experimental data and predictions from the resonant electron transfer description

  16. Diagnosing Students’ conception on atomic structure using open ended questions

    Science.gov (United States)

    Fitriza, Z.; Gazali, F.

    2018-05-01

    This study aims to diagnose students’ conception on atomic structure concepts using open ended questions. For this reason, a 7 items of assay test was administered to 135 senior high school students from different schools in West Sumatera. The data were collected using a an open ended test which is covering the concept used in the topic Atomic Structure. The open ended test of students’ conceptual was developed to identify the alternative conceptions that student might have regarding the concepts in Atomic Structure, to measure the level of students’ conceptions, and the way of students’ thinking concerning the concepts. The results showed that students find difficulties about some concepts of Atomic structure such as atom, atomic model, electron configuration, period and group.The result of this study illuminated the concepts to be underlined in developing teaching and learning approach concerning the topic of Atomic Structure.

  17. AtomDB Progress Report: Atomic data and new models for X-ray spectroscopy.

    Science.gov (United States)

    Smith, Randall K.; Foster, Adam; Brickhouse, Nancy S.; Stancil, Phillip C.; Cumbee, Renata; Mullen, Patrick Dean; AtomDB Team

    2018-06-01

    The AtomDB project collects atomic data from both theoretical and observational/experimental sources, providing both a convenient interface (http://www.atomdb.org/Webguide/webguide.php) as well as providing input to spectral models for many types of astrophysical X-ray plasmas. We have released several updates to AtomDB in response to the Hitomi data, including new data for the Fe K complex, and have expanded the range of models available in AtomDB to include the Kronos charge exchange models from Mullen at al. (2016, ApJS, 224, 2). Combined with the previous AtomDB charge exchange model (http://www.atomdb.org/CX/), these data enable a velocity-dependent model for X-ray and EUV charge exchange spectra. We also present a new Kappa-distribution spectral model, enabling plasmas with non-Maxwellian electron distributions to be modeled with AtomDB. Tools are provided within pyAtomDB to explore and exploit these new plasma models. This presentation will review these enhancements and describe plans for the new few years of database and code development in preparation for XARM, Athena, and (hopefully) Arcus.

  18. Theoretical studies of atomic transitions. Progress report, March 15, 1985-March 14, 1986

    International Nuclear Information System (INIS)

    Fischer, C.F.

    1986-01-01

    A brief description of the research program for atomic studies is given. The program includes an effort to combine the Multi-Configuration Hartree-Fock (MCHF) method with Many-Body Perturbation Theory and the development of a database system for atomic data generated by the atomic structure package. 6 refs

  19. Dye-sensitized solar cells: Atomic scale investigation of interface structure and dynamics

    International Nuclear Information System (INIS)

    Ma Wei; Zhang Fan; Meng Sheng

    2014-01-01

    Recent progress in dye-sensitized solar cells (DSC) research is reviewed, focusing on atomic-scale investigations of the interface electronic structures and dynamical processes, including the structure of dye adsorption onto TiO 2 , ultrafast electron injection, hot-electron injection, multiple-exciton generation, and electron—hole recombination. Advanced experimental techniques and theoretical approaches are briefly summarized, and then progressive achievements in photovoltaic device optimization based on insights from atomic scale investigations are introduced. Finally, some challenges and opportunities for further improvement of dye solar cells are presented. (invited review — international conference on nanoscience and technology, china 2013)

  20. Progress toward NLC / GLC prototype accelerator structures

    CERN Document Server

    Wang, J W; Arkan, T; Baboi, N; Boffo, C; Bowden, G B; Burke, D L; Carter, H; Chan, J; Cornuelle, J; Döbert, Steffen; Dolgashev, Valery A; Finley, D; Gonin, I; Higashi, Y; Higo, T; Jones, R M; Khabiboulline, T; Kume, T; Lewandowski, J; Li, Z; Miller, R H; Mishra, S; Morozumi, Y; Nantista, C; Pearson, C; Romanov, G; Ruth, Ronald D; Solyak, N; Tantawi, S; Toge, N; Ueno, K; Wilson, P B; Xiao, L

    2004-01-01

    The accelerator structure groups for NLC (Next Linear Collider) and GLC (Global Linear Colliders) have successfully collaborated on the research and development of a major series of advanced accelerator structures based on room-temperature technology at X-band frequency. The progress in design, simulation, microwave measurement and high gradient tests are summarized in this paper. The recent effort in design and fabrication of the accelerator structure prototype for the main linac is presented in detail including HOM (High Order Mode) suppression and couplers, fundamental mode couplers, optimized accelerator cavities as well as plans for future structures. We emphasize techniques to reduce the field on the surface of the copper structures (in order to achieve high accelerating gradients), limit the dipole wakefields (to relax alignment tolerance and prevent a beam break up instability) and improve shunt impedance (to reduce the RF power required).

  1. Big Atoms for Small Children: Building Atomic Models from Common Materials to Better Visualize and Conceptualize Atomic Structure

    Science.gov (United States)

    Cipolla, Laura; Ferrari, Lia A.

    2016-01-01

    A hands-on approach to introduce the chemical elements and the atomic structure to elementary/middle school students is described. The proposed classroom activity presents Bohr models of atoms using common and inexpensive materials, such as nested plastic balls, colored modeling clay, and small-sized pasta (or small plastic beads).

  2. Theoretical development of atomic structure: Past, present and future

    International Nuclear Information System (INIS)

    Tiwary, S.N.

    1994-11-01

    Theoretical development of atomic structure is briefly discussed. The role of correlation, relativity, quantum electrodynamic (QED), finite nuclear size (FNS) and parity nonconservation (PNC) in high precision theoretical investigation of properties of atomic and ionic systems is demonstrated. At present, we do not have a comprehensive and practical atomic structure theory which accounts all these physical effects on an equal footing. Suggestions are made for future directions. (author). 108 refs, 5 figs, 9 tabs

  3. Niels Bohr and the Atomic Structure

    Indian Academy of Sciences (India)

    IAS Admin

    principle with the restriction that no more than two electrons occupy a given ... displacement laws. Early in his ... The only difference between them is their atomic weight. F Soddy ... validity, Bohr took his theory to Rutherford. Unfortunately,.

  4. Electronic structure of fractionally nuclear charged atoms

    International Nuclear Information System (INIS)

    Pavao, Antonio C.; Bastos, Cristiano C.; Ferreira, Joacy V.

    2008-01-01

    Different properties of quark chemistry are studied by performing accurate ab initio Hartree- Fock calculations on fractionally nuclear charged atoms. Ground and first excited states of sodium atoms with quarks attached to the nucleus are obtained using CI calculations. It is suggested that the sodium 2 P -> 2 S electronic transition can be used as a guide in searching for unconfined quarks. Also, the variation of the binding electronic energy with nuclear charge in the isoelectronic series of fractionally nuclear charged atoms A ±2/3 and A ±1/3 (A = H, Li, Na, P and Ca) is analyzed. The present calculations suggest that unconfined colored particles have large appetite for heavy nuclei and that quark-antiquark pairs could be stabilized in presence of the atomic matter. (author)

  5. Determination of atomic cluster structure with cluster fusion algorithm

    DEFF Research Database (Denmark)

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

    2005-01-01

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

  6. Unraveling the atomic structure of ultrafine iron clusters

    KAUST Repository

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

    2012-01-01

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

  7. Atomic spectral-product representations of molecular electronic structure: metric matrices and atomic-product composition of molecular eigenfunctions.

    Science.gov (United States)

    Ben-Nun, M; Mills, J D; Hinde, R J; Winstead, C L; Boatz, J A; Gallup, G A; Langhoff, P W

    2009-07-02

    Recent progress is reported in development of ab initio computational methods for the electronic structures of molecules employing the many-electron eigenstates of constituent atoms in spectral-product forms. The approach provides a universal atomic-product description of the electronic structure of matter as an alternative to more commonly employed valence-bond- or molecular-orbital-based representations. The Hamiltonian matrix in this representation is seen to comprise a sum over atomic energies and a pairwise sum over Coulombic interaction terms that depend only on the separations of the individual atomic pairs. Overall electron antisymmetry can be enforced by unitary transformation when appropriate, rather than as a possibly encumbering or unnecessary global constraint. The matrix representative of the antisymmetrizer in the spectral-product basis, which is equivalent to the metric matrix of the corresponding explicitly antisymmetric basis, provides the required transformation to antisymmetric or linearly independent states after Hamiltonian evaluation. Particular attention is focused in the present report on properties of the metric matrix and on the atomic-product compositions of molecular eigenstates as described in the spectral-product representations. Illustrative calculations are reported for simple but prototypically important diatomic (H(2), CH) and triatomic (H(3), CH(2)) molecules employing algorithms and computer codes devised recently for this purpose. This particular implementation of the approach combines Slater-orbital-based one- and two-electron integral evaluations, valence-bond constructions of standard tableau functions and matrices, and transformations to atomic eigenstate-product representations. The calculated metric matrices and corresponding potential energy surfaces obtained in this way elucidate a number of aspects of the spectral-product development, including the nature of closure in the representation, the general redundancy or

  8. Structured mirror array for two-dimensional collimation of a chromium beam in atom lithography

    International Nuclear Information System (INIS)

    Zhang Wan-Jing; Ma Yan; Li Tong-Bao; Zhang Ping-Ping; Deng Xiao; Chen Sheng; Xiao Sheng-Wei

    2013-01-01

    Direct-write atom lithography, one of the potential nanofabrication techniques, is restricted by some difficulties in producing optical masks for the deposition of complex structures. In order to make further progress, a structured mirror array is developed to transversely collimate the chromium atomic beam in two dimensions. The best collimation is obtained when the laser red detunes by natural line-width of transition 7 S 3 → 7 P 0 4 of the chromium atom. The collimation ratio is 0.45 vertically (in x axis), and it is 0.55 horizontally (in y axis). The theoretical model is also simulated, and success of our structured mirror array is achieved. (atomic and molecular physics)

  9. Kinetic-energy density functional: Atoms and shell structure

    International Nuclear Information System (INIS)

    Garcia-Gonzalez, P.; Alvarellos, J.E.; Chacon, E.

    1996-01-01

    We present a nonlocal kinetic-energy functional which includes an anisotropic average of the density through a symmetrization procedure. This functional allows a better description of the nonlocal effects of the electron system. The main consequence of the symmetrization is the appearance of a clear shell structure in the atomic density profiles, obtained after the minimization of the total energy. Although previous results with some of the nonlocal kinetic functionals have given incipient structures for heavy atoms, only our functional shows a clear shell structure for most of the atoms. The atomic total energies have a good agreement with the exact calculations. Discussion of the chemical potential and the first ionization potential in atoms is included. The functional is also extended to spin-polarized systems. copyright 1996 The American Physical Society

  10. Internal structure of reactor building for Madras Atomic Power Project

    International Nuclear Information System (INIS)

    Pandit, D.P.

    1975-01-01

    The structural configuration and analysis of structural elements of the internal structure of reactor building for the Madras Atomic Power Project has been presented. Two methods of analysis of the internal structure, viz. Equivalent Plane Frame and Finite Element Method, are explained and compared with the use of bending moments obtained. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-04-24

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

  12. Fusion related atomic physics. Progress report, June 1, 1975--February 28, 1976

    International Nuclear Information System (INIS)

    1976-02-01

    Summaries of research progress on ion--atom collisions are given. Electron capture by high velocity point charges (bare nuclei with Z less than or equal to 9) was studied in several ways. Studies on the nuclear reactions induced by 13 C and 9 Be ions near the Coulomb barrier have continued

  13. Progress on nuclear modifications of structure functions

    Directory of Open Access Journals (Sweden)

    Kumano S.

    2016-01-01

    Full Text Available We report progress on nuclear structure functions, especially on their nuclear modifications and a new tensor structure function for the deuteron. To understand nuclear structure functions is an important step toward describing nuclei and QCD matters from low to high densities and from low to high energies in terms of fundamental quark and gluon degrees of freedom beyond conventional hadron and nuclear physics. It is also practically important for understanding new phenomena in high-energy heavy-ion collisions at RHIC and LHC. Furthermore, since systematic errors of current neutrinooscillation experiments are dominated by uncertainties of neutrino-nucleus interactions, such studies are valuable for finding new physics beyond current framework. Next, a new tensor-polarized structure function b1 is discussed for the deuteron. There was a measurement by HERMES; however, its data are inconsistent with the conventional convolution estimate based on the standard deuteron model with D-state admixture. This fact suggests that a new hadronic phenomenon should exist in the tensor-polarized deuteron at high energies, and it will be experimentally investigated at JLab from the end of 2010’s.

  14. Progress Report. Institute of Atomic Physics, Institute of Physics and Nuclear Engineering, Department of Heavy Ion Physics. 1992-1993

    International Nuclear Information System (INIS)

    Grama, C.; Ionescu-Bujor, M.; Poenaru, D.; Pop, A.

    1994-01-01

    A brief account of the research and development activities carried out in the Department of Heavy Ion Physics, Institute of Atomic Physics, Institute of Physics and Nuclear Engineering, Bucharest, during the period January 1992 to December 1993 is presented. The main topics concern nuclear structure models and methods, heavy-ion-induced reactions, and general properties of nuclei and nuclear energy levels. Also, works dealing with particle detection, measuring instruments and methods are reported. The report contains two sections. The first covers the research in progress in the fields of nuclear structure, nuclear reactions, atomic physics, accelerator, instrumentation, methods and computer codes. The second one, the appendix, contains the list of publications of the Department staff in journals and proceedings, books, and preprints, the conference contributions, the academic degrees awarded, the scientific exchanges, and the list of scientific personnel

  15. Atomic structure of highly-charged ions. Final report

    International Nuclear Information System (INIS)

    Livingston, A. Eugene

    2002-01-01

    Atomic properties of multiply charged ions have been investigated using excitation of energetic heavy ion beams. Spectroscopy of excited atomic transitions has been applied from the visible to the extreme ultraviolet wavelength regions to provide accurate atomic structure and transition rate data in selected highly ionized atoms. High-resolution position-sensitive photon detection has been introduced for measurements in the ultraviolet region. The detailed structures of Rydberg states in highly charged beryllium-like ions have been measured as a test of long-range electron-ion interactions. The measurements are supported by multiconfiguration Dirac-Fock calculations and by many-body perturbation theory. The high-angular-momentum Rydberg transitions may be used to establish reference wavelengths and improve the accuracy of ionization energies in highly charged systems. Precision wavelength measurements in highly charged few-electron ions have been performed to test the most accurate relativistic atomic structure calculations for prominent low-lying excited states. Lifetime measurements for allowed and forbidden transitions in highly charged few-electron ions have been made to test theoretical transition matrix elements for simple atomic systems. Precision lifetime measurements in laser-excited alkali atoms have been initiated to establish the accuracy of relativistic atomic many-body theory in many-electron systems

  16. Update on nuclear structure effects in light muonic atoms

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, Oscar Javier, E-mail: javierh@triumf.ca; Dinur, Nir Nevo; Ji, Chen; Bacca, Sonia [TRIUMF (Canada); Barnea, Nir [The Hebrew University, Racah Institute of Physics (Israel)

    2016-12-15

    We present calculations of the nuclear structure corrections to the Lamb shift in light muonic atoms, using state-of-the-art nuclear potentials. We outline updated results on finite nucleon size contributions.

  17. Report on atomic structure research 1961-1990

    International Nuclear Information System (INIS)

    Fawcett, B.C.

    1990-07-01

    This report documents the atomic-structure research carried out during the period 1961-90. The contributions are in two main areas. The first comprises original line classifications of spectra of highly ionized atoms including identifications of a major proportion of newly observed lines in the solar far ultraviolet and soft X-ray spectrum. The second consists of theoretical calculations of atomic data such as oscillator strengths, wavelengths, energy levels and their composition. These were calculated with advanced atomic-structure codes and cover most solar abundant ions. A new method was applied to collision calculations. Research in this field, presently conducted at Rutherford Appleton Laboratory (RAL), was initiated in the United Kingdom Atomic Energy Authority (UKAEA) at Harwell in 1960. It continued under the UKAEA at Culham Laboratory in 1962 and until 1986 when staff were taken over by Science and Engineering Research Council (SERC) and later transferred to RAL in 1981. (author)

  18. Modeling of the atomic and electronic structures of interfaces

    International Nuclear Information System (INIS)

    Sutton, A.P.

    1988-01-01

    Recent tight binding and Car-Parrinello simulations of grain boundaries in semiconductors are reviewed. A critique is given of some models of embrittlement that are based on electronic structure considerations. The structural unit model of grain boundary structure is critically assessed using some results for mixed tilt and twist grain boundaries. A new method of characterizing interfacial structure in terms of bond angle distribution functions is described. A new formulation of thermodynamic properties of interfaces is presented which focusses on the local atomic environment. Effective, temperature dependent N-body atomic interactions are derived for studying grain boundary structure at elevated temperature

  19. Protein crystal structure analysis using synchrotron radiation at atomic resolution

    International Nuclear Information System (INIS)

    Nonaka, Takamasa

    1999-01-01

    We can now obtain a detailed picture of protein, allowing the identification of individual atoms, by interpreting the diffraction of X-rays from a protein crystal at atomic resolution, 1.2 A or better. As of this writing, about 45 unique protein structures beyond 1.2 A resolution have been deposited in the Protein Data Bank. This review provides a simplified overview of how protein crystallographers use such diffraction data to solve, refine, and validate protein structures. (author)

  20. Atomic fine structure in a space of constant curvature

    International Nuclear Information System (INIS)

    Bessis, N.; Bessis, G.; Shamseddine, R.

    1982-01-01

    As a contribution to a tentative formulation of atomic physics in a curved space, the determination of atomic fine structure energies in a space of constant curvature is investigated. Starting from the Dirac equation in a curved space-time, the analogue of the Pauli equation in a general coordinate system is derived. The theoretical curvature induced shifts and splittings of the fine structure energy levels are put in evidence and examined for the particular case of the hydrogenic n=2 levels. (author)

  1. DFT computations of the lattice constant, stable atomic structure and ...

    African Journals Online (AJOL)

    This paper presents the most stable atomic structure and lattice constant of Fullerenes (C60). FHI-aims DFT code was used to predict the stable structure and the computational lattice constant of C60. These were compared with known experimental structures and lattice constants of C60. The results obtained showed that ...

  2. Max Auwaerter Price lecture: building and probing atomic structures

    International Nuclear Information System (INIS)

    Ternes, M.

    2008-01-01

    Full text: The control of the geometric, electronic, and magnetic properties of atomic-scale nanostructures is a prerequisite for the understanding and fabrication of new materials and devices. Two routes lead towards this goal: Atomic manipulation of single atoms and molecules by scanning probe microscopy, or patterning using self-assembly. Atomic manipulation has been performed since almost 20 years, but it has been difficult to answer the simple question: how much force does it take to manipulate atoms and molecules on surfaces? To address this question, we used a combined atomic force and scanning tunneling microscope to simultaneously measure the force and the current between an adsorbate and a tip during atomic manipulation. We found that the force it takes to move an atom depends crucially on the binding between adsorbate and surface. Our results indicate that for moving metal atoms on metal surfaces, the lateral force component plays the dominant role. Measuring the forces during manipulation yielded the full potential energy landscape of the tip-sample interaction. Surprisingly, the potential energy barriers are comparable to diffusion barriers, which are obtained in the absence of a probe tip. Furthermore, we used the scanning tunneling microscope to assemble magnetic structures on a thin insulator. We found, that the spin of the atom is influenced by the magnetocrystalline anisotropy of the supporting surface which lifts the spin degeneracy of the ground state and enables the identification of individual atoms. The ground state of atoms with half-integer spin remains always degenerated at zero field due to Kramers theorem. We found that if these states differ by an orbital momentum of m = ±1 the localized spin is screened by the surrounding conducting electrons of the non-magnetic host and form a many-electron spin-singlet at sufficiently low temperature. (author)

  3. Fine structure studies of terbium atoms

    International Nuclear Information System (INIS)

    Abhay Kumar; Bandyopadhyay, Krishnanath; Niraj Kumar

    2012-01-01

    Terbium (Z = 65) is a typical rare-earth element. Fine structure of spectural lines of terbium (Tb) are presented using the laser optogalvanic spectroscopic technique. Altogether eighty transitions in the 5686-6367 A range have been observed in the fine structure spectrum of 159 Tb. Wavelengths of all the observed transitions have been determined. Out of 80 transitions of Tb, a total of 59 transitions are being reported for the first time. Classifications of 39 new transitions have been provided using the known energy levels, Doppler-limited optogalvanic spectroscopic technique is employed to study the fine structure (fs) 159 Tb. (author)

  4. Atomic structure investigation of ionized krypton

    International Nuclear Information System (INIS)

    Kotze, P.B.

    1981-12-01

    The experimental lifetimes of ionized Krypton are discussed. Theoretical, the Coulomb approximation proves to be a reliable tool for the performance of calculations in Krypton II, where in general good agreement between experimental and theoretical lifetimes is reached, but its vulnerability is exposed in the case of Krypton III, where only results concerning levels with a 4p 3 ( 4 S 0 ) parent core can be obtained. Although the single configuration Hartree-Fock approximation turns out to be an adequate way of obtaining wave functions of excited states in Krypton III, cancellation effects resulting from configuration-interaction mixing, make the calculated transition probabilities in Krypton II less reliable. Previous work on configuration-interaction effects in the spectrum of Krypton II (El 76a, El 76b) reveals that good agreement between experimental and theoretical results can be obtained. A systematic theoretical analysis based on the multi-configurarion Hartree-Fock approximation to account for configuration-interaction effects should contribute a great deal to the existing knowledge of the energy spectra of ionized atoms

  5. Understanding Atomic Structure: Is There a More Direct and Compelling Connection between Atomic Line Spectra and the Quantization of an Atom's Energy?

    Science.gov (United States)

    Rittenhouse, Robert C.

    2015-01-01

    The "atoms first" philosophy, adopted by a growing number of General Chemistry textbook authors, places greater emphasis on atomic structure as a key to a deeper understanding of the field of chemistry. A pivotal concept needed to understand the behavior of atoms is the restriction of an atom's energy to specific allowed values. However,…

  6. Smallest Nanoelectronic with Atomic Devices with Precise Structures

    Science.gov (United States)

    Yamada, Toshishige

    2000-01-01

    Since its invention in 1948, the transistor has revolutionized our everyday life - transistor radios and TV's appeared in the early 1960s, personal computers came into widespread use in the mid-1980s, and cellular phones, laptops, and palm-sized organizers dominated the 1990s. The electronics revolution is based upon transistor miniaturization; smaller transistors are faster, and denser circuitry has more functionality. Transistors in current generation chips are 0.25 micron or 250 nanometers in size, and the electronics industry has completed development of 0.18 micron transistors which will enter production within the next few years. Industry researchers are now working to reduce transistor size down to 0.13 micron - a thousandth of the width of a human hair. However, studies indicate that the miniaturization of silicon transistors will soon reach its limit. For further progress in microelectronics, scientists have turned to nanotechnology to advance the science. Rather than continuing to miniaturize transistors to a point where they become unreliable, nanotechnology offers the new approach of building devices on the atomic scale [see sidebar]. One vision for the next generation of miniature electronics is atomic chain electronics, where devices are composed of atoms aligned on top of a substrate surface in a regular pattern. The Atomic Chain Electronics Project (ACEP) - part of the Semiconductor Device Modeling and Nanotechnology group, Integrated Product Team at the NAS Facility has been developing the theory of understanding atomic chain devices, and the author's patent for atomic chain electronics is now pending.

  7. Unraveling the atomic structure of ultrafine iron clusters

    KAUST Repository

    Wang, Hongtao

    2012-12-18

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

  8. Direct experimental determination of the atomic structure at internal interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Browning, N.D. [Oak Ridge National Lab., TN (United States)]|[Illinois Univ., Chicago, IL (United States); Pennycook, S.J. [Oak Ridge National Lab., TN (United States)

    1995-07-01

    A crucial first step in understanding the effect that internal interfaces have on the properties of materials is the ability to determine the atomic structure at the interface. As interfaces can contain atomic disorder, dislocations, segregated impurities and interphases, sensitivity to all of these features is essential for complete experimental characterization. By combining Z-contrast imaging and electron energy loss spectroscopy (EELS) in a dedicated scanning transmission electron microscope (STEM), the ability to probe the structure, bonding and composition at interfaces with the necessary atomic resolution has been obtained. Experimental conditions can be controlled to provide, simultaneously, both incoherent imaging and spectroscopy. This enables interface structures observed in the image to be interpreted intuitively and the bonding in a specified atomic column to be probed directly by EELS. The bonding and structure information can then be correlated using bond-valence sum analysis to produce structural models. This technique is demonstrated for 25{degrees}, 36{degrees} and 67{degrees} symmetric and 45{degrees} and 25{degrees} asymmetric [001] tilt grain boundaries in SrTiO{sub 3} The structures of both types of boundary were found to contain partially occupied columns in the boundary plane. From these experimental results, a series of structural units were identified which could be combined, using continuity of gain boundary structure principles, to construct all [001] tilt boundaries in SrTiO{sub 3}. Using these models, the ability of this technique to address the issues of vacancies and dopant segregation at grain boundaries in electroceramics is discussed.

  9. Structural atlas of dynein motors at atomic resolution.

    Science.gov (United States)

    Toda, Akiyuki; Tanaka, Hideaki; Kurisu, Genji

    2018-04-01

    Dynein motors are biologically important bio-nanomachines, and many atomic resolution structures of cytoplasmic dynein components from different organisms have been analyzed by X-ray crystallography, cryo-EM, and NMR spectroscopy. This review provides a historical perspective of structural studies of cytoplasmic and axonemal dynein including accessory proteins. We describe representative structural studies of every component of dynein and summarize them as a structural atlas that classifies the cytoplasmic and axonemal dyneins. Based on our review of all dynein structures in the Protein Data Bank, we raise two important points for understanding the two types of dynein motor and discuss the potential prospects of future structural studies.

  10. Theoretical atomic physics code development I: CATS: Cowan Atomic Structure Code

    International Nuclear Information System (INIS)

    Abdallah, J. Jr.; Clark, R.E.H.; Cowan, R.D.

    1988-12-01

    An adaptation of R.D. Cowan's Atomic Structure program, CATS, has been developed as part of the Theoretical Atomic Physics (TAPS) code development effort at Los Alamos. CATS has been designed to be easy to run and to produce data files that can interface with other programs easily. The CATS produced data files currently include wave functions, energy levels, oscillator strengths, plane-wave-Born electron-ion collision strengths, photoionization cross sections, and a variety of other quantities. This paper describes the use of CATS. 10 refs

  11. Vortex-ring-fractal Structure of Atom and Molecule

    International Nuclear Information System (INIS)

    Osmera, Pavel

    2010-01-01

    This chapter is an attempt to attain a new and profound model of the nature's structure using a vortex-ring-fractal theory (VRFT). Scientists have been trying to explain some phenomena in Nature that have not been explained so far. The aim of this paper is the vortex-ring-fractal modeling of elements in the Mendeleev's periodic table, which is not in contradiction to the known laws of nature. We would like to find some acceptable structure model of the hydrogen as a vortex-fractal-coil structure of the proton and a vortex-fractal-ring structure of the electron. It is known that planetary model of the hydrogen atom is not right, the classical quantum model is too abstract. Our imagination is that the hydrogen is a levitation system of the proton and the electron. Structures of helium, oxygen, and carbon atoms and a hydrogen molecule are presented too.

  12. Atomic parity nonconservation: Electroweak parameters and nuclear structure

    International Nuclear Information System (INIS)

    Pollock, S.J.; Fortson, E.N.; Wilets, L.

    1992-01-01

    There have been suggestions to measure atomic parity nonconservation (PNC) along an isotopic chain, by taking ratios of observables in order to cancel complicated atomic-structure effects. Precise atomic PNC measurements could make a significant contribution to tests of the standard model at the level of one-loop radiative corrections. However, the results also depend upon certain features of nuclear structure, such as the spatial distribution of neutrons in the nucleus. To examine the sensitivity to nuclear structure, we consider the case of Pb isotopes using various recent relativistic and nonrelativistic nuclear model calculations. Contributions from nucleon internal weak structure are included, but found to be fairly negligible. The spread among present models in predicted sizes of nuclear-structure effects may preclude using Pb isotope ratios to test the standard model at better than a 1% level, unless there are adequate independent tests of the nuclear models by various alternative strong and electroweak nuclear probes. On the other hand, sufficiently accurate atomic PNC experiments would provide a unique method to measure neutron distributions in heavy nuclei

  13. Atomic structure of graphene supported heterogeneous model catalysts

    International Nuclear Information System (INIS)

    Franz, Dirk

    2017-04-01

    Graphene on Ir(111) forms a moire structure with well defined nucleation centres. Therefore it can be utilized to create hexagonal metal cluster lattices with outstanding structural quality. At diffraction experiments these 2D surface lattices cause a coherent superposition of the moire cell structure factor, so that the measured signal intensity scales with the square of coherently scattering unit cells. This artificial signal enhancement enables the opportunity for X-ray diffraction to determine the atomic structure of small nano-objects, which are hardly accessible with any experimental technique. The uniform environment of every metal cluster makes the described metal cluster lattices on graphene/Ir(111) an attractive model system for the investigation of catalytic, magnetic and quantum size properties of ultra-small nano-objects. In this context the use of x-rays provides a maximum of flexibility concerning the possible sample environments (vacuum, selected gases, liquids, sample temperature) and allows in-situ/operando measurements. In the framework of the present thesis the structure of different metal clusters grown by physical vapor deposition in an UHV environment and after gas exposure have been investigated. On the one hand the obtained results will explore many aspects of the atomic structure of these small metal clusters and on the other hand the presented results will proof the capabilities of the described technique (SXRD on cluster lattices). For iridium, platinum, iridium/palladium and platinum/rhodium the growth on graphene/Ir(111) of epitaxial, crystalline clusters with an ordered hexagonal lattice arrangement has been confirmed using SXRD. The clusters nucleate at the hcp sites of the moire cell and bind via rehybridization of the carbon atoms (sp"2 → sp"3) to the Ir(111) substrate. This causes small displacements of the substrate atoms, which is revealed by the diffraction experiments. All metal clusters exhibit a fcc structure, whereupon

  14. Basic studies of atomic dynamics. Progress report for period October 1, 1977--September 30, 1978

    International Nuclear Information System (INIS)

    Fano, U.

    1978-01-01

    Novel and unexpected progress was achieved this year on the interaction of an electron with a polar molecule, by introducing an adiabatic procedure of progressive frame transformation whose adiabatic channels are determined by solving a two-variable non-separable problem. This success and the requirements of other tasks have increased interest in unraveling the significance of approximations based on separability of variables and adiabaticity whose success keeps exceeding expectations. Efforts in this direction are just beginning. Promising progress has also been achieved in calculations of a pair of correlated electrons in the field of an ion rather than of a bare nucleus. This work centers on the states of K - . The theory of crystal electron states with point symmetry about an impurity has made further progress but it has reached now a stopping point still short of its ultimate goal. The study of symmetries in atomic processes by tensorial methods has made much progress, thanks primarily to experimentalists interested in exploiting or refining their work. A list of reports is included

  15. Classroom: inexpensive models for teaching atomic structure and ...

    African Journals Online (AJOL)

    Classroom: inexpensive models for teaching atomic structure and compounds at junior secondary school level of education. WHK Hordzi, BA Mensah. Abstract. No Abstract. Global Journal of Educational Research Vol. 2(1&2) 2003: 33-40. Full Text: EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT · DOWNLOAD FULL ...

  16. Workshop on foundations of the relativistic theory of atomic structure

    International Nuclear Information System (INIS)

    1981-03-01

    The conference is an attempt to gather state-of-the-art information to understand the theory of relativistic atomic structure beyond the framework of the original Dirac theory. Abstracts of twenty articles from the conference were prepared separately for the data base

  17. Pattern recognition approach to quantify the atomic structure of graphene

    DEFF Research Database (Denmark)

    Kling, Jens; Vestergaard, Jacob Schack; Dahl, Anders Bjorholm

    2014-01-01

    We report a pattern recognition approach to detect the atomic structure in high-resolution transmission electron microscopy images of graphene. The approach provides quantitative information such as carbon-carbon bond lengths and bond length variations on a global and local scale alike. © 2014...

  18. Recent Progress in Large-Scale Structure

    CERN Multimedia

    CERN. Geneva

    2014-01-01

    I will discuss recent progress in the understanding of how to model galaxy clustering. While recent analyses have focussed on the baryon acoustic oscillations as a probe of cosmology, galaxy redshift surveys contain a lot more information than the acoustic scale. In extracting this additional information three main issues need to be well understood: nonlinear evolution of matter fluctuations, galaxy bias and redshift-space distortions. I will present recent progress in modeling these three effects that pave the way to constraining cosmology and galaxy formation with increased precision.

  19. Surface structure investigations using noncontact atomic force microscopy

    International Nuclear Information System (INIS)

    Kolodziej, J.J.; Such, B.; Goryl, M.; Krok, F.; Piatkowski, P.; Szymonski, M.

    2006-01-01

    Surfaces of several A III B V compound semiconductors (InSb, GaAs, InP, InAs) of the (0 0 1) orientation have been studied with noncontact atomic force microscopy (NC-AFM). Obtained atomically resolved patterns have been compared with structural models available in the literature. It is shown that NC-AFM is an efficient tool for imaging complex surface structures in real space. It is also demonstrated that the recent structural models of III-V compound surfaces provide a sound base for interpretation of majority of features present in recorded patterns. However, there are also many new findings revealed by the NC-AFM method that is still new experimental technique in the context of surface structure determination

  20. Fine structures of atomic excited states: precision atomic spectroscopy and electron-ion collision process

    International Nuclear Information System (INIS)

    Gao Xiang; Cheng Cheng; Li Jiaming

    2011-01-01

    Scientific research fields for future energies such as inertial confinement fusion researches and astrophysics studies especially with satellite observatories advance into stages of precision physics. The relevant atomic data are not only enormous but also of accuracy according to requirements, especially for both energy levels and the collision data. The fine structure of high excited states of atoms and ions can be measured by precision spectroscopy. Such precision measurements can provide not only knowledge about detailed dynamics of electron-ion interactions but also a bench mark examination of the accuracy of electron-ion collision data, especially incorporating theoretical computations. We illustrate that by using theoretical calculation methods which can treat the bound states and the adjacent continua on equal footing. The precision spectroscopic measurements of excited fine structures can be served as stringent tests of electron-ion collision data. (authors)

  1. Finding the Atomic Configuration with a Required Physical Property in Multi-Atom Structures

    International Nuclear Information System (INIS)

    d'Avezac, M.; Zunger, A.

    2007-01-01

    In many problems in molecular and solid state structures one seeks to determine the energy-minimizing decoration of sites with different atom types. In other problems, one is interested in finding a decoration with a target physical property (e.g. alloy band gap) within a certain range. In both cases, the sheer size of the configurational space can be horrendous. We present two approaches which identify either the minimum-energy configuration or configurations with a target property for a fixed underlying Bravais lattice. We compare their efficiency at locating the deepest minimum energy configuration of face centered cubic Au-Pd alloy. We show that a global-search genetic-algorithm approach with diversity-enhancing constraints and reciprocal-space mating can efficiently find the global optimum, whereas the local-search virtual-atom approach presented here is more efficient at finding structures with a target property

  2. Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms

    Science.gov (United States)

    Martínez-Santiago, Oscar; Marrero-Ponce, Yovani; Barigye, Stephen J.; Le Thi Thu, Huong; Torres, F. Javier; Zambrano, Cesar H.; Muñiz Olite, Jorge L.; Cruz-Monteagudo, Maykel; Vivas-Reyes, Ricardo; Vázquez Infante, Liliana; Artiles Martínez, Luis M.

    2016-01-01

    This report examines the interpretation of the Graph Derivative Indices (GDIs) from three different perspectives (i.e., in structural, steric and electronic terms). It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to progressive structural modifications in terms of: size, ramifications, electronic richness, conjugation effects and molecular symmetry. Moreover, it is observed that the GDIs quantify the interaction capacity among molecules and codify information on the activation entropy. A structure property relationship study reveals that there exists a direct correspondence between the individual frequencies of atoms and Hückel’s Free Valence, as well as between the atomic GDIs and the chemical shift in NMR, which collectively validates the theory that these indices codify steric and electronic information of the atoms in a molecule. Taking in consideration the regularity and coherence found in experiments performed with the GDIs, it is possible to say that GDIs possess plausible interpretation in structural and physicochemical terms. PMID:27240357

  3. Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms

    Directory of Open Access Journals (Sweden)

    Oscar Martínez-Santiago

    2016-05-01

    Full Text Available This report examines the interpretation of the Graph Derivative Indices (GDIs from three different perspectives (i.e., in structural, steric and electronic terms. It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to progressive structural modifications in terms of: size, ramifications, electronic richness, conjugation effects and molecular symmetry. Moreover, it is observed that the GDIs quantify the interaction capacity among molecules and codify information on the activation entropy. A structure property relationship study reveals that there exists a direct correspondence between the individual frequencies of atoms and Hückel’s Free Valence, as well as between the atomic GDIs and the chemical shift in NMR, which collectively validates the theory that these indices codify steric and electronic information of the atoms in a molecule. Taking in consideration the regularity and coherence found in experiments performed with the GDIs, it is possible to say that GDIs possess plausible interpretation in structural and physicochemical terms.

  4. Atomic structure of a decagonal Al-Pd-Mn phase

    Science.gov (United States)

    Mihalkovič, Marek; Roth, Johannes; Trebin, Hans-Rainer

    2017-12-01

    We present a detailed structure solution for the 16 -Å decagonal quasicrystal in the Al-Pd-Mn system by means of cluster decoration and ab initio energy minimization. It is based on structure models of the ɛ and other approximant phases. The ɛ phases can be represented as subsets of a hexagon-boat-star (HBS) tiling. The decagonal phase comprises further HBS tiles. We have constructed several fictitious HBS approximants and optimized their structures individually. All tiles are decorated by two types of atomic clusters: the pseudo-Mackay icosahedron (PMI) and the large bicapped pentagonal prism (LBPP). It turns out that, whereas the PMI clusters can be kept essentially unchanged, the LBPP clusters must be adjusted in occupancy with Al atoms depending on their positions in the various tiles. In this way we obtain cluster decorations for all tiles of the decagonal quasicrystal. The calculations were confirmed by evaluation of an effective tile Hamiltonian.

  5. Atomic structure of non-stoichiometric transition metal carbides

    International Nuclear Information System (INIS)

    Moisy-Maurice, Virginie.

    1981-10-01

    Different kinds of experimental studies of the atomic arrangement in non-stoichiometric transition metal carbides are proposed: the ordering of carbon vacancies and the atomic static displacements are the main subjects studied. Powder neutron diffraction on TiCsub(1-x) allowed us to determine the order-disorder transition critical temperature -Tsub(c) approximately 770 0 C- in the TiCsub(0.52-0.67) range, and to analyze at 300 K the crystal structure of long-range ordered samples. A neutron diffuse scattering quantitative study at 300 K of short-range order in TiCsub(0.76), TiCsub(0.79) and NbCsub(0.73) single crystals is presented: as in Ti 2 Csub(1+x) and Nb 6 C 5 superstructures, vacancies avoid to be on each side of a metal atom. Besides, the mean-square carbon atom displacements from their sites are small, whereas metal atoms move radially about 0.03 A away from vacancies. These results are in qualitative agreement with EXAFS measurements at titanium-K edge of TiCsub(1-x). An interpretation of ordering in term of short-range interaction pair potentials between vacancies is proposed [fr

  6. Hot atom reactions involving multivalent and univalent species. Progress report, February 1976--January 1977

    International Nuclear Information System (INIS)

    Tang, Y.N.

    1977-01-01

    Multivalent hot atoms formed by the nuclear recoil method were studied: 31 Si, 32 P, and 11 C. For the recoil 31 Si reactions, we have completed the study on the reactivities of conjugated dienes towards monomeric 31 SiF 2 . The relative reactivities of 1,3-butadiene, trans-pentadiene, cis-pentadiene and 2-methyl-1,3-butadiene towards 31 SiF 2 have been measured as: 1.0:0.89:0.91:1.06 for singlet 31 SiF 2 ; and as 1.0:0.80:0.52:0.89 for the triplet. The large steric effect detected here between cis- and trans-pentadienes for their reactivities towards triplet 31 SiF 2 -donor indicates that a direct 1,4-addition process is possible for such 31 SiF 2 donating complexes. 2-methyl-1,1-diflorosilacyclopent-3-ene and its 3-methyl isomer were successfully synthesized by the co-pyrolysis technique. Experiments to evaluate the relative addition efficiencies of 31 SiH 2 towards various conjugated dienes; and to study to H- and F-abstraction mechanism by 31 Si atoms were begun. For recoil 32 P reactions, some progress has been made towards evaluating the mechanism of abstraction reactions by recoil 32 P atoms in PF 3 -PCl 3 system, and the moderator effect for recoil 32 P reactions with PF 3 -CH 4 mixtures. The possible formation of 32 PH, and the formation of 32 P atoms via the 32 S(n,p) 32 P process have also been explored. For recoil 11 C reactions, major progress has been obtained in the moderator studies of its reactions with 1,3-butadiene. With the successive addition of Ne as a moderator, the yield of acetylene- 11 C decreased, the yield of cyclopentene- 11 C increased while those of both 1,2,4-pentatriene- 11 C and cyclopentadiene- 11 C went through a minimum. Some progress for the identification of the last unknown 11 C-labeled product from this system has also been made

  7. Progress report on nuclear structure studies

    International Nuclear Information System (INIS)

    Walters, W.B.

    1991-01-01

    In this report, new results are reported for the decay and nuclear orientation of 114,116 I and 114 Sb as well as data for the structure of daughter nuclides 114,116 Te. New results for IBM-2 calculations for the structure of 126 Xe are also reported. 6 figs., 5 tabs

  8. Atomic Structure Control of Silica Thin Films on Pt(111)

    KAUST Repository

    Crampton, Andrew S

    2015-05-27

    Metal oxide thin films grown on metal single crystals are commonly used to model heterogeneous catalyst supports. The structure and properties of thin silicon dioxide films grown on metal single crystals have only recently been thoroughly characterized and their spectral properties well established. We report the successful growth of a three- dimensional, vitreous silicon dioxide thin film on the Pt(111) surface and reproduce the closed bilayer structure previously reported. The confirmation of the three dimensional nature of the film is unequivocally shown by the infrared absorption band at 1252 cm−1. Temperature programmed desorption was used to show that this three-dimensional thin film covers the Pt(111) surface to such an extent that its application as a catalyst support for clusters/nanoparticles is possible. The growth of a three-dimensional film was seen to be directly correlated with the amount of oxygen present on the surface after the silicon evaporation process. This excess of oxygen is tentatively attributed to atomic oxygen being generated in the evaporator. The identification of atomic oxygen as a necessary building block for the formation of a three-dimensional thin film opens up new possibilities for thin film growth on metal supports, whereby simply changing the type of oxygen enables thin films with different atomic structures to be synthesized. This is a novel approach to tune the synthesis parameters of thin films to grow a specific structure and expands the options for modeling common amorphous silica supports under ultra high vacuum conditions.

  9. Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase

    Science.gov (United States)

    2013-01-01

    Background Hydrogen atoms represent about half of the total number of atoms in proteins and are often involved in substrate recognition and catalysis. Unfortunately, X-ray protein crystallography at usual resolution fails to access directly their positioning, mainly because light atoms display weak contributions to diffraction. However, sub-Ångstrom diffraction data, careful modeling and a proper refinement strategy can allow the positioning of a significant part of hydrogen atoms. Results A comprehensive study on the X-ray structure of the diisopropyl-fluorophosphatase (DFPase) was performed, and the hydrogen atoms were modeled, including those of solvent molecules. This model was compared to the available neutron structure of DFPase, and differences in the protein and the active site solvation were noticed. Conclusions A further examination of the DFPase X-ray structure provides substantial evidence about the presence of an activated water molecule that may constitute an interesting piece of information as regard to the enzymatic hydrolysis mechanism. PMID:23915572

  10. Development of atomic spectroscopy technologies - Hyperfine structure of 2 period atoms using optogalvanic effects

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Nam Ic [Hankuk University of foreign studies, Seoul (Korea)

    2000-03-01

    The source of anomalous broad linewidth of 3{sup 3}P{sub 1},{sub 2},{sub 3}-3{sup 3}D{sub 2},{sub 3},4(3s') transition was explained. The broad optogalvanic spectrum was consisted of two gaussian peaks of different linewidths, and they are separated by 250 MHz. The Narrow peak, which has linewidth of room temperature, is from oxygen atoms already separated, and the shifted broad peak, which has linewidth corresponding to a temperature of 9000 K, is from weakly bound molecular ions. Obtained hyperfine spectrum of fluorine atom at the expected frequency, was too weak to analyze hyperfine structure constants. Microwave discharge might be necessary for higher density of excited state. 16 refs., 11 figs. (Author)

  11. The variational method in the atomic structure calcularion

    International Nuclear Information System (INIS)

    Tomimura, A.

    1970-01-01

    The importance and limitations of variational methods on the atomic structure calculations is set into relevance. Comparisons are made to the Perturbation Theory. Ilustrating it, the method is applied to the H - , H + and H + 2 simple atomic structure systems, and the results are analysed with basis on the study of the associated essential eigenvalue spectrum. Hydrogenic functions (where the screening constants are replaced by variational parameters) are combined to construct the wave function with proper symmetry for each one of the systems. This shows the existence of a bound state for H - , but no conclusions can be made for the others, where it may or may not be necessary to use more flexible wave functions, i.e., with greater number of terms and parameters. (author) [pt

  12. Calculation of atom displacement cross section for structure material

    International Nuclear Information System (INIS)

    Liu Ping; Xu Yiping

    2015-01-01

    The neutron radiation damage in material is an important consideration of the reactor design. The radiation damage of materials mainly comes from atom displacements of crystal structure materials. The reaction cross sections of charged particles, cross sections of displacements per atom (DPA) and KERMA are the basis of radiation damage calculation. In order to study the differences of DPA cross sections with different codes and different evaluated nuclear data libraries, the DPA cross sections for structure materials were calculated with UNF and NJOY codes, and the comparisons of results were given. The DPA cross sections from different evaluated nuclear data libraries were compared. And the comparison of DPA cross sections between NJOY and Monte Carlo codes was also done. The results show that the differences among these evaluated nuclear data libraries exist. (authors)

  13. Progress in research on aging of structures

    International Nuclear Information System (INIS)

    Naus, D.J.; Oland, C.B.; Ellingwood, B.; Mori, Y.; Arndt, E.G.

    1991-01-01

    The Structural Aging (SAG) Program is conducted for the Nuclear Regulatory Commission. The program has the overall objective of preparing an expandable handbook or report which will provide the NRC with potential structural safety issues and acceptance criteria for use in nuclear power plant evaluations for continued service. Initial focus of the program is on concrete and concrete-related materials which comprise the safety-related (Category I) structures in light-water reactor facilities. The program consists of a management task and three technical tasks: materials property data base, structural component assessment/repair technology, and quantitative methodology for continued service determinations. Objectives, background information, and accomplishments under each of these tasks are presented

  14. Recent Progresses and Development of Advanced Atomic Layer Deposition towards High-Performance Li-Ion Batteries

    Science.gov (United States)

    Lu, Wei; Liang, Longwei; Sun, Xuan; Sun, Xiaofei; Wu, Chen; Hou, Linrui; Sun, Jinfeng

    2017-01-01

    Electrode materials and electrolytes play a vital role in device-level performance of rechargeable Li-ion batteries (LIBs). However, electrode structure/component degeneration and electrode-electrolyte sur-/interface evolution are identified as the most crucial obstacles in practical applications. Thanks to its congenital advantages, atomic layer deposition (ALD) methodology has attracted enormous attention in advanced LIBs. This review mainly focuses upon the up-to-date progress and development of the ALD in high-performance LIBs. The significant roles of the ALD in rational design and fabrication of multi-dimensional nanostructured electrode materials, and finely tailoring electrode-electrolyte sur-/interfaces are comprehensively highlighted. Furthermore, we clearly envision that this contribution will motivate more extensive and insightful studies in the ALD to considerably improve Li-storage behaviors. Future trends and prospects to further develop advanced ALD nanotechnology in next-generation LIBs were also presented. PMID:29036916

  15. Atomic structure calculations on the CRAY X-MP

    International Nuclear Information System (INIS)

    Fischer, C.F.

    1989-01-01

    Atomic structure calculations require both radial and angular integrations, where the latter are often based on Racah algebra. With relatively minor modifications, good performance is obtained on vector machines for radial integrations. Angular integrations, however, present the bottleneck. In this paper some recent improvements in the algorithms for angular integrations are described, as well as some multitasking experiments on the CRAY X-MP and CRAY 2. These show that the workload can easily be distributed evenly among available processors with dynamic scheduling

  16. Atomic structure calculations of Mo XV-XL

    International Nuclear Information System (INIS)

    Kubo, Hirotaka; Sugie, Tatsuo; Shiho, Makoto; Suzuki, Yasuo; Ishii, Keishi; Maeda, Hikosuke.

    1986-06-01

    Energy levels and oscillator strengths were calculated for Mo XV - Mo XL. The computer program for atomic structure calculation, developed by Dr. Robert D. Cowan, Los Alamos National Laboratory, was used in the present work. The scaled energy parameters were empirically determined from the observed spectral data. We present wavelengths and transition probabilities of Mo XV-XL. Energy levels and spectral patterns are presented in figures that are useful for the identification of spectral lines. (author)

  17. Atomic and electronic structures of novel silicon surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.H. Jr.

    1997-03-01

    The modification of silicon surfaces is presently of great interest to the semiconductor device community. Three distinct areas are the subject of inquiry: first, modification of the silicon electronic structure; second, passivation of the silicon surface; and third, functionalization of the silicon surface. It is believed that surface modification of these types will lead to useful electronic devices by pairing these modified surfaces with traditional silicon device technology. Therefore, silicon wafers with modified electronic structure (light-emitting porous silicon), passivated surfaces (H-Si(111), Cl-Si(111), Alkyl-Si(111)), and functionalized surfaces (Alkyl-Si(111)) have been studied in order to determine the fundamental properties of surface geometry and electronic structure using synchrotron radiation-based techniques.

  18. Atomic and electronic structure of exfoliated black phosphorus

    International Nuclear Information System (INIS)

    Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok; Wentzcovitch, Renata M.; Mkhoyan, K. Andre; Low, Tony; Robbins, Matthew C.; Haratipour, Nazila; Koester, Steven J.

    2015-01-01

    Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO 3 or H 3 PO 3 during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time

  19. Atomic and electronic structure of exfoliated black phosphorus

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok; Wentzcovitch, Renata M.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States); Low, Tony; Robbins, Matthew C.; Haratipour, Nazila; Koester, Steven J. [Department of Electrical and Computer Engineering, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

    2015-11-15

    Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO{sub 3} or H{sub 3}PO{sub 3} during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.

  20. Efficient evaluation of atom tunneling combined with electronic structure calculations.

    Science.gov (United States)

    Ásgeirsson, Vilhjálmur; Arnaldsson, Andri; Jónsson, Hannes

    2018-03-14

    Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elastic band method. Then, a calculation of the dynamics along the path is used to determine the temperature at which it corresponds to an optimal Feynman path for thermally activated tunneling (instanton) and a harmonic approximation is used to estimate the transition rate. The method is illustrated with calculations for a modified two-dimensional Müller-Brown surface but is efficient enough to be used in combination with electronic structure calculations of the energy and atomic forces in systems containing many atoms. An example is presented where tunneling is the dominant mechanism well above room temperature as an H 3 BNH 3 molecule dissociates to form H 2 . Also, a solid-state example is presented where density functional theory calculations of H atom tunneling in a Ta crystal give close agreement with experimental measurements on hydrogen diffusion over a wide range in temperature.

  1. Nuclear structure at intermediate energies. Progress report

    International Nuclear Information System (INIS)

    Bonner, B.E.; Mutchler, G.S.

    1992-01-01

    We report here oil the progress that we made for the nine months beginning October 1, 1991 for DOE Grant No. DE-FG05-87ER40309. The report covers the third year of a three year grant. Since we are submitting an accompanying Grant Renewal Proposal, we provide in this report more background information than usual for the different projects. The theme that unites the experiments undertaken by the Bonner Lab Medium Energy Group is a determination to understand in detail the many facets and manifestations of the strong interaction, that which is now referred to as nonperturbative QCD. Whether we are investigating the question of just what does carry the spin of baryons, or the extent of the validity of the SU(6) wavefunctions for the excited hyperons (as will be measured in our CEBAF experiment), or questions associated with the formation of a new state of matter predicted by QCD (the subject of AGS bar p experiment E854, AGS heavy ion experiment E810, as-well as the approved STAR experiment at RHIC), - all these projects share this common goal. FNAL E683 may well open a new field of investigation in nuclear physics: That of just how colored quarks and gluons interact with nuclear matter as they traverse nuclei of different-sizes. In most all of the experiments mentioned, above, the Bonner Lab Group is playing major leadership roles as well as doing a big fraction of the hard work that such experiments require. We use many of the facilities that are available to the intermediate energy physics community and we use our expertise to design and fabricate the detectors and instrumentation that are required to perform the measurements which we decide to do. The format we follow in the Progress Report is,to provide a concise, but fairly complete write-up on each project. The publications listed in Section In give much greater detail on many of the projects. The aim in this report is to focus on the physics goals, the results, and their significance

  2. Atomic and magnetic structure of MnF3

    International Nuclear Information System (INIS)

    Hunter, B.A.; Kennedy, B.J.; Vogt, T.

    2003-01-01

    Full text: The magnetic and atomic structure of MnF 3 has been determined from 4K to 300K using neutron powder diffraction. The MnF 3 compound is the archetypical Mn-based colossal magnetoresistive compound. A Neel temperature of approximately 40K was observed from the temperature variation of the magnetic moment. Below the Neel temperature a large negative thermal expansion was observed, in striking similarity to other Mn-based colossal magnetoresistive compounds. The variation in structure is discussed in relation to other Mn-based compounds, particularly as this compound cannot support charge ordering

  3. Photoionization of atoms. Progress report, 1 April 1979-30 March 1980

    International Nuclear Information System (INIS)

    Samson, J.A.R.; Starace, A.F.

    1979-12-01

    A strong 304 A fluorescent signal from He + (n = 2) has been observed as a function of incident photon wavelength; strong autoionizing structure arising from 3n + states are seen in the spectrum. Measurements of the ratio of photoproduced Ne + ions to Ne 2+ ions indicate that further calibration of detector response is required. The dissociative photoionization of O 2 has been measured successfully as a necessary preliminary to measuring the photoionization cross section of atomic oxygen. The experimental apparatus has been built to measure the photoelectron angular distribution of atomic cesium. In order to measure rare gas photoionization cross sections to +-1% accuracy, a new gas tight window has been developed and second order lines in the laboratory light sources have been classified. A new random phase approximation (RPA) for the theoretical calculation of open- or closed-shell atom photoionization cross sections has been developed; the close-coupling approximation and the closed-shell atom RPA of Chang and Fano are limiting cases of a new set of coupled differential equations. The Rydberg energy spectrum and oscillator strengths of atomic hydrogen have been calculated for magnetic fields of order 10 5 Gauss using a basis of oblate spheroidal angle functions. Below N approx. = 12 an adiabatic approximation is excellent. Above n approx. = 12 non-adiabatic coupling terms rapidly become important, and the perturbed energy levels for n greater than or equal to 16 cross, indicating quasi-conserved dynamical symmetries. A previous calculation of the cesium 6s → epsilon p photoionization cross section has been extended to include interchannel coupling to the 5p → epsilon d photoionization channels; above the near threshold cross section minimum, the cross section is dominated by 5p → 5d resonance transitions

  4. Progress in Visualizing Atomic Size Effects with DFT-Chemical Pressure Analysis: From Isolated Atoms to Trends in AB5 Intermetallics.

    Science.gov (United States)

    Berns, Veronica M; Engelkemier, Joshua; Guo, Yiming; Kilduff, Brandon J; Fredrickson, Daniel C

    2014-08-12

    The notion of atomic size poses an important challenge to chemical theory: empirical evidence has long established that atoms have spatial requirements, which are summarized in tables of covalent, ionic, metallic, and van der Waals radii. Considerations based on these radii play a central role in the design and interpretation of experiments, but few methods are available to directly support arguments based on atomic size using electronic structure methods. Recently, we described an approach to elucidating atomic size effects using theoretical calculations: the DFT-Chemical Pressure analysis, which visualizes the local pressures arising in crystal structures from the interactions of atomic size and electronic effects. Using this approach, a variety of structural phenomena in intermetallic phases have already been understood in terms that provide guidance to new synthetic experiments. However, the applicability of the DFT-CP method to the broad range of the structures encountered in the solid state is limited by two issues: (1) the difficulty of interpreting the intense pressure features that appear in atomic core regions and (2) the need to divide space among pairs of interacting atoms in a meaningful way. In this article, we describe general solutions to these issues. In addressing the first issue, we explore the CP analysis of a test case in which no core pressures would be expected to arise: isolated atoms in large boxes. Our calculations reveal that intense core pressures do indeed arise in these virtually pressure-less model systems and allow us to trace the issue to the shifts in the voxel positions relative to atomic centers upon expanding and contracting the unit cell. A compensatory grid unwarping procedure is introduced to remedy this artifact. The second issue revolves around the difficulty of interpreting the pressure map in terms of interatomic interactions in a way that respects the size differences of the atoms and avoids artificial geometrical

  5. Atomic structure of graphene supported heterogeneous model catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Franz, Dirk

    2017-04-15

    Graphene on Ir(111) forms a moire structure with well defined nucleation centres. Therefore it can be utilized to create hexagonal metal cluster lattices with outstanding structural quality. At diffraction experiments these 2D surface lattices cause a coherent superposition of the moire cell structure factor, so that the measured signal intensity scales with the square of coherently scattering unit cells. This artificial signal enhancement enables the opportunity for X-ray diffraction to determine the atomic structure of small nano-objects, which are hardly accessible with any experimental technique. The uniform environment of every metal cluster makes the described metal cluster lattices on graphene/Ir(111) an attractive model system for the investigation of catalytic, magnetic and quantum size properties of ultra-small nano-objects. In this context the use of x-rays provides a maximum of flexibility concerning the possible sample environments (vacuum, selected gases, liquids, sample temperature) and allows in-situ/operando measurements. In the framework of the present thesis the structure of different metal clusters grown by physical vapor deposition in an UHV environment and after gas exposure have been investigated. On the one hand the obtained results will explore many aspects of the atomic structure of these small metal clusters and on the other hand the presented results will proof the capabilities of the described technique (SXRD on cluster lattices). For iridium, platinum, iridium/palladium and platinum/rhodium the growth on graphene/Ir(111) of epitaxial, crystalline clusters with an ordered hexagonal lattice arrangement has been confirmed using SXRD. The clusters nucleate at the hcp sites of the moire cell and bind via rehybridization of the carbon atoms (sp{sup 2} → sp{sup 3}) to the Ir(111) substrate. This causes small displacements of the substrate atoms, which is revealed by the diffraction experiments. All metal clusters exhibit a fcc structure

  6. Experiments on continuum electron capture in atomic hydrogen and collisional interaction of trapped ions. Progress report

    International Nuclear Information System (INIS)

    Sellin, I.A.; Elston, S.B.

    1981-01-01

    This section describes the background and scope of as well as progress made on experiments designed to test the present theory of charge exchange to continuum for the case of bare nuclei on atomic hydrogen. The charge transfer process is well known to be an essential ingredient of any attempt to understand the ionization of gaseous media traversed by highly-charged energetic ions. Surprisingly, a sometimes dominant contribution to such ionization remained undiscovered until the past decade. This process, known as charge transfer to the continuum, involves the ionization of electrons from the target species into unbound states closely matched in exit direction and speed to the charged particles which generate them. Subsequent measurements of the resultant forward electron production, performed by University of Tennessee searchers at Oak Ridge and Brookhaven National Laboratories, were unique in employing more highly charged projectiles than previously

  7. Plant life management. Progress for structural integrity

    International Nuclear Information System (INIS)

    Solin, J.

    2003-03-01

    A joint project cluster of industry, VTT and other R and D suppliers is dealing with managing of lifetime of critical structures and components in energy and process industry. The research topics include systematic component lifetime management, data management, integrity and lifetime of pressure bearing components, non-destructive inspection, interactions of coolant and materials, environmentally assisted cracking and ageing of reactor internals. This Symposium is a compilation of selected papers describing an intermediate status of the projects after three years of research and development. (orig.)

  8. Nuclear structure research. Annual progress report

    International Nuclear Information System (INIS)

    Wood, J.L.

    1994-01-01

    The most significant development this year has been the outcome of a survey of EO transition strength, ρ 2 (EO), in heavy nuclei. The systematics of ρ 2 (EO) reveals that the strongest EO's are between pairs of excited states with the same spin and parity. This is observed in the regions Z,N = 38,60; 48,66; 64,88; and 80,106. Unlike other multipoles it is rare that nuclear ground states are strongly connected to excited states by monopole transitions. Another significant finding is in the results of the experimental study of levels in 187 Au. Two bands of states are observed with identical spin sequences, very similar excitation energies, and EO transitions between the favored band members but not between the unfavored band members. This is interpreted in terms of nearly identical diabatic structures. Experimental data sets for the radioactive decays of 183 Pt and 186 Au to 183 Ir and 186 Pt, respectively, have been under analysis. The studies are aimed at elucidating shape coexistence and triaxiality in the A = 185 region. An extensive program of systematics for nuclei at and near N = Z has been continued in preparation for the planned nuclear structure research program using the Holifield Radioactive Ion Beam Facility (HRIBF) at Oak Ridge. A considerable effort has been devoted to HRIBF target development

  9. Atomic physics of strongly correlated systems: Progress report, 1 February 1988--15 January 1989

    International Nuclear Information System (INIS)

    Lin Chii-Dong.

    1989-01-01

    This report presents the progress made in our continuing study of strongly correlated atomic systems for the last contract period. In the area of hyperspherical coordinates for Coulombic three-body systems of arbitrary masses a general computing code has been developed. Calculation of the adiabatic potential curves have been accomplished for the e/sup /minus//e + e/sup /minus// system of arbitrary L, S and parity π. It was found that these curves behave very similar to the potential curves of H/sup /minus// except for a mass scaling. We have also examined the mass dependence of the ground state potential curves for systems of three charged particles, AAB, and showed that the curves become more attractive as the mass m/sub A/ becomes larger than m/sub B/. For ion-atom collisions we have examined the transfer-excitation (TE) processes to establish the importance of electron correlations in these two-electron transitions. We have also examined the orientation parameters for excited states formed in collisions with positive and negative charged particles to establish the relation between the sign of the charge of the incident particles to the sign of

  10. Atomic Structure of Au−Pd Bimetallic Alloyed Nanoparticles

    KAUST Repository

    Ding, Yong

    2010-09-08

    Using a two-step seed-mediated growth method, we synthesized bimetallic nanoparticles (NPs) having a gold octahedron core and a palladium epitaxial shell with controlled Pd-shell thickness. The mismatch-release mechanism between the Au core and Pd shell of the NPs was systematically investigated by high-resolution transmission electron microscopy. In the NPs coated with a single atomic layer of Pd, the strain between the surface Pd layer and the Au core is released by Shockley partial dislocations (SPDs) accompanied by the formation of stacking faults. For NPs coated with more Pd (>2 nm), the stacking faults still exist, but no SPDs are found. This may be due to the diffusion of Au atoms into the Pd shell layers to eliminate the SPDs. At the same time, a long-range ordered L11 AuPd alloy phase has been identified in the interface area, supporting the assumption of the diffusion of Au into Pd to release the interface mismatch. With increasing numbers of Pd shell layers, the shape of the Au-Pd NP changes, step by step, from truncated-octahedral to cubic. After the bimetallic NPs were annealed at 523 K for 10 min, the SPDs at the surface of the NPs coated with a single atomic layer of Pd disappeared due to diffusion of the Au atoms into the surface layer, while the stacking faults and the L11 Au-Pd alloyed structure remained. When the annealing temperature was increased to 800 K, electron diffraction patterns and diffraction contrast images revealed that the NPs became a uniform Au-Pd alloy, and most of the stacking faults disappeared as a result of the annealing. Even so, some clues still support the existence of the L11 phase, which suggests that the L11 phase is a stable, long-range ordered structure in Au-Pd bimetallic NPs. © 2010 American Chemical Society.

  11. Local atomic structure inheritance in Ag50Sn50 melt

    International Nuclear Information System (INIS)

    Bai, Yanwen; Bian, Xiufang; Qin, Jingyu; Hu, Lina; Yang, Jianfei; Zhang, Kai; Zhao, Xiaolin; Yang, Chuncheng; Zhang, Shuo; Huang, Yuying

    2014-01-01

    Local structure inheritance signatures were observed during the alloying process of the Ag 50 Sn 50 melt, using high-temperature X-ray diffraction and ab initio molecular dynamics simulations. The coordination number N m around Ag atom is similar in the alloy and in pure Ag melts (N m  ∼ 10), while, during the alloying process, the local structure around Sn atoms rearranges. Sn-Sn covalent bonds were substituted by Ag-Sn chemical bonds, and the total coordination number around Sn increases by about 70% as compared with those in the pure Sn melt. Changes in the electronic structure of the alloy have been studied by Ag and Sn K-edge X-ray absorption spectroscopy, as well as by calculations of the partial density of states. We propose that a leading mechanism for local structure inheritance in Ag 50 Sn 50 is due to s-p dehybridization of Sn and to the interplay between Sn-s and Ag-d electrons

  12. Structure formation in atom lithography using geometric collimation

    NARCIS (Netherlands)

    Meijer, T.; Beardmore, J.P.; Fabrie, C.G.C.H.M.; van Lieshout, J.P.; Notermans, R.P.M.J.W.; Sang, R.T.; Vredenbregt, E.J.D.; Leeuwen, van K.A.H.

    2011-01-01

    Atom lithography uses standing wave light fields as arrays of lenses to focus neutral atom beams into line patterns on a substrate. Laser cooled atom beams are commonly used, but an atom beam source with a small opening placed at a large distance from a substrate creates atom beams which are locally

  13. Photoionization of excited atoms and ions: recent progress and future prospects

    International Nuclear Information System (INIS)

    Wuilleumier, F.J.

    2004-01-01

    Full text: Photoionization of atoms in the ground state using synchrotron radiation (SR) has contributed extensively to a better knowledge of atomic structure and of its dynamical response to photon interaction. Since the st use in 1963 of an SR facility in the ultraviolet to investigate autoionizing states in helium, each improvement in the performance of available SR beams has allowed to go deeper and deeper into the understanding of isolated atomic systems. The study of very dilute targets such as atoms prepared in selected excited states or multiply-charged ions is more challenging. Using dye lasers, the excited state can be prepared with a well defined set of quantum numbers and SR photoionization of this prepared state can be studied as a function of photon energy and emission-angle. For ions, the equivalent ionic densities achievable in a merged-beam experiment do not exceed, usually, 10 6 cm -3 , i.e. they are lower by 5 orders of magnitude than for atoms in the ground state. This explains why the response of ionized matter to photoionizing radiation has been largely unexplored until recently. Theoretical methods, still to be tested by experimental measurements, have been developed to model stellar atmospheres as well as laboratory plasmas. After the pioneering experiments using plasma discharge technology and laser-produced plasmas to measure photoionization in excited states and ions, the use of SR has allowed to dramatically improve experiments for excited- and ionic-species, starting with the first measurements of electron spectra from photoionization of laser-excited sodium atoms, and with the first determination of doubly-charged ion rate resulting from photoionization of singly-charged ions in merged beam experiments. Over the past 5 years, photoionization of singly- and multiply-charged ions using the merged beam technique has been intensively performed at four SR facilities (ASTRID, Spring-8, the Advanced Light Source (ALS), and Super-ACO), all of

  14. Correlated charge changing ion-atom collisions: Progress report for the period March 15, 1988--March 14, 1989

    International Nuclear Information System (INIS)

    Bernstein, E.M.; Tanis, J.A.

    1989-04-01

    This report summarizes the progress and accomplishments in accelerator atomic physics research supported by DOE grant FG02-87ER13778 from March 15, 1988 through atomic interactions in collisions of highly charged projectiles with neutral targets. Processes involving excitation, ionization, and charge transfer are investigated using coincidence techniques to isolate and identify specific interaction mechanisms. New measurements were conducted using accelerators at the Lawrence Berkeley Laboratory, Argonne National Laboratory, and Western Michigan University. The principal new results are summarized

  15. Nuclear structure research. Annual progress report

    International Nuclear Information System (INIS)

    Wood, J.L.

    1995-01-01

    The most significant development this year has been the realization of a method for estimating EO transition strength in nuclei and the prediction that the de-excitation (draining) of superdeformed bands must take place, at least in some cases, by strong EO transitions. A considerable effort has been devoted to planning the nuclear structure physics that will be pursued using the Holifield Radioactive Ion Beam Facility (HRIBF) at Oak Ridge. A significant effort has been devoted to HRIBF target development. This is a critical component of the HRIBF project. Exhaustive literature searches have been made for a variety of target materials with emphasis on thermodynamic properties. Vapor pressure measurements have been carried out. Experimental data sets for radioactive decays in the very neutron-deficient Pr-Eu and Ir-Tl regions have been under analysis. These decay schemes constitute parts of student Ph.D. theses. These studies are aimed at elucidating the onset of deformation in the Pr-Sm region and the characteristics of shape coexistence in the Ir-Bi region. Further experiments on shape coexistence in the neutron-deficient Ir-Bi region are planned using α decay studies at the FMA at ATLAS. The first experiment is scheduled for later this year

  16. Nuclear structure research. Annual progress report

    International Nuclear Information System (INIS)

    Wood, J.L.

    1996-01-01

    The most significant development this year has been the realization that EO transition strength is a fundamental manifestation of nuclear mean-square charge radius differences. Thus, EO transitions provide a fundamental signature for shape coexistence in nuclei. In this sense, EO transitions are second only to E2 transitions for signaling (quadrupole) shapes in nuclei and do so when shape differences occur. A major effort has been devoted to the review of EO transitions in nuclei. Experiments have been carried out or are scheduled at: ATLAS/FMA (α decay of very neutron-deficient Bi isotopes); MSU/NSCL (β decay of 56 Cu); and HRIBF/RMS (commissioning of tape collector, internal conversion/internal-pair spectrometer; β decay of 58 Cu). A considerable effort has been devoted to planning the nuclear structure physics that will be pursued using HRIBF. Theoretical investigations have continued in collaboration with Prof. K. Heyde, Prof. D.J. Rowe, Prof. J.O. Rasmussen, and Prof. P.B. Semmes. These studies focus on shape coexistence and particle-core coupling

  17. Variable temperature investigation of the atomic structure of gold nanoparticles

    International Nuclear Information System (INIS)

    Young, N P; Kirkland, A I; Huis, M A van; Zandbergen, H W; Xu, H

    2010-01-01

    The characterisation of nanoparticle structures is the first step towards understanding and optimising their utility in important technological applications such as catalysis. Using newly developed in-situ transmission electron microscopy (TEM) specimen holders, the temperature dependent atomic structure of gold nanoparticles in the size range 5-12 nm has been investigated. In this size interval, the decahedral morphology has been identified as the most favourable structure at or above room temperature, while particle surface roughening becomes evident above 600 0 C. An icosahedral transition has also been identified at low temperature in particles under 9 nm in diameter. These experimental results are consistent with recently published temperature dependent equilibrium phase maps for gold nanoparticles.

  18. Atomic and electronic structures of divacancy in graphene nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Zhao Jun [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Zeng Hui, E-mail: zenghui@yangtzeu.edu.cn [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Wei Jianwei [School of Mathematics and Physics, Chongqing University of Technology, Chongqing 400054 (China)

    2012-01-15

    First principles calculations have been performed to investigate the electronic structures and transport properties of defective graphene nanoribbons (GNRs) in the presence of pentagon-octagon-pentagon (5-8-5) defects. Electronic band structure results reveal that 5-8-5 defects in the defective zigzag graphene nanoribbon (ZGNR) is unfavorable for electronic transport. However, such defects in the defective armchair graphene nanoribbon (AGNR) give rise to smaller band gap than that in the pristine AGNR, and eventually results in semiconductor to metal-like transition. The distinct roles of 5-8-5 defects in two kinds of edged-GNR are attributed to the different coupling between {pi}{sup Low-Asterisk} and {pi} subbands influenced by the defects. Our findings indicate the possibility of a new route to improve the electronic transport properties of graphene nanoribbons via tailoring the atomic structures by ion irradiation.

  19. Variable temperature investigation of the atomic structure of gold nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Young, N P; Kirkland, A I [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Huis, M A van; Zandbergen, H W [Kavli Insitute of Nanoscience, Delft University of Technolgy, Lorentzweg 1, NL-2628CJ, Delft (Netherlands); Xu, H, E-mail: neil.young@materials.ox.ac.u [Department of Geology and Geophysics, and Materials Science Program, University of Wisconsin-Madison, Madison, Wisconsin (United States)

    2010-07-01

    The characterisation of nanoparticle structures is the first step towards understanding and optimising their utility in important technological applications such as catalysis. Using newly developed in-situ transmission electron microscopy (TEM) specimen holders, the temperature dependent atomic structure of gold nanoparticles in the size range 5-12 nm has been investigated. In this size interval, the decahedral morphology has been identified as the most favourable structure at or above room temperature, while particle surface roughening becomes evident above 600{sup 0}C. An icosahedral transition has also been identified at low temperature in particles under 9 nm in diameter. These experimental results are consistent with recently published temperature dependent equilibrium phase maps for gold nanoparticles.

  20. Bounds on the Effect of Progressive Structural Degradation

    DEFF Research Database (Denmark)

    Achtziger, Wolfgang; Bendsøe, Martin P; Taylor, John E.

    1997-01-01

    Problem formulations are presented for the evaluation of upper and lower bounds on the effect of progressive structural degradation. For the purposes of this study, degradation effect is measured by an increase in global structural compliance (flexibility). Thus the stated bounds are given simply...

  1. Bounds on the Effect of Progressive Structural Degradation

    DEFF Research Database (Denmark)

    Achtziger, W.; Bendsøe, Martin P; Taylor, John E.

    1998-01-01

    Problem formulations are presented for the evaluation of upper and lower bounds on the effect of progressive structural degradation. For the purposes of this study, degradation effect is measured by an increase in global structural compliance (flexibility). Thus the slated bounds are given simply...

  2. Equilibrium structure and atomic vibrations of Nin clusters

    Science.gov (United States)

    Borisova, Svetlana D.; Rusina, Galina G.

    2017-12-01

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

  3. The influence of the surface atomic structure on surface diffusion

    International Nuclear Information System (INIS)

    Ghaleb, Dominique

    1984-03-01

    This work represents the first quantitative study of the influence of the surface atomic structure on surface diffusion (in the range: 0.2 Tf up 0.5 Tf; Tf: melting temperature of the substrate). The analysis of our results on a microscopic scale shows low formation and migration energies for adatoms; we can describe the diffusion on surfaces with a very simple model. On (110) surfaces at low temperature the diffusion is controlled by the exchange mechanism; at higher temperature direct jumps of adatoms along the channels contribute also to the diffusion process. (author) [fr

  4. Atomic structures of Cd Te and Cd Se (110) surfaces

    International Nuclear Information System (INIS)

    Watari, K.; Ferraz, A.C.

    1996-01-01

    Results are reported based on the self-consistent density-functional theory, within the local-density approximation using ab-initio pseudopotentials of clean Cd Te and Cd Se (110) surfaces. We analyzed the trends for the equilibrium atomic structures, and the variations of the bond angles at the II-VI (110). The calculations are sensitive to the ionicity of the materials and the results are in agreement with the arguments which predict that the relaxed zinc-blend (110) surfaces should depend on ionicity. (author). 17 refs., 1 figs., 3 tabs

  5. Multiconfiguration Dirac-Fock method for atomic structure

    International Nuclear Information System (INIS)

    Sasaki, Ken

    1982-02-01

    The multiconfiguration Dirac-Fock method for calculating the atomic structure is reviewed in some detail. Being more comprehensive than the ones introduced in Desclaux's paper, the mathematical formulae derived in this review are more helpful to trace the thread of ideas and understand the algorithm in Desclaux's computer program which embodied the method. A detailed analysis is made on the restrictions on how the program is used, that is, on the fact that it does not apply to the problem where the configuration mixing occurs via the one-electron Hamiltonian. Finally, in conclusion, a way to overcome the difficulty is suggested. (author)

  6. Structure of the Balmer jump. The isolated hydrogen atom

    Science.gov (United States)

    Calvo, F.; Belluzzi, L.; Steiner, O.

    2018-06-01

    Context. The spectrum of the hydrogen atom was explained by Bohr more than one century ago. We revisit here some of the aspects of the underlying quantum structure, with a modern formalism, focusing on the limit of the Balmer series. Aims: We investigate the behaviour of the absorption coefficient of the isolated hydrogen atom in the neighbourhood of the Balmer limit. Methods: We analytically computed the total cross-section arising from bound-bound and bound-free transitions in the isolated hydrogen atom at the Balmer limit, and established a simplified semi-analytical model for the surroundings of that limit. We worked within the framework of the formalism of Landi Degl'Innocenti & Landolfi (2004, Astrophys. Space Sci. Lib., 307), which permits an almost straight-forward generalization of our results to other atoms and molecules, and which is perfectly suitable for including polarization phenomena in the problem. Results: We analytically show that there is no discontinuity at the Balmer limit, even though the concept of a "Balmer jump" is still meaningful. Furthermore, we give a possible definition of the location of the Balmer jump, and we check that this location is dependent on the broadening mechanisms. At the Balmer limit, we compute the cross-section in a fully analytical way. Conclusions: The Balmer jump is produced by a rapid drop of the total Balmer cross-section, yet this variation is smooth and continuous when both bound-bound and bound-free processes are taken into account, and its shape and location is dependent on the broadening mechanisms.

  7. Theoretical studies of atomic transitions: Progress report, March 15, 1985-March 14, 1988

    International Nuclear Information System (INIS)

    Froese Fischer, C.

    1987-09-01

    Allowed and forbidden transitions have been studied for a number of atomic systems of interest in astrophysics, laser physics, or fusion research. All calculations have been based on the multiconfiguration Hartree-Fock (MCHF) method extended to include relativistic corrections in the Breit-Pauli approximation. The computer codes for this atomic structure software package were transferred to the CRAY supercomputer and modified for more convenient computation. Techniques were developed to enhance the range of problems considered, by either increasing the accuracy of prediction or increasing the complexity of problems considered. An example is the prediction of a bound state for Ca - for which experimental evidence was inconclusive. Several different types of problems have been considered. A study of energy levels and lifetimes of a Rydberg series can given insight into electronic structure and explain deviations from regular behavior, and a number of such studies were performed. With the MCHF + Breit-Pauli approach it has been possible to determine a large portion of a spectrum. In core excited quartets of Na, autoionization along spin-orbit mixing and term dependence were all important in predicting lifetimes in excellent agreement with the most recent experiments. Some photoionization studies were performed which, like autoionization require the calculation of continuum functions. Finally, an attempt was made to combine the MCHF method with many-body perturbation theory so as to build on the strengths of both. 13 refs., 2 figs., 3 tabs

  8. Atomic Structure of Type VI Contractile Sheath from Pseudomonas aeruginosa.

    Science.gov (United States)

    Salih, Osman; He, Shaoda; Planamente, Sara; Stach, Lasse; MacDonald, James T; Manoli, Eleni; Scheres, Sjors H W; Filloux, Alain; Freemont, Paul S

    2018-02-06

    Pseudomonas aeruginosa has three type VI secretion systems (T6SSs), H1-, H2-, and H3-T6SS, each belonging to a distinct group. The two T6SS components, TssB/VipA and TssC/VipB, assemble to form tubules that conserve structural/functional homology with tail sheaths of contractile bacteriophages and pyocins. Here, we used cryoelectron microscopy to solve the structure of the H1-T6SS P. aeruginosa TssB1C1 sheath at 3.3 Å resolution. Our structure allowed us to resolve some features of the T6SS sheath that were not resolved in the Vibrio cholerae VipAB and Francisella tularensis IglAB structures. Comparison with sheath structures from other contractile machines, including T4 phage and R-type pyocins, provides a better understanding of how these systems have conserved similar functions/mechanisms despite evolution. We used the P. aeruginosa R2 pyocin as a structural template to build an atomic model of the TssB1C1 sheath in its extended conformation, allowing us to propose a coiled-spring-like mechanism for T6SS sheath contraction. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

  9. Atom

    International Nuclear Information System (INIS)

    Auffray, J.P.

    1997-01-01

    The atom through centuries, has been imagined, described, explored, then accelerated, combined...But what happens truly inside the atom? And what are mechanisms who allow its stability? Physicist and historian of sciences, Jean-Paul Auffray explains that these questions are to the heart of the modern physics and it brings them a new lighting. (N.C.)

  10. Hot atom reactions involving multivalent and univalent species. Progress report, February 1979-January 1980

    International Nuclear Information System (INIS)

    Tang, Y.N.

    1980-01-01

    The major progress during this period was in the study of recoil 31 Si and recoil 11 C reactions and in the initiation of the studies on the interaction of molecular tritium on solid surfaces. For the recoil 31 Si systems, heterogeneous hydrogenation experiments have been designed to positively confirm that a major unknown product, derived from the interaction of 31 Si atoms with 1,3-butadiene, is 1-silacyclopenta-2,4-diene. This compound has been shown to be very sensitive to γ-ray irradiation and to be thermally unstable at a temperature higher than 100 0 C. Another recoil 31 Si experiment was designed to review the mechanism of the 31 Si abstraction reactions. From the fact that high yields of [ 31 Si]-1-fluorosilacyclopent-3-ene were obtained as a product from a mixture of PH 3 and PF 3 together with 1,3-butadiene, the stepwise abstraction mechanism is definitely much more predominant than the possible simultaneous abstraction. Other recoil 31 Si works involved a detailed systematic composition study of 31 SiF 2 reactions with 1,3-butadiene, some neon moderator studies, and the continuation of the studies on the reactions of 31 SiF 2 and 31 SiH 2 with conjugated hexadienes. By using 2- 14 C-propanone and 1,3- 14 C-propanone, the mechanism of solvent-free oxidative cleavage of propanone by KMnO 4 was elucidated. Information thus derived was used to degradate the 11 C-labelled propadiene derived from the reactions of recoil 11 C atoms with ethylene. Results indicate that 73% of the 11 C-labelled propadiene was center-labelled. This value was observed to change with additives. Various mechanistic studies on the heterogeneous interactions of molecular T 2 on solid surfaces such as Pd supported on active carbon have been initiated

  11. 76 FR 77561 - Atomic Safety and Licensing Board; In the Matter of Progress Energy Florida, Inc.; (Levy County...

    Science.gov (United States)

    2011-12-13

    ...] Atomic Safety and Licensing Board; In the Matter of Progress Energy Florida, Inc.; (Levy County Nuclear....\\1\\ On February 23, 2009, this Board was established to handle the matter and to preside over any... resulting from active and passive dewatering; 2. Impacts resulting from the connection of the site to the...

  12. 77 FR 51832 - Atomic Safety and Licensing Board; In the Matter of Progress Energy Florida, Inc. (Levy County...

    Science.gov (United States)

    2012-08-27

    ...] Atomic Safety and Licensing Board; In the Matter of Progress Energy Florida, Inc. (Levy County Nuclear... testimony are being heard, all of the proceedings will be open to the public. See 10 CFR 2.328. A. Matters.... Impacts resulting from active and passive dewatering; 2. Impacts resulting from the connection of the site...

  13. Atomic and electronic structures of an extremely fragile liquid.

    Science.gov (United States)

    Kohara, Shinji; Akola, Jaakko; Patrikeev, Leonid; Ropo, Matti; Ohara, Koji; Itou, Masayoshi; Fujiwara, Akihiko; Yahiro, Jumpei; Okada, Junpei T; Ishikawa, Takehiko; Mizuno, Akitoshi; Masuno, Atsunobu; Watanabe, Yasuhiro; Usuki, Takeshi

    2014-12-18

    The structure of high-temperature liquids is an important topic for understanding the fragility of liquids. Here we report the structure of a high-temperature non-glass-forming oxide liquid, ZrO2, at an atomistic and electronic level. The Bhatia-Thornton number-number structure factor of ZrO2 does not show a first sharp diffraction peak. The atomic structure comprises ZrO5, ZrO6 and ZrO7 polyhedra with a significant contribution of edge sharing of oxygen in addition to corner sharing. The variety of large oxygen coordination and polyhedral connections with short Zr-O bond lifetimes, induced by the relatively large ionic radius of zirconium, disturbs the evolution of intermediate-range ordering, which leads to a reduced electronic band gap and increased delocalization in the ionic Zr-O bonding. The details of the chemical bonding explain the extremely low viscosity of the liquid and the absence of a first sharp diffraction peak, and indicate that liquid ZrO2 is an extremely fragile liquid.

  14. Michael Faraday and the concept of atomic structure

    International Nuclear Information System (INIS)

    Pocock, R.F.

    1991-01-01

    Written to commemorate the bicentenary of Faraday's birth, this article surveys his influence on atomic theory during the 19th and early 20th centuries. It identifies which developments were derived from projects which he had started; it shows that his ideas and methods determined the direction of researches which he had not himself initiated. The account is in the form of a chronological narrative. This is based entirely on published sources, and the treatment is non-mathematical. In consequence it contains no new factual data. The presentation of Faraday's work in this particular context is, however, original. Although not covering studies of the nucleus - which were mostly later than the period considered -this article describes the origins of modern theories of atomic structure reasonably completely. It is a useful overview for engineers unfamiliar with details of the history of physics. In addition, it is a case-study of the persistence of scientific ideas in researches occupying a century or more. (author)

  15. Progress Toward NLC/GLC Prototype Accelerator Structures

    International Nuclear Information System (INIS)

    Wang, J

    2004-01-01

    The accelerator structure groups for NLC (Next Linear Collider) and GLC (Global Linear Colliders) have successfully collaborated on the research and development of a major series of advanced accelerator structures based on room-temperature technology at X-band frequency. The progress in design, simulation, microwave measurement and high gradient tests are summarized in this paper. The recent effort in design and fabrication of the accelerator structure prototype for the main linac is presented in detail including HOM (High Order Mode) suppression and design of HOM couplers and fundamental mode couplers, optimized accelerator cavities as well as plans for future structures

  16. Progression of 3D Protein Structure and Dynamics Measurements

    Science.gov (United States)

    Sato-Tomita, Ayana; Sekiguchi, Hiroshi; Sasaki, Yuji C.

    2018-06-01

    New measurement methodologies have begun to be proposed with the recent progress in the life sciences. Here, we introduce two new methodologies, X-ray fluorescence holography for protein structural analysis and diffracted X-ray tracking (DXT), to observe the dynamic behaviors of individual single molecules.

  17. Recent progress in structural biology: lessons from our research history.

    Science.gov (United States)

    Nitta, Ryo; Imasaki, Tsuyoshi; Nitta, Eriko

    2018-05-16

    The recent 'resolution revolution' in structural analyses of cryo-electron microscopy (cryo-EM) has drastically changed the research strategy for structural biology. In addition to X-ray crystallography and nuclear magnetic resonance spectroscopy, cryo-EM has achieved the structural analysis of biological molecules at near-atomic resolution, resulting in the Nobel Prize in Chemistry 2017. The effect of this revolution has spread within the biology and medical science fields affecting everything from basic research to pharmaceutical development by visualizing atomic structure. As we have used cryo-EM as well as X-ray crystallography since 2000 to elucidate the molecular mechanisms of the fundamental phenomena in the cell, here we review our research history and summarize our findings. In the first half of the review, we describe the structural mechanisms of microtubule-based motility of molecular motor kinesin by using a joint cryo-EM and X-ray crystallography method. In the latter half, we summarize our structural studies on transcriptional regulation by X-ray crystallography of in vitro reconstitution of a multi-protein complex.

  18. Atomic and electronic structure of surfaces theoretical foundations

    CERN Document Server

    Lannoo, Michel

    1991-01-01

    Surfaces and interfaces play an increasingly important role in today's solid state devices. In this book the reader is introduced, in a didactic manner, to the essential theoretical aspects of the atomic and electronic structure of surfaces and interfaces. The book does not pretend to give a complete overview of contemporary problems and methods. Instead, the authors strive to provide simple but qualitatively useful arguments that apply to a wide variety of cases. The emphasis of the book is on semiconductor surfaces and interfaces but it also includes a thorough treatment of transition metals, a general discussion of phonon dispersion curves, and examples of large computational calculations. The exercises accompanying every chapter will be of great benefit to the student.

  19. On the nodal structure of atomic and molecular Wigner functions

    International Nuclear Information System (INIS)

    Dahl, J.P.; Schmider, H.

    1996-01-01

    In previous work on the phase-space representation of quantum mechanics, we have presented detailed pictures of the electronic one-particle reduced Wigner function for atoms and small molecules. In this communication, we focus upon the nodal structure of the function. On the basis of the simplest systems, we present an expression which relates the oscillatory decay of the Wigner function solely to the dot product of the position and momentum vector, if both arguments are large. We then demonstrate the regular behavior of nodal patterns for the larger systems. For the molecular systems, an argument analogous to the open-quotes bond-oscillatory principleclose quotes for momentum densities links the nuclear framework to an additional oscillatory term in momenta parallel to bonds. It is shown that these are visible in the Wigner function in terms of characteristic nodes

  20. The atomic and electronic structure of amorphous silicon nitride

    International Nuclear Information System (INIS)

    Alvarez, F.; Valladares, A.A.

    2002-01-01

    Using a novel approach to the ab initio generation of random networks we constructed two nearly stoichiometric samples of amorphous silicon nitride with the same content x= 1.29. The two 64-atom periodically-continued cubic diamond-like cells contain 28 silicons and 36 nitrogens randomly substituted, and were amorphized with a 6 f s time step by heating them to just below their melting temperature with a Harris-functional based, molecular dynamics code in the LDA approximation. The averaged total radial distribution function (RDF) obtained is compared with some existing Tersoff-like potential simulations and with experiment; ours agree with experiment. All the partial radial features are calculated and the composition of the second peak also agrees with experiment. The electronic structure is calculated and the optical gaps obtained using both a HOMO-LUMO approach and the Tauc-like procedure developed recently that gives reasonable gaps. (Author)

  1. Progressive fracture of polymer matrix composite structures: A new approach

    Science.gov (United States)

    Chamis, C. C.; Murthy, P. L. N.; Minnetyan, L.

    1992-01-01

    A new approach independent of stress intensity factors and fracture toughness parameters has been developed and is described for the computational simulation of progressive fracture of polymer matrix composite structures. The damage stages are quantified based on physics via composite mechanics while the degradation of the structural behavior is quantified via the finite element method. The approach account for all types of composite behavior, structures, load conditions, and fracture processes starting from damage initiation, to unstable propagation and to global structural collapse. Results of structural fracture in composite beams, panels, plates, and shells are presented to demonstrate the effectiveness and versatility of this new approach. Parameters and guidelines are identified which can be used as criteria for structural fracture, inspection intervals, and retirement for cause. Generalization to structures made of monolithic metallic materials are outlined and lessons learned in undertaking the development of new approaches, in general, are summarized.

  2. Hot atom reactions involving multivalent and univalent species. Progress report, February 1979-January 1980

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Y.N.

    1980-01-01

    The major progress during this period was in the study of recoil /sup 31/Si and recoil /sup 11/C reactions and in the initiation of the studies on the interaction of molecular tritium on solid surfaces. For the recoil /sup 31/Si systems, heterogeneous hydrogenation experiments have been designed to positively confirm that a major unknown product, derived from the interaction of /sup 31/Si atoms with 1,3-butadiene, is 1-silacyclopenta-2,4-diene. This compound has been shown to be very sensitive to ..gamma..-ray irradiation and to be thermally unstable at a temperature higher than 100/sup 0/C. Another recoil /sup 31/Si experiment was designed to review the mechanism of the /sup 31/Si abstraction reactions. From the fact that high yields of (/sup 31/Si)-1-fluorosilacyclopent-3-ene were obtained as a product from a mixture of PH/sub 3/ and PF/sub 3/ together with 1,3-butadiene, the stepwise abstraction mechanism is definitely much more predominant than the possible simultaneous abstraction. Other recoil /sup 31/Si works involved a detailed systematic composition study of /sup 31/SiF/sub 2/ reactions with 1,3-butadiene, some neon moderator studies, and the continuation of the studies on the reactions of /sup 31/SiF/sub 2/ and /sup 31/SiH/sub 2/ with conjugated hexadienes. By using 2-/sup 14/C-propanone and 1,3-/sup 14/C-propanone, the mechanism of solvent-free oxidative cleavage of propanone by KMnO/sub 4/ was elucidated. Information thus derived was used to degradate the /sup 11/C-labelled propadiene derived from the reactions of recoil /sup 11/C atoms with ethylene. Results indicate that 73% of the /sup 11/C-labelled propadiene was center-labelled. This value was observed to change with additives. Various mechanistic studies on the heterogeneous interactions of molecular T/sub 2/ on solid surfaces such as Pd supported on active carbon have been initiated.

  3. Dopant distributions in n-MOSFET structure observed by atom probe tomography

    International Nuclear Information System (INIS)

    Inoue, K.; Yano, F.; Nishida, A.; Takamizawa, H.; Tsunomura, T.; Nagai, Y.; Hasegawa, M.

    2009-01-01

    The dopant distributions in an n-type metal-oxide-semiconductor field effect transistor (MOSFET) structure were analyzed by atom probe tomography. The dopant distributions of As, P, and B atoms in a MOSFET structure (gate, gate oxide, channel, source/drain extension, and halo) were obtained. P atoms were segregated at the interface between the poly-Si gate and the gate oxide, and on the grain boundaries of the poly-Si gate, which had an elongated grain structure along the gate height direction. The concentration of B atoms was enriched near the edge of the source/drain extension where the As atoms were implanted.

  4. Dopant distributions in n-MOSFET structure observed by atom probe tomography.

    Science.gov (United States)

    Inoue, K; Yano, F; Nishida, A; Takamizawa, H; Tsunomura, T; Nagai, Y; Hasegawa, M

    2009-11-01

    The dopant distributions in an n-type metal-oxide-semiconductor field effect transistor (MOSFET) structure were analyzed by atom probe tomography. The dopant distributions of As, P, and B atoms in a MOSFET structure (gate, gate oxide, channel, source/drain extension, and halo) were obtained. P atoms were segregated at the interface between the poly-Si gate and the gate oxide, and on the grain boundaries of the poly-Si gate, which had an elongated grain structure along the gate height direction. The concentration of B atoms was enriched near the edge of the source/drain extension where the As atoms were implanted.

  5. Review of recent progresses on flexible oxide semiconductor thin film transistors based on atomic layer deposition processes

    Science.gov (United States)

    Sheng, Jiazhen; Han, Ki-Lim; Hong, TaeHyun; Choi, Wan-Ho; Park, Jin-Seong

    2018-01-01

    The current article is a review of recent progress and major trends in the field of flexible oxide thin film transistors (TFTs), fabricating with atomic layer deposition (ALD) processes. The ALD process offers accurate controlling of film thickness and composition as well as ability of achieving excellent uniformity over large areas at relatively low temperatures. First, an introduction is provided on what is the definition of ALD, the difference among other vacuum deposition techniques, and the brief key factors of ALD on flexible devices. Second, considering functional layers in flexible oxide TFT, the ALD process on polymer substrates may improve device performances such as mobility and stability, adopting as buffer layers over the polymer substrate, gate insulators, and active layers. Third, this review consists of the evaluation methods of flexible oxide TFTs under various mechanical stress conditions. The bending radius and repetition cycles are mostly considering for conventional flexible devices. It summarizes how the device has been degraded/changed under various stress types (directions). The last part of this review suggests a potential of each ALD film, including the releasing stress, the optimization of TFT structure, and the enhancement of device performance. Thus, the functional ALD layers in flexible oxide TFTs offer great possibilities regarding anti-mechanical stress films, along with flexible display and information storage application fields. Project supported by the National Research Foundation of Korea (NRF) (No. NRF-2017R1D1A1B03034035), the Ministry of Trade, Industry & Energy (No. #10051403), and the Korea Semiconductor Research Consortium.

  6. Twenty-third Semiannual Report of the Commission to the Congress, January 1958. Progress in peaceful uses of atomic energy July - December 1957

    Energy Technology Data Exchange (ETDEWEB)

    Strauss, Lewis L.

    1958-01-31

    The document represents the twenty-third semiannual Atomic Energy Commission (AEC) report to Congress. The report sums up the major activities and developments in the national atomic energy program covering the period July - December 1957. A special part one of this semiannual report is titled ''Progress in the Peaceful Uses of Atomic Energy - A 3-year Summary.

  7. Iron phosphate glasses: Bulk properties and atomic scale structure

    Energy Technology Data Exchange (ETDEWEB)

    Joseph, Kitheri; Stennett, Martin C.; Hyatt, Neil C.; Asuvathraman, R.; Dube, Charu L.; Gandy, Amy S.; Govindan Kutty, K. V.; Jolley, Kenny; Vasudeva Rao, P. R.; Smith, Roger

    2017-10-01

    Bulk properties such as glass transition temperature, density and thermal expansion of iron phosphate glass compositions, with replacement of Cs by Ba, are investigated as a surrogate for the transmutation of 137Cs to 137Ba, relevant to the immobilisation of Cs in glass. These studies are required to establish the appropriate incorporation rate of 137Cs in iron phosphate glass. Density and glass transition temperature increases with the addition of BaO indicating the shrinkage and reticulation of the iron phosphate glass network. The average thermal expansion coefficient reduces from 19.8 × 10-6 K-1 to 13.4 × 10-6 K-1, when 25 wt. % of Cs2O was replaced by 25 wt. % of BaO in caesium loaded iron phosphate glass. In addition to the above bulk properties, the role of Ba as a network modifier in the structure of iron phosphate glass is examined using various spectroscopic techniques. The FeII content and average coordination number of iron in the glass network was estimated using Mössbauer spectroscopy. The FeII content in the un-doped iron phosphate glass and barium doped iron phosphate glasses was 20, 21 and 22 ± 1% respectively and the average Fe coordination varied from 5.3 ± 0.2 to 5.7 ± 0.2 with increasing Ba content. The atomic scale structure was further probed by Fe K-edge X-ray absorption spectroscopy. The average coordination number provided by extended X-ray absorption fine structure spectroscopy and X-ray absorption near edge structure was in good agreement with that given by the Mössbauer data.

  8. Structural MRI correlates of amyotrophic lateral sclerosis progression.

    Science.gov (United States)

    Senda, Joe; Atsuta, Naoki; Watanabe, Hirohisa; Bagarinao, Epifanio; Imai, Kazunori; Yokoi, Daichi; Riku, Yuichi; Masuda, Michihito; Nakamura, Ryoichi; Watanabe, Hazuki; Ito, Mizuki; Katsuno, Masahisa; Naganawa, Shinji; Sobue, Gen

    2017-11-01

    Amyotrophic lateral sclerosis (ALS) presents with varying degrees of brain degeneration that can extend beyond the corticospinal tract (CST). Furthermore, the clinical course and progression of ALS varies widely. Brain degeneration detected using structural MRI could reflect disease progression. On study registration, 3-Tesla volumetric MRI and diffusion tensor imaging scans were obtained at baseline in 38 healthy controls and 67 patients with sporadic ALS. Patients had Amyotrophic Lateral Sclerosis Functional Rating Scale-Revised (ALSFRS-R) scores of ≥36 and did not have the chromosome 9, open reading frame 72 repeat expansion. Six months later, changes in ALSFRS-R (ΔALSFRS-R) scores were calculated and patients were grouped into three categories, namely, patients with slow progression with ΔALSFRS-R scores ≤3 (n=19), intermediate progression with ΔALSFRS-R scores =4, 5 and 6 (n=36) and rapid progression with ΔALSFRS-R scores ≥7 (n=12). We analysed voxel-based morphometry and tract-based spatial statistics among these subgroups and controls. In comparison with controls, patients with ALS showed grey matter atrophy and decreased fractional anisotropy beyond the motor cortex and CST, especially in the frontotemporal lobes and basal ganglia. Moreover, the degree of change was highly proportional to ΔALSFRS-R at the 6-month assessment. A more rapid disease progression and poorer functional decline were associated with greater involvement of the extra-motor cortex and basal ganglia, suggesting that the spatial extent of brain involvement can be an indicator of the progression in ALS. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

  9. Atomic Resolution Imaging of Nanoscale Structural Ordering in a Complex Metal Oxide Catalyst

    KAUST Repository

    Zhu, Yihan; Wang, Qingxiao; Zhao, Lan; Teng, Baiyang; Lu, Weimin; Han, Yu

    2012-01-01

    The determination of the atomic structure of a functional material is crucial to understanding its "structure-to-property" relationship (e.g., the active sites in a catalyst), which is however challenging if the structure possesses complex

  10. Structure sensitivity in CO oxidation by a single Au atom supported on ceria

    NARCIS (Netherlands)

    Song, W.; Hensen, E.J.M.

    2013-01-01

    The mechanism of CO oxidation by a CeO2(110)-supported gold atom has been investigated by DFT calculations. A novel stable surface structure has been identified in which one surface O atom of ceria migrates toward the isolated Au atom, resulting in a surface Au–O species that can react with CO.

  11. New version: GRASP2K relativistic atomic structure package

    Science.gov (United States)

    Jönsson, P.; Gaigalas, G.; Bieroń, J.; Fischer, C. Froese; Grant, I. P.

    2013-09-01

    , Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 730252 No. of bytes in distributed program, including test data, etc.: 14808872 Distribution format: tar.gz Programming language: Fortran. Computer: Intel Xeon, 2.66 GHz. Operating system: Suse, Ubuntu, and Debian Linux 64-bit. RAM: 500 MB or more Classification: 2.1. Catalogue identifier of previous version: ADZL_v1_0 Journal reference of previous version: Comput. Phys. Comm. 177 (2007) 597 Does the new version supersede the previous version?: Yes Nature of problem: Prediction of atomic properties — atomic energy levels, oscillator strengths, radiative decay rates, hyperfine structure parameters, Landé gJ-factors, and specific mass shift parameters — using a multiconfiguration Dirac-Hartree-Fock approach. Solution method: The computational method is the same as in the previous GRASP2K [1] version except that for v3 codes the njgraf library module [2] for recoupling has been replaced by librang [3,4]. Reasons for new version: New angular libraries with improved performance are available. Also methodology for transforming from jj- to LSJ-coupling has been developed. Summary of revisions: New angular libraries where the coefficients of fractional parentage have been extended to j=9/2, making calculations feasible for the lanthanides and actinides. Inclusion of a new program jj2lsj, which reports the percentage composition of the wave function in LSJ. Transition programs have been modified to produce a file of transition data with one record for each transition in the same format as Atsp2K [C. Froese Fischer, G. Tachiev, G. Gaigalas and M.R. Godefroid, Comput. Phys. Commun. 176 (2007) 559], which identifies each atomic state by the total energy and a label for the CSF with the largest expansion coefficient in LSJ intermediate coupling. Updated to 64-bit architecture. A

  12. Correlated charge-changing ion-atom collisions. Progress report, 16 February 1993--15 April 1994

    International Nuclear Information System (INIS)

    Tanis, J.A.

    1994-04-01

    This report summarizes the progress and accomplishments of research supported by DOE. This work involves the experimental investigation of fundamental atomic processes in collisions of few-electron, charged projectile ions with neutral gas targets or electrons. The major emphasis is the study of collision processes involving two active electrons, and particularly those in which the electron-electron interaction plays a role. New results have been obtained for studies involving (1) continuum-electron emission, (2) double ionization of helium and Li + , and (3) resonant recombination of atomic ions. Experiments were conducted using accelerators at Western Michigan University, Michigan State University, Indiana University, Lawrence Livermore Laboratory, and the Institute of Nuclear Research, Debrecen, Hungary. Brief summaries of work completed and work in progress are given

  13. Emergent intelligent properties of progressively structured pattern recognition nets

    Energy Technology Data Exchange (ETDEWEB)

    Aleksander, I

    1983-07-01

    The n-tuple recognition net is seen as a building brick of a progression of network structures. The emergent intelligent properties of such systems are discussed. They include the amplification of confidence for the recognition of images that differ in small detail, a short term memory of the last seen image, sequence sensitivity, sequence sensitivity, sequence acceptance and saccadic inspection as an aid in scene analysis. 12 references.

  14. Structure and stability of semiconductor tip apexes for atomic force microscopy

    International Nuclear Information System (INIS)

    Pou, P; Perez, R; Ghasemi, S A; Goedecker, S; Jelinek, P; Lenosky, T

    2009-01-01

    The short range force between the tip and the surface atoms, that is responsible for atomic-scale contrast in atomic force microscopy (AFM), is mainly controlled by the tip apex. Thus, the ability to image, manipulate and chemically identify single atoms in semiconductor surfaces is ultimately determined by the apex structure and its composition. Here we present a detailed and systematic study of the most common structures that can be expected at the apex of the Si tips used in experiments. We tackle the determination of the structure and stability of Si tips with three different approaches: (i) first principles simulations of small tip apexes; (ii) simulated annealing of a Si cluster; and (iii) a minima hopping study of large Si tips. We have probed the tip apexes by making atomic contacts between the tips and then compared force-distance curves with the experimental short range forces obtained with dynamic force spectroscopy. The main conclusion is that although there are multiple stable solutions for the atomically sharp tip apexes, they can be grouped into a few types with characteristic atomic structures and properties. We also show that the structure of the last atomic layers in a tip apex can be both crystalline and amorphous. We corroborate that the atomically sharp tips are thermodynamically stable and that the tip-surface interaction helps to produce the atomic protrusion needed to get atomic resolution.

  15. Committee on Atomic, Molecular, and Optical Sciences (CAMOS). Technical progress report ampersand continuation proposal, February 1, 1993--January 31, 1994

    International Nuclear Information System (INIS)

    Taylor, R.D.

    1997-01-01

    The Committee on Atomic, Molecular and Optical Sciences (CAMOS) of the National Research Council (NRC) is charged with monitoring the health of the field of atomic, molecular, and optical (AMO) science in the United States. Accordingly, the Committee identifies and examines both broad and specific issues affecting the field. Regular meetings, teleconferences, briefings from agencies and the scientific community, the formation of study panels to prepare reports, and special symposia are among the mechanisms used by the CAMOS to meet its charge. This progress report presents a review of CAMOS activities from February 1, 1993 to January 31, 1994. The details of prior activities are discussed in earlier progress reports. This report also includes the status of activities associated with the CAMOS study on the field that is being conducted by the Panel on the Future of Atomic, Molecular, and Optical Sciences (FAMOS). During the above period, CAMOS has continued to track and participate in, when requested, discussions on the health of the field. Much of the perspective of CAMOS has been presented in the recently-published report Research Briefing on Selected Opportunities in Atomic, Molecular, and Optical Sciences. That report has served as the basis for briefings to representatives of the federal government as well as the community-at-large. In keeping with its charge to monitor the health of the field, CAMOS launched a study designed to highlight future directions of the field

  16. Fundamental problem in the relativistic approach to atomic structure theory

    International Nuclear Information System (INIS)

    Kagawa, Takashi

    1987-01-01

    It is known that the relativistic atomic structure theory contains a serious fundamental problem, so-called the Brown-Ravenhall (BR) problem or variational collapse. This problem arises from the fact that the energy spectrum of the relativistic Hamiltonian for many-electron systems is not bounded from below because the negative-energy solutions as well as the positive-energy ones are obtained from the relativistic equation. This report outlines two methods to avoid the BR problem in the relativistic calculation, that is, the projection operator method and the general variation method. The former method is described first. The use of a modified Hamiltonian containing a projection operator which projects the positive-energy solutions in the relativistic wave equation has been proposed to remove the BR difficulty. The problem in the use of the projection operator method is that the projection operator for the system cannot be determined uniquely. The final part of this report outlines the general variation method. This method can be applied to any system, such as relativistic ones whose Hamiltonian is not bounded from below. (Nogami, K.)

  17. Atomic structure of intracellular amorphous calcium phosphate deposits.

    Science.gov (United States)

    Betts, F; Blumenthal, N C; Posner, A S; Becker, G L; Lehninger, A L

    1975-06-01

    The radial distribution function calculated from x-ray diffraction of mineralized cytoplasmic structures isolated from the hepatopancreas of the blue crab (Callinectes sapidus) is very similar to that previously found for synthetic amorphous calcium phosphate. Both types of mineral apparently have only short-range atomic order, represented as a neutral ion cluster of about 10 A in longest dimension, whose probable composition is expressed by the formula Ca9(PO4)6. The minor differences observed are attributed to the presence in the biological mineral of significant amounts of Mg-2+ and ATP. Synthetic amorphous calcium phosphate in contact with a solution containing an amount of ATP equivalent to that of the biological mineral failed to undergo conversion to the thermodynamically more stable hydroxyapatite. The amorphous calcium phosphate of the cytoplasmic mineral granules is similarly stable, and does not undergo conversion to hydroxyapatite, presumably owing to the presence of ATP and Mg-2+, known in inhibitors of the conversion process. The physiological implications of mineral deposits consisting of stabilized calcium phosphate ion clusters are discussed.

  18. Atomic structures and electronic properties of phosphorene grain boundaries

    International Nuclear Information System (INIS)

    Guo, Yu; Zhou, Si; Bai, Yizhen; Zhao, Jijun; Zhang, Junfeng

    2016-01-01

    Grain boundary (GB) is one main type of defects in two-dimensional (2D) crystals, and has significant impact on the physical properties of 2D materials. Phosphorene, a recently synthesized 2D semiconductor, possesses a puckered honeycomb lattice and outstanding electronic properties. It is very interesting to know the possible GBs present in this novel material, and how their properties differ from those in the other 2D materials. Based on first-principles calculations, we explore the atomic structure, thermodynamic stability, and electronic properties of phosphorene GBs. A total of 19 GBs are predicted and found to be energetically stable with formation energies much lower than those in graphene. These GBs do not severely affect the electronic properties of phosphorene: the band gap of perfect phosphorene is preserved, and the electron mobilities are only moderately reduced in these defective systems. Our theoretical results provide vital guidance for experimental tailoring the electronic properties of phosphorene as well as the device applications using phosphorene materials. (paper)

  19. Direct nuclear reactions and the structure of atomic nuclei

    International Nuclear Information System (INIS)

    Osterfeld, F.

    1985-01-01

    The present thesis deals with two different aspects of direct nuclear reactions, namely on the one hand with the microscopic calculation of the imaginary optical potential for the elastic nucleon-nucleus scattering as well as on the other hand with the microscopic analysis of giant magnetic resonances in atomic nuclei which are excited by (p,n) charge-exchange reactions. In the first part of the thesis the imaginary part of the optical potential for the elastic proton- and neutron-nucleus scattering is microscopically calculated in the framework of the so called nuclear-structure approximation to the optical potential. The calculations are performed in the Feshbach formalism in second-order perturbation theory corresponding to an effective projectile-target-nucleon interaction. In the second part of this thesis in the framework of microscopic nuclear models a complete analysis of different A(p,n)B charge-exchange reactions at high incident energies 160 MeV 90 Zr(p,n) reaction three collective spin-isospin resonances could be uniquely identified. (orig./HSI) [de

  20. Atomic structure calculations using the relativistic random phase approximation

    International Nuclear Information System (INIS)

    Cheng, K.T.; Johnson, W.R.

    1981-01-01

    A brief review is given for the relativistic random phase approximation (RRPA) applied to atomic transition problems. Selected examples of RRPA calculations on discrete excitations and photoionization are given to illustrate the need of relativistic many-body theories in dealing with atomic processes where both relativity and correlation are important

  1. The atom in international co-operation. Peace and progress through co-operation

    International Nuclear Information System (INIS)

    1965-01-01

    This issue describes the role of the IAEA in the context of international cooperation in bringing the benefits of atoms or nuclear energy in energy production, public health, water resources management and agriculture

  2. Halogen atom reactions activated by nuclear transformations. Progress report, February 15, 1975--February 14, 1976

    International Nuclear Information System (INIS)

    Rack, E.P.

    1976-02-01

    High energy reactions of halogen atoms or ions, activated by nuclear transformations, are being studied in gaseous, high pressure, and condensed phase saturated and unsaturated hydrocarbons, halomethanes, and other organic systems. Experimental and theoretical data are presented in the following areas: systematics of iodine hot atom reactions in halomethanes, reactions and systematics of iodine reactions with pentene and butene isomers, radiative neutron capture activated reactions of iodine with acetylene, gas to liquid to solid transition in hot atom chemistry, kinetic theory applications of hot atom reactions and the mathematical development of caging reactions, solvent dependence of the stereochemistry of the 38 Cl for Cl substitution following 37 Cl(n,γ) 38 Cl in liquid meso and dl-(CHFCl) 2 . A technique was also developed for the radioassay of Al in urine specimens

  3. Robust procedure for creating and characterizing the atomic structure of scanning tunneling microscope tips.

    Science.gov (United States)

    Tewari, Sumit; Bastiaans, Koen M; Allan, Milan P; van Ruitenbeek, Jan M

    2017-01-01

    Scanning tunneling microscopes (STM) are used extensively for studying and manipulating matter at the atomic scale. In spite of the critical role of the STM tip, procedures for controlling the atomic-scale shape of STM tips have not been rigorously justified. Here, we present a method for preparing tips in situ while ensuring the crystalline structure and a reproducibly prepared tip structure up to the second atomic layer. We demonstrate a controlled evolution of such tips starting from undefined tip shapes.

  4. Atomic structure of machined semiconducting chips: An x-ray absorption spectroscopy study

    Energy Technology Data Exchange (ETDEWEB)

    Paesler, M.; Sayers, D.

    1988-12-01

    X-ray absorption spectroscopy (XAS) has been used to examine the atomic structure of chips of germanium that were produced by single point diamond machining. It is demonstrated that although the local (nearest neighbor) atomic structure is experimentally quite similar to that of single crystal specimens information from more distant atoms indicates the presence of considerable stress. An outline of the technique is given and the strength of XAS in studying the machining process is demonstrated.

  5. The cytotoxicity of organobismuth compounds with certain molecular structures can be diminished by replacing the bismuth atom with an antimony atom in the molecules.

    Science.gov (United States)

    Kohri, Kumiko; Yoshida, Eiko; Yasuike, Shuji; Fujie, Tomoya; Yamamoto, Chika; Kaji, Toshiyuki

    2015-06-01

    Organic-inorganic hybrid molecules, which are composed of an organic structure and metal(s), are indispensable for synthetic chemical reactions; however, their toxicity has been incompletely understood. In the present study, we discovered two cytotoxic organobismuth compounds whose cytotoxicity diminished upon replacement of the intramolecular bismuth atom with an antimony atom. The intracellular accumulation of the organobismuth compounds was much higher than that of the organoantimony compounds with the corresponding organic structures. We also showed that both the organic structure and bismuth atom are required for certain organobismuth compounds to exert their cytotoxic effect, suggesting that the cytotoxicity of such a compound is a result of an interaction between the organic structure and the bismuth atom. The present data suggest that organobismuth compounds with certain molecular structures exhibit cytotoxicity via an interaction between the molecular structure and the bismuth atom, and this cytotoxicity can be diminished by replacing the bismuth atom with an antimony atom, resulting in lower intracellular accumulation.

  6. Division of Atomic Physics. Lund Institute of Technology. Progress Report 1993-1994

    International Nuclear Information System (INIS)

    Wahlstroem, C.G.

    1995-01-01

    The Division of Atomic Physics is responsible for basic physics teaching in all engineering disciplines and for specialized teaching in Optics, Atomic Physics, Spectroscopy, Laser Physics, and Non-Linear Optics. Research activities are mainly carried out in the fields of basic and applied spectroscopy, largely based on the use of lasers. Projects in the following areas are reported: Basic Atomic Physics - Atomic physics with high power laser radiation; Laser spectroscopic investigations of atomic and ionic excited states in the short-wavelength region; Laser spectroscopy in the visible; Theoretical Atomic Physics; Applied Optics and Quantum Electronics -High resolution spectroscopy; Photon echoes in Rare Earth Ion Doped Crystals; diode laser Spectroscopy; Environmental Remote Sensing -Tropospheric Ozone Lidar; Measurement of gases of geophysical origin; Industrial and Urban Pollution Measurements; Laser induced fluorescence of vegetation and water; Applications in Medicine and Biology - Tissue diagnostic using Laser-induced fluorescence; Photodynamic Therapy; Measurement of Optical Properties of Tissue with applications to Diagnostics; Two Photon Excited fluorescence Microscopy; Capillary Electrophoresis; New Techniques; Industrial Applications - Optical spectroscopy in Metallurgy; Physics of Electric Breakdown in Dielectric liquids; Optical Spectroscopy of Paper

  7. Division of Atomic Physics. Lund Institute of Technology. Progress Report 1993-1994

    Energy Technology Data Exchange (ETDEWEB)

    Wahlstroem, C.G. [ed.

    1995-12-31

    The Division of Atomic Physics is responsible for basic physics teaching in all engineering disciplines and for specialized teaching in Optics, Atomic Physics, Spectroscopy, Laser Physics, and Non-Linear Optics. Research activities are mainly carried out in the fields of basic and applied spectroscopy, largely based on the use of lasers. Projects in the following areas are reported: Basic Atomic Physics - Atomic physics with high power laser radiation; Laser spectroscopic investigations of atomic and ionic excited states in the short-wavelength region; Laser spectroscopy in the visible; Theoretical Atomic Physics; Applied Optics and Quantum Electronics -High resolution spectroscopy; Photon echoes in Rare Earth Ion Doped Crystals; diode laser Spectroscopy; Environmental Remote Sensing -Tropospheric Ozone Lidar; Measurement of gases of geophysical origin; Industrial and Urban Pollution Measurements; Laser induced fluorescence of vegetation and water; Applications in Medicine and Biology - Tissue diagnostic using Laser-induced fluorescence; Photodynamic Therapy; Measurement of Optical Properties of Tissue with applications to Diagnostics; Two Photon Excited fluorescence Microscopy; Capillary Electrophoresis; New Techniques; Industrial Applications - Optical spectroscopy in Metallurgy; Physics of Electric Breakdown in Dielectric liquids; Optical Spectroscopy of Paper.

  8. Division of Atomic Physics. Lund Institute of Technology. Progress Report 1993-1994

    Energy Technology Data Exchange (ETDEWEB)

    Wahlstroem, C G [ed.

    1996-12-31

    The Division of Atomic Physics is responsible for basic physics teaching in all engineering disciplines and for specialized teaching in Optics, Atomic Physics, Spectroscopy, Laser Physics, and Non-Linear Optics. Research activities are mainly carried out in the fields of basic and applied spectroscopy, largely based on the use of lasers. Projects in the following areas are reported: Basic Atomic Physics - Atomic physics with high power laser radiation; Laser spectroscopic investigations of atomic and ionic excited states in the short-wavelength region; Laser spectroscopy in the visible; Theoretical Atomic Physics; Applied Optics and Quantum Electronics -High resolution spectroscopy; Photon echoes in Rare Earth Ion Doped Crystals; diode laser Spectroscopy; Environmental Remote Sensing -Tropospheric Ozone Lidar; Measurement of gases of geophysical origin; Industrial and Urban Pollution Measurements; Laser induced fluorescence of vegetation and water; Applications in Medicine and Biology - Tissue diagnostic using Laser-induced fluorescence; Photodynamic Therapy; Measurement of Optical Properties of Tissue with applications to Diagnostics; Two Photon Excited fluorescence Microscopy; Capillary Electrophoresis; New Techniques; Industrial Applications - Optical spectroscopy in Metallurgy; Physics of Electric Breakdown in Dielectric liquids; Optical Spectroscopy of Paper.

  9. Formation and structural phase transition in Co atomic chains on a Cu(775) surface

    International Nuclear Information System (INIS)

    Syromyatnikov, A. G.; Kabanov, N. S.; Saletsky, A. M.; Klavsyuk, A. L.

    2017-01-01

    The formation of Co atomic chains on a Cu(775) surface is investigated by the kinetic Monte Carlo method. It is found that the length of Co atomic chains formed as a result of self-organization during epitaxial growth is a random quantity and its mean value depends on the parameters of the experiment. The existence of two structural phases in atomic chains is detected using the density functional theory. In the first phase, the separations between an atom and its two nearest neighbors in a chain are 0.230 and 0.280 nm. In the second phase, an atomic chain has identical atomic spacings of 0.255 nm. It is shown that the temperature of the structural phase transition depends on the length of the atomic chain.

  10. Formation and structural phase transition in Co atomic chains on a Cu(775) surface

    Energy Technology Data Exchange (ETDEWEB)

    Syromyatnikov, A. G.; Kabanov, N. S.; Saletsky, A. M.; Klavsyuk, A. L., E-mail: klavsyuk@physics.msu.ru [Moscow State University (Russian Federation)

    2017-01-15

    The formation of Co atomic chains on a Cu(775) surface is investigated by the kinetic Monte Carlo method. It is found that the length of Co atomic chains formed as a result of self-organization during epitaxial growth is a random quantity and its mean value depends on the parameters of the experiment. The existence of two structural phases in atomic chains is detected using the density functional theory. In the first phase, the separations between an atom and its two nearest neighbors in a chain are 0.230 and 0.280 nm. In the second phase, an atomic chain has identical atomic spacings of 0.255 nm. It is shown that the temperature of the structural phase transition depends on the length of the atomic chain.

  11. Polarization-gradient laser cooling as a way to create strongly localized structures for atom lithography

    International Nuclear Information System (INIS)

    Prudnikov, O. N.; Taichenachev, A. V.; Tumaikin, A. M.; Yudin, V. I.

    2007-01-01

    Generally, conditions for deep sub-Doppler laser cooling do not match conditions for strong atomic localization, that takes place in a deeper optical potential and leads to higher temperature. Moreover, for a given detuning in a deep optical potential the secular approximation, which is frequently used for a quantum description of laser cooling, fails. Here we investigate the atomic localization in optical potential, using a full quantum approach for atomic density matrix beyond the secular approximation. It is shown that laser cooling in a deep optical potential, created by a light field with polarization gradients, can be used as an alternative method for the formation of high contrast spatially localized structures of atoms for the purposes of atom lithography and atomic nanofabrication. Finally, we analyze possible limits for the width and contrast of localized atomic structures that can be reached in this type of light mask

  12. Progress in organic and physical chemistry structures and mechanisms

    CERN Document Server

    Zaikov, Gennady E; Lobanov, Anton V

    2013-01-01

    Progress in Organic and Physical Chemistry: Structures and Mechanisms provides a collection of new research in the field of organic and physical properties, including new research on: The physical principles of the conductivity of electrical conducting polymer compounds The dependence on constants of electromagnetic interactions upon electron spacial-energy characteristics Effects of chitosan molecultural weight on rehological behavior of chitosan modified nanoclay at hight hydrated state Bio-structural energy criteria of functional states in normal and pathological conditions Potentiometric study on the international between devalent cations and sodium carboxylates in aqueous solutions Structural characteristic changes in erythrocyte membranes of mice bearing Alzheimer's-like disease caused by the olfactory bulbetomy This volume is intended to provide an overview of new studies and research for engineers, faculty, researchers, and upper-level students in the field of organic and physical chemistry.

  13. Software for relativistic atomic structure theory: The grasp project at oxford

    International Nuclear Information System (INIS)

    Parpia, F.A.; Grant, I.P.

    1991-01-01

    GRASP is an acronym for General-purpose Relativistic Atomic Structure Program. The objective of the GRASP project at Oxford is to produce user-friendly state-of-the-art multiconfiguration Dirac-Fock (MCDF) software packages for rleativistic atomic structure theory

  14. Atomic structure affects the directional dependence of friction

    Czech Academy of Sciences Publication Activity Database

    Weymouth, A.J.; Meuer, D.; Mutombo, Pingo; Wutscher, T.; Ondráček, Martin; Jelínek, Pavel; Giessibl, F.J.

    2013-01-01

    Roč. 111, č. 12 (2013), "126103-1"-"126103-4" ISSN 0031-9007 R&D Projects: GA ČR(CZ) GPP204/11/P578 Grant - others:GA AV(CZ) M100101207 Institutional support: RVO:68378271 Keywords : atomic scale friction * atomic force microscopy * silicon surface Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 7.728, year: 2013

  15. Bloch oscillations of ultracold atoms and measurement of the fine structure constant; Oscillations de Bloch d'atomes ultrafroids et mesure de la constante de structure fine

    Energy Technology Data Exchange (ETDEWEB)

    Clade, P

    2005-10-15

    From a measurement of the recoil velocity of an atom absorbing a photon, it is possible to deduce a determination of the ratio h/m between the Planck constant and the mass of the atoms and then to deduce a value of the fine structure constant alpha. To do this measurement, we use the technique of Bloch oscillations, which allows us to transfer a large number of recoils to atoms. A velocity sensor, based on velocity selective Raman transition, enables us to measure the momentum transferred to the atoms. A measurement with a statistical uncertainty of 4.4 10{sup -9}, in conjunction with a careful study of systematic effects (5 10{sup -9}), has led us to a determination of alpha with an uncertainty of 6.7 10{sup -9}: {alpha}{sup -1}(Rb) = 137.03599878 (91). This uncertainty is similar to the uncertainty of the best determinations of alpha based on atom interferometry. (author)

  16. New Equations for Calculating Principal and Fine-Structure Atomic Spectra for Single and Multi-Electron Atoms

    Energy Technology Data Exchange (ETDEWEB)

    Surdoval, Wayne A. [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Berry, David A. [National Energy Technology Lab. (NETL), Morgantown, WV (United States); Shultz, Travis R. [National Energy Technology Lab. (NETL), Morgantown, WV (United States)

    2018-03-09

    A set of equations are presented for calculating atomic principal spectral lines and fine-structure energy splits for single and multi-electron atoms. Calculated results are presented and compared to the National Institute of Science and Technology database demonstrating very good accuracy. The equations do not require fitted parameters. The only experimental parameter required is the Ionization energy for the electron of interest. The equations have comparable accuracy and broader applicability than the single electron Dirac equation. Three Appendices discuss the origin of the new equations and present calculated results. New insights into the special relativistic nature of the Dirac equation and its relationship to the new equations are presented.

  17. Progression of technology education for atomic energy engineering in Tsuyama National College of Technology

    International Nuclear Information System (INIS)

    Kato, M.; Kobayashi, T.; Okada, T.; Sato, M.; Sasai, Y.; Konishi, D.; Harada, K.; Taniguchi, H.; Toya, H.; Inada, T.; Sori, H.; Yagi, H.

    2011-01-01

    This paper describes the achievements of a program in which technology education is provided to cultivate practical core engineers for low-level radiation. It was made possible by means of (1) an introductory education program starting at an early age and a continuous agenda throughout college days and (2) regional collaboration. First, with regard to the early-age introductory education program and the continuous education agenda, the subjects of study related to atomic energy or nuclear engineering were reorganized as 'Subjects related to Atomic Power Education' for all grades in all departments. These subjects were included in the syllabus and the student guide book, emphasizing a continuous and consistent policy throughout seven-year college study, including the five-year system and additional two-year advanced course. Second, to promote practical education, the contents of lectures, experiments, and internships were enriched and realigned in collaboration with the Japan Atomic Energy Agency, Okayama University and The Cyugoku Electric Power Co., Inc. In addition to the expansion and rearrangement of atomic power education, research on atomic power conducted for graduation thesis projects were undertaken to enhance the educational and research activities. In consequence, it has been estimated that there is now a total of fourteen subject areas in atomic energy technology, more than eight-hundred registered students in the department, and thirteen members of the teaching staff related to atomic energy technology. Furthermore, the 'Tsuyama model' is still being developed. This program was funded by the Ministry of Education, Culture, Sports, Science and Technology. (author)

  18. Progression of technology education for atomic energy engineering in Tsuyama National College of Technology

    International Nuclear Information System (INIS)

    Kato, Manabu; Kobayashi, Toshiro; Okada, Tadashi

    2012-01-01

    This paper describes the achievements of a program in which technology education is provided to cultivate practical core engineers for low-level radiation. It was made possible by means of (1) an introductory education program starting at an early age and a continuous agenda throughout college days and (2) regional collaboration. First, with regard to the early-age introductory education program and the continuous education agenda, the subjects of study related to atomic energy or nuclear engineering were reorganized as “Subjects related to Atomic Power Education” for all grades in all departments. These subjects were included in the syllabus and the student guide book, emphasizing a continuous and consistent policy throughout seven-year college study, including the five-year system and additional two-year advanced course. Second, to promote practical education, the contents of lectures, experiments, and internships were enriched and realigned in collaboration with the Japan Atomic Energy Agency, Okayama University and The Cyugoku Electric Power Co., Inc. In addition to the expansion and rearrangement of atomic power education, research on atomic power conducted for graduation thesis projects were undertaken to enhance the educational and research activities. In consequence, it has been estimated that there is now a total of fourteen subject areas in atomic energy technology, more than eight-hundred registered students in the department, and thirteen members of the teaching staff related to atomic energy technology. Furthermore, the “Tsuyama model” is still being developed. This program was funded by the Ministry of Education, Culture, Sports, Science and Technology. (author)

  19. Primed for Discovery: Atomic-Resolution Cryo-EM Structure of a Reovirus Entry Intermediate

    Directory of Open Access Journals (Sweden)

    Shane D. Trask

    2010-06-01

    Full Text Available A recently solved structure of the aquareovirus virion (Zhang, X; Jin, L.; Fang, Q; Hui, W.H.; Zhou Z.H. 3.3 Å Cryo-EM Structure of a Nonenveloped Virus Reveals a Priming Mechanism for Cell Entry. Cell 2010, 141, 472-482 [1] provides new insights into the order of entry events, as well as confirming and refining several aspects of the entry mechanism, for aquareovirus and the related orthoreovirus. In particular, the structure provides evidence of a defined order for the progressive proteolytic cleavages of myristoylated penetration protein VP5 that prime the virion for membrane penetration. These observations reinforce the concept that, much like enveloped viruses, nonenveloped virions often undergo priming events that lead to a meta-stable state, preparing the virus for membrane penetration under the appropriate circumstances. In addition, this and other recent studies highlight the increasing power of electron cryomicroscopy to analyze large, geometrically regular structures, such as icosahedral viruses, at atomic resolution.

  20. An intrinsic representation of atomic structure: From clusters to periodic systems

    Science.gov (United States)

    Li, Xiao-Tian; Xu, Shao-Gang; Yang, Xiao-Bao; Zhao, Yu-Jun

    2017-10-01

    We have improved our distance matrix and eigen-subspace projection function (EPF) [X.-T. Li et al., J. Chem. Phys. 146, 154108 (2017)] to describe the atomic structure for periodic systems. Depicting the local structure of an atom, the EPF turns out to be invariant with respect to the choices of the unit cell and coordinate frame, leading to an intrinsic representation of the crystal with a set of EPFs of the nontrivial atoms. The difference of EPFs reveals the difference of atoms in local structure, while the accumulated difference between two sets of EPFs can be taken as the distance between configurations. Exemplified with the cases of carbon allotropes and boron sheets, our EPF approach shows exceptional rationality and efficiency to distinguish the atomic structures, which is crucial in structure recognition, comparison, and analysis.

  1. Nuclear Structure Group annual progress report June 1974 -May 1975

    International Nuclear Information System (INIS)

    1975-06-01

    This is the first annual progress report of the Nuclear Structure Group of the University of Birmingham. The introduction lists the main fields of study of the Group as: polarisation penomena and optical model studies using 3 He and 4 He probes; photonuclear physics; heavy-ion physics; and K- meson physics. The programme is related to particle accelerators at Birmingham, Oxford, Harwell and the Rutherford Laboratory. The body of the report consists of summaries of 38 experiments undertaken by members of the Group. The third section contains 10 notes on instrumentation topics. Appendices contain lists of (a) personnel, (b) papers published or submitted during the period. (U.K.)

  2. Sustainable progression of technology education for atomic energy engineering in Tsuyama National College of Technology

    International Nuclear Information System (INIS)

    Kobayashi, Toshiro; Kato, Manabu; Sori, Hitoshi; Okada, Tadashi; Sasai, Yuji; Sato, Makoto; Inada, Tomomi; Harada, Kanji

    2014-01-01

    This study describes the achievements of a program that provides technology education about radiation to develop practical core engineers, then the effects of the programed were discussed. An education program starting at an early age and continuous and consistent educational agendas through seven years of college has been constructed in collaboration with regional organizations. Subjects relating to atomic energy or nuclear engineering were regrouped as “Subjects Related to Atomic Power Education” for most grades in each department. These subjects were included in the syllabus and the student guide book to emphasize a continuous and consistent policy throughout the seven-year period of college study, comprising the five-year system and the additional two-year advanced course. Furthermore, the content of lectures, experiments, and internships was enriched and realigned in collaboration with the Japan Atomic Energy Agency (JAEA), Okayama University, and Chugoku Electric Power Co., Inc. Additional educational materials were developed from inspection visits by teaching staff to atomic energy facilities were also used in the classes. Two student experiment textbooks were developed to promote two of the subjects related to atomic energy: “Cloud Chamber Experiment” and “A Test of γ-ray Inverse Square Law.” In addition to the expansion and rearrangement of atomic power education, research on atomic power conducted for graduation thesis projects was undertaken to enhance educational and research activities. Some examples are as follows: “Study on the Relation between γ Dose Rate and Rainfall in Northern Okayama Area,” “Remote Sensing of Radiation Dose Rate by Customizing an Autonomous Robot,” and “Nuclear Reaction Analysis for Composition Measurement of BN Thin Films.” It should be noted that an atomic-energy-related education working group has been in place officially to continue the above activities in the college since 2011. In consequence

  3. Studies in hot atom and radiation chemistry. Progress report, December 1, 1979-November 30, 1980

    International Nuclear Information System (INIS)

    Koski, W.S.

    1980-09-01

    /sub nThe results on the reactive scattering of B + ( 3 P/sub u/) by D 2 has been published and a corresponding study on the ground state ( 1 S/sub g/) of B + has been submitted for publication. The ionic aspect of the Br-ethane hot atom system is being investigated using beam techniques. It is found that there is no direct reaction of Br + with ethane which can explain the thermal ionic yield of CH 3 Br reported by hot atom chemists for the Br-ethane hot atom system. Likewise, no satisfactory explanation exists for the dependence of the thermal ionic yield of CH 3 Br on moderator mole fraction. Studies of the collisions of Br + with Kr (which is used as a moderator in hot atom systems) shows that ions such as BrKr + are formed. Electron irradiation of CH 3 Br-Kr mixtures shows that CH 3 BrKr + is formed in good yield. Electron irradiation of Br 2 -Kr mixtures shows that ions such as Br(Kr)/sub n/ + are formed. Such ions can be produced in the Kr moderated Br-ethane hot atom system and can explain the thermal ionic yield of CH 3 Br and its dependence on Kr pressure

  4. Nuclear structure from radioactive decay. Annual progress report

    International Nuclear Information System (INIS)

    Wood, J.L.

    1986-01-01

    The primary focus has been studies of intruder states and shape coexistence in the neutron-deficient Z equal to 82 region. Most notably, the structure of the neutron-deficient Au isotopes has been studied by on-line decay scheme spectroscopy of mass-separated isotopes at UNISOR, by on-line low-temperature nuclear orientation of mass-separated isotopes at LISOL, and by on-line laser atomic hyperfine spectroscopy of mass-separated isotopes at ISOLDE. Theoretical studies of neutron-deficient Au isotopes have been made. The most dramatic result is the observation of a sudden large increase in the mean-square charge radius between 187 Au and 186 Au, seen in the laser spectroscopy measurements as ISOLDE

  5. Atoms for peace and development: Contributing to global progress through nuclear science and technology

    International Nuclear Information System (INIS)

    Amano, Yukiya

    2015-01-01

    Cultivating new crop varieties, reducing soil erosion and helping African countries respond to Ebola Virus Disease are just some of the areas in which the IAEA helps Member States to benefit from nuclear technology. Assisting countries in the safe and secure use of nuclear techniques for development is as important to the IAEA as its non-proliferation work. For many developing countries, it is the most important thing we do. Our mandate has been summarized as Atoms for Peace. Today, I feel that our mandate could be better understood as Atoms for Peace and Development.

  6. Measurements of scattering processes in negative ion: Atom collisions. Technical progress report, 1 September 1991--31 December 1994

    International Nuclear Information System (INIS)

    Kvale, T.J.

    1994-01-01

    This report describes the progress made on the research objectives during the past three years of the grant. This research project is designed to study various scattering processes which occur in H - collisions with atomic (specifically, noble gas and atomic hydrogen) targets in the intermediate energy region. These processes include: elastic scattering, single- and double-electron detachment, and target excitation/ionization. For the elastic and target inelastic processes where H - is scattered intact, the experimental technique of Ion Energy-Loss Spectroscopy (IELS) will be employed to identify the final target state(s). In most of the above processes, cross sections are unknown both experimentally and theoretically. The measurements will provide total cross sections (TCS) initially, and once the angular positioning apparatus is installed, will provide angular differential cross sections (ADCS)

  7. Femtosecond structural dynamics on the atomic length scale

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Dongfang

    2014-03-15

    This thesis reports on the development and application of two different but complementary ultrafast electron diffraction setups built at the Max Planck Research Department for Structural Dynamics. One is an ultra-compact femtosecond electron diffraction (FED) setup (Egun300), which is currently operational (with a maximum electron energy of 150 keV) and provides ultrashort (∝300 fs) and bright (∝10 e/μm{sup 2}) electron bunches. The other one, named as Relativistic Electron Gun for Atomic Exploration (REGAE) is a radio frequency driven 2 to 5 MeV FED setup built in collaboration with different groups from DESY. REGAE was developed as a facility that will provide high quality diffraction with sufficient coherence to even address structural protein dynamics and with electron pulses as short as 20 fs (FWHM). As one of the first students in Prof. R.J. Dwayne Miller's group, I led the femtosecond (fs) laser sub-group at REGAE being responsible for the construction of different key optical elements required to drive both of aforementioned FED systems. A third harmonic generation (THG) and a nonlinear optical parametric amplifier (NOPA) have been used for the photo-generation of ultrashort electron bursts as well as sample laser excitation. Different diagnostic tools have been constructed to monitor the performance of the fs optical system. A fast autocorrelator was developed to provide on the fly pulse duration correction. A transient-grating frequency-resolved optical gating (TG-FROG) was built to obtain detail information about the characteristics of fs optical pulse, i.e. phase and amplitude of its spectral components. In addition to these optical setups, I developed a fs optical pump-probe system, which supports broadband probe pulses. This setup was successfully applied to investigate the semiconductor-to-metal photoinduced phase transition in VO{sub 2} and the ultrafast photo-reduction mechanism of graphene oxide. In regard to FED setups, I have been

  8. Electronic and atomic structure at metal-oxide heterointerfaces

    Energy Technology Data Exchange (ETDEWEB)

    Schlueter, Christoph Friedrich

    2013-07-01

    The results of a series of investigations on modern oxide materials using hard X-ray photoelectron spectroscopy (HAXPES) combined with the X-ray standing wave (XSW) method are described in this thesis. The combination of hard X-ray photoelectron spectroscopy and X-ray standing waves enables the electronic structure to be measured with a spatial resolution in the picometer range. Under suitable preparation conditions, a quasi two-dimensional electron gas (2DEG) is formed at the heterointerfaces of strontium titanate (SrTiO{sub 3}) with polar oxides, such as lanthanum aluminate (LaAlO{sub 3}) or lanthanum gallate (LaGaO{sub 3}). Samples were grown at the ESRF and in Naples and surface X-ray diffraction confirmed the excellent epitaxial quality of the films. The XSW-method was used to reconstruct images of the structure of LaAlO{sub 3} layers in real space. These images give evidence of distortions in the LaAlO{sub 3} structure which facilitate the compensation of the potential differences. Furthermore, XSW/HAXPES measurements permit the Ti and Sr,O contributions to the 2DEG close to the Fermi level to be identified unambiguously. The analysis shows that the 3d band crosses the Fermi level and that some density of states is associated with oxygen vacancies. Superlattices of SrTiO{sub 3} with polar calcium cuprate (CaCuO{sub 2}) were investigated by HAXPES. Similar to the case of SrTiO{sub 3}/LaAlO{sub 3}, the polarity of CaCuO{sub 2} should lead to a diverging surface potential. The core level spectra from Ca, Sr, and Ti show that there is a redistribution mechanism for oxygen which compensates the potential differences. When the oxygen concentration is enhanced these superstructures become superconducting (T{sub C} = 40 K). The increased oxidation of the superconducting material is revealed by the additional components in the core level spectra of the metal atoms and in the appearance of a new screening channel in Cu 2p core level spectra, which signals the hole

  9. Electronic and atomic structure at metal-oxide heterointerfaces

    International Nuclear Information System (INIS)

    Schlueter, Christoph Friedrich

    2013-01-01

    The results of a series of investigations on modern oxide materials using hard X-ray photoelectron spectroscopy (HAXPES) combined with the X-ray standing wave (XSW) method are described in this thesis. The combination of hard X-ray photoelectron spectroscopy and X-ray standing waves enables the electronic structure to be measured with a spatial resolution in the picometer range. Under suitable preparation conditions, a quasi two-dimensional electron gas (2DEG) is formed at the heterointerfaces of strontium titanate (SrTiO 3 ) with polar oxides, such as lanthanum aluminate (LaAlO 3 ) or lanthanum gallate (LaGaO 3 ). Samples were grown at the ESRF and in Naples and surface X-ray diffraction confirmed the excellent epitaxial quality of the films. The XSW-method was used to reconstruct images of the structure of LaAlO 3 layers in real space. These images give evidence of distortions in the LaAlO 3 structure which facilitate the compensation of the potential differences. Furthermore, XSW/HAXPES measurements permit the Ti and Sr,O contributions to the 2DEG close to the Fermi level to be identified unambiguously. The analysis shows that the 3d band crosses the Fermi level and that some density of states is associated with oxygen vacancies. Superlattices of SrTiO 3 with polar calcium cuprate (CaCuO 2 ) were investigated by HAXPES. Similar to the case of SrTiO 3 /LaAlO 3 , the polarity of CaCuO 2 should lead to a diverging surface potential. The core level spectra from Ca, Sr, and Ti show that there is a redistribution mechanism for oxygen which compensates the potential differences. When the oxygen concentration is enhanced these superstructures become superconducting (T C = 40 K). The increased oxidation of the superconducting material is revealed by the additional components in the core level spectra of the metal atoms and in the appearance of a new screening channel in Cu 2p core level spectra, which signals the hole doping of the CaCuO 2 blocks. Magnetoresistive

  10. Femtosecond structural dynamics on the atomic length scale

    International Nuclear Information System (INIS)

    Zhang, Dongfang

    2014-03-01

    This thesis reports on the development and application of two different but complementary ultrafast electron diffraction setups built at the Max Planck Research Department for Structural Dynamics. One is an ultra-compact femtosecond electron diffraction (FED) setup (Egun300), which is currently operational (with a maximum electron energy of 150 keV) and provides ultrashort (∝300 fs) and bright (∝10 e/μm 2 ) electron bunches. The other one, named as Relativistic Electron Gun for Atomic Exploration (REGAE) is a radio frequency driven 2 to 5 MeV FED setup built in collaboration with different groups from DESY. REGAE was developed as a facility that will provide high quality diffraction with sufficient coherence to even address structural protein dynamics and with electron pulses as short as 20 fs (FWHM). As one of the first students in Prof. R.J. Dwayne Miller's group, I led the femtosecond (fs) laser sub-group at REGAE being responsible for the construction of different key optical elements required to drive both of aforementioned FED systems. A third harmonic generation (THG) and a nonlinear optical parametric amplifier (NOPA) have been used for the photo-generation of ultrashort electron bursts as well as sample laser excitation. Different diagnostic tools have been constructed to monitor the performance of the fs optical system. A fast autocorrelator was developed to provide on the fly pulse duration correction. A transient-grating frequency-resolved optical gating (TG-FROG) was built to obtain detail information about the characteristics of fs optical pulse, i.e. phase and amplitude of its spectral components. In addition to these optical setups, I developed a fs optical pump-probe system, which supports broadband probe pulses. This setup was successfully applied to investigate the semiconductor-to-metal photoinduced phase transition in VO 2 and the ultrafast photo-reduction mechanism of graphene oxide. In regard to FED setups, I have been deeply involved in

  11. The method of intersecting spheres for determination of coordination numbers of atoms in crystal structures

    International Nuclear Information System (INIS)

    Serezhkin, V.N.; Buslaev, Yu.A.; Mikhajlov, Yu.N.

    1997-01-01

    New method for determination of coordination numbers (CN) of atoms in crystal structures, based on the model of interatomic interaction, within the frames whereof each atom is approximated by two spheres with the common center in the atom nuclei, is proposed. One of the spheres specifies conditionally isolated (chemically unbound) atom and its radius is a constant, which for atoms of the given chemical sort in the structure of any compound is equal to quasi-orbital Sleiter radius. The sphere of the other radius specifies chemically bound atom and coincides with the sphere, the volume whereof is equal to the volume of the Voronoj-Dirichlet polyhedron of the corresponding atom in the structure of the concrete crystal. Using a series of examples, workability of the given method for CN determination of atoms in structures of both simple substances and chemical compounds (alkali, transition metals, U, Th). Good agreement of the obtained results with the generally accepted CN s of atoms for the considered crystals is noted and a number of principal advantages of the new method, as compared to classical one of the CNs evaluation, is demonstrated

  12. Progress report on atomic and nuclear physics, 1 January 1981-1 September 1981

    International Nuclear Information System (INIS)

    Merzbacher, E.

    1981-01-01

    Progress is reviewed in the following areas: charged particle experiments with polarized beams, nuclear reaction theory, and accelerator development and instrumentation. Listings of publications and reports submitted for publication are included

  13. A Hartree-Fock program for atomic structure calculations

    International Nuclear Information System (INIS)

    Mitroy, J.

    1999-01-01

    The Hartree-Fock equations for a general open shell atom are described. The matrix equations that result when the single particle orbitals are written in terms of a linear combination of analytic basis functions are derived. Attention is paid to the complexities that occur when open shells are present. The specifics of a working FORTRAN program which is available for public use are described. The program has the flexibility to handle either Slater-type orbitals or Gaussian-type orbitals. It can be obtained over the internet at http://lacebark.ntu.edu.au/j_mitroy/research/atomic.htm Copyright (1999) CSIRO Australia

  14. Basic studies of atomic dynamics: Final progress report for period January 1, 1967-December 31, 1986

    International Nuclear Information System (INIS)

    Fano, U.

    1987-02-01

    Brief summaries are given for to adomputational concepts and precedures in chemical physics. The following topics are discussed: general features of photoadsorption; symmtry of correlated electrons; theory of excitation into alternative channels; calculation of MQDT and analogous parameters; angular distribution and other geometrical features of atomic processes; and unified treatment of collisions and spectra. 7 refs

  15. Atomic-level structure and structure-property relationship in metallic glass

    Science.gov (United States)

    Cheng, Yongqiang

    One of the key tasks in material science is to understand the structure and structure-property relationship. The recently emerging bulk metallic glasses (BMGs) have demonstrated unique properties, especially intriguing mechanical properties such as their high strength and high propensity to localize deformation in shear bands. However, a comprehensive understanding of the structure of BMGs has been hindered by the complexity of these amorphous materials. Even more challenging is the structure-property correlation, which has been well established in crystals but has been seriously lacking for BMGs. This thesis presents a systematic study of the atomic-level structures of two representative BMGs, Cu-Zr and Cu-Zr-Al. The interpenetrating Cu-centered icosahedral clusters have been identified to be the primary structural feature. The fraction of icosahedra increases with increasing Cu or Al contents, and with decreasing cooling rate. The effect of Al in improving the icosahedral order is two-fold: the geometric effect due to the atomic-size mismatch and the chemical effect originated from the Cu-Al bond shortening. The resolved structure is used to study the structure-property relationship. The full icosahedra are found to be responsible for the dynamical slowdown of the supercooled liquid, which underlies the non-Arrhenius behavior, and explains the composition dependence of glass transition temperature, glass forming ability, and the room temperature strength. By simulated deformation, the initiation of plasticity and tendency for strain localization are also investigated. The full icosahedra are found to be the most rigid and resistant cluster with solid-like character, while the unstable clusters with liquid-like character serve as the fertile sites for initiating shear transformations. In addition, the elastic moduli are calculated and analyzed, and the origins of the different configurational dependence of shear modulus (G) and bulk modulus ( B) are explained. The

  16. Measurements of scattering processes in negative ion-atom collisions: Progress report, 1 September 1988--31 August 1989

    International Nuclear Information System (INIS)

    Kvale, T.J.

    1989-01-01

    The main emphasis of this research effort is the simultaneous study of several of the scattering processes that occur in negative ion-atom collisions. These include: elastic scattering, target excitation/ionization, single electron detachment, and double electron detachment. The measurements will provide absolute total and differential cross sections for the aforementioned processes. These are extremely valuable in providing stringent tests of the approximations used in the various theoretical calculations. This period covers the first year of the grant and the vast majority of the activity was directed toward construction of the apparatus needed to carry out the proposed measurements. Progress toward these goals are summarized. 2 refs., 1 fig

  17. Chromosome structure investigated with the atomic force microscope

    NARCIS (Netherlands)

    de Grooth, B.G.; Putman, C.A.J.; Putman, Constant A.; van der Werf, Kees; van Hulst, N.F.; van Oort, G.; van Oort, Geeske; Greve, Jan; Manne, Srinivas

    1992-01-01

    We have developed an atomic force microscope (AFM) with an integrated optical microscope. The optical microscope consists of an inverted epi-illumination system that yields images in reflection or fluorescence of the sample. With this system it is possible to quickly locate an object of interest. A

  18. Atomic structure of the SnO2 (110) surface

    International Nuclear Information System (INIS)

    Godin, T.J.; LaFemina, J.P.

    1991-12-01

    Using a tight-binding, total-energy model, we examine atomic relaxations of the ideal stoichiometric and reduced tin oxide (11) surfaces. In both cases we find a nearly bond-length conserving rumple of the top layer, and a smaller counter-relaxation of the second layer. These calculations show no evidence of surface states in the band gap for either surface

  19. Atomic Structure of Au−Pd Bimetallic Alloyed Nanoparticles

    KAUST Repository

    Ding, Yong; Fan, Fengru; Tian, Zhongqun; Wang, Zhong Lin

    2010-01-01

    shell of the NPs was systematically investigated by high-resolution transmission electron microscopy. In the NPs coated with a single atomic layer of Pd, the strain between the surface Pd layer and the Au core is released by Shockley partial dislocations

  20. The Atom in a Molecule: Implications for Molecular Structure and Properties

    Science.gov (United States)

    2016-05-23

    Briefing Charts 3. DATES COVERED (From - To) 01 February 2016 – 23 May 2016 4. TITLE AND SUBTITLE The atom in a molecule: Implications for molecular...For presentation at American Physical Society - Division of Atomic , Molecular, and Optical Physics (May 2016) PA Case Number: #16075; Clearance Date...10 Energy (eV) R C--H (au) R C--H(au) The Atom in a Molecule: Implications for Molecular Structures and Properties P. W. Langhoff, Chemistry

  1. Electron structure of atoms in laser plasma: The Debye shielding model

    International Nuclear Information System (INIS)

    Sako, Tokuei; Okutsu, Hiroshi; Yamanouchi, Kaoru

    2005-01-01

    The electronic structure and the energy spectra of multielectron atoms in laser plasmas are examined by the Debye shielding model. The effect of the plasma environment on the electrons bound in an atom is taken into account by introducing the screened Coulomb-type potentials into the electronic Hamiltonian of an atom in place of the standard nuclear attraction and electron repulsion potentials. The capabilities of this new Hamiltonian are demonstrated for He and Li in laser plasmas. (author)

  2. Theoretical studies in nuclear reactions and nuclear structure. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    1992-05-01

    Research in the Maryland Nuclear Theory Group focusses on problems in four basic areas of current relevance. Hadrons in nuclear matter; the structure of hadrons; relativistic nuclear physics and heavy ion dynamics and related processes. The section on hadrons in nuclear matter groups together research items which are aimed at exploring ways in which the properties of nucleons and the mesons which play a role in the nuclear force are modified in the nuclear medium. A very interesting result has been the finding that QCD sum rules supply a new insight into the decrease of the nucleon`s mass in the nuclear medium. The quark condensate, which characterizes spontaneous chiral symmetry breaking of the late QCD vacuum, decreases in nuclear matter and this is responsible for the decrease of the nucleon`s mass. The section on the structure of hadrons contains progress reports on our research aimed at understanding the structure of the nucleon. Widely different approaches are being studied, e.g., lattice gauge calculations, QCD sum rules, quark-meson models with confinement and other hedgehog models. A major goal of this type of research is to develop appropriate links between nuclear physics and QCD. The section on relativistic nuclear physics represents our continuing interest in developing an appropriate relativistic framework for nuclear dynamics. A Lorentz-invariant description of the nuclear force suggests a similar decrease of the nucleon`s mass in the nuclear medium as has been found from QCD sum rules. Work in progress extends previous successes in elastic scattering to inelastic scattering of protons by nuclei. The section on heavy ion dynamics and related processes reports on research into the e{sup +}e{sup {minus}} problem and heavy ion dynamics.

  3. Near resonant absorption by atoms in intense, fluctuating fields: [Progress report

    International Nuclear Information System (INIS)

    1989-01-01

    During the present grant period preparations for photon echo studies of the role of phase fluctuations of an optical driving field resonant with the 1 S 0 - 3 P 1 transition in 174 Yb are moving forward. This experimental study emphasizes the role of fluctuations as a decorrelating mechanism on a phased array of excited atoms. Improvements in laser stabilization and in the quality of the fluctuation spectrum have been carried out and the first spectroscopic measurements will be carried out during this grant year. In response to an important recent theoretical study we have also applied the phase fluctuation synthesizing capability to the study of the atomic sodium resonance fluorescence line profile, driven by a phase fluctuating laser. The measured fluctuations in the fluorescence, characterized in terms of the standard deviation of the fluorescence intensity, have an unexpected and strong dependence on detuning of the driving laser

  4. Basic studies of atomic dynamics. Progress report, September 1, 1981-June 30, 1982

    International Nuclear Information System (INIS)

    Fano, U.

    1982-01-01

    The theory of the Stark effect of atoms other than hydrogen has been completed with successful fit to high resolution experiments near the ionization threshold. Extensive but highly fragmentary evidence on resonant states of a single Rydberg electron in a magnetic field and a pair of electrons in an ionic field has been analyzed producing a unified composite picture. New developments in Quantum Defect Theory are outlined

  5. Realizing high magnetic moments in fcc Fe nanoparticles through atomic structure stretch

    International Nuclear Information System (INIS)

    Baker, S H; Roy, M; Thornton, S C; Binns, C

    2012-01-01

    We describe the realization of a high moment state in fcc Fe nanoparticles through a controlled change in their atomic structure. Embedding Fe nanoparticles in a Cu 1-x Au x matrix causes their atomic structure to switch from bcc to fcc. Extended x-ray absorption fine structure (EXAFS) measurements show that the structure in both the matrix and the Fe nanoparticles expands as the amount of Au in the matrix is increased, with the data indicating a tetragonal stretch in the Fe nanoparticles. The samples were prepared directly from the gas phase by co-deposition, using a gas aggregation source and MBE-type sources respectively for the nanoparticle and matrix materials. The structure change in the Fe nanoparticles is accompanied by a sharp increase in atomic magnetic moment, ultimately to values of ∼2.5 ± 0.3 μ B /atom. (paper)

  6. Enrichment of true positives from structural alerts through the use of novel atomic fragment based descriptors

    DEFF Research Database (Denmark)

    Long, A.; Rydberg, Patrik

    2013-01-01

    To enhance the discrimination rate for methods applying structural alerts and biotransformation rules in the prediction of toxicity and drug metabolism we have developed a set of novel fragment based atomic descriptors. These atomic descriptors encode the properties of the fragments separating an...

  7. Electronic and atomic structures of liquid tellurium containing alkali elements

    International Nuclear Information System (INIS)

    Kawakita, Yukinobu; Yao, Makoto; Endo, Hirohisa.

    1997-01-01

    The measurements of electrical conductivity σ, density, EXAFS and neutron scattering were carried out for liquid K-Te and Rb-Te mixtures. The conductivity σ decreases rapidly with alkali concentration and a metal-semiconductor transition occurs at about 10 at.% alkali. It is found that the compositional variation of σ is nearly independent of the alkali species. The Te-Te bond length deduced from EXAFS and neutron scattering measurements is 2.8 A and changes little with alkali concentrations. The average distances from K and Rb atom to Te atoms are 3.6 A and 3.8 A, respectively. Two kinds of relaxation processes are observed in quasielastic neutron scattering for K 20 Te 80 . Upon the addition of alkali the interaction between the neighbouring Te chains, which is responsible for the metallic conduction, weaken considerably. (author)

  8. 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

  9. Atomic structure calculations for F-like tungsten

    Science.gov (United States)

    Sunny, Aggarwal

    2014-09-01

    Energy levels, wavefunction compositions and lifetimes have been computed for all levels of 1s22s22p5, 1s22s2p6, 1s22s22p43s, 1s22s22p43p, and 1s22s22p43d configurations in highly charged F-like tungsten ion. The multiconfigurational Dirac—Fock method (MCDF) is adopted to generate the wavefunctions. We have also presented the transition wavelengths, oscillator strengths, transition probabilities, and line strengths for the electric dipole (E1) and magnetic quadrupole (M2) transition from the 1s22s22p5 ground configuration. We have performed parallel calculations with the flexible atomic code (FAC) for comparing the atomic data. The reliability of present data is assessed by comparison with other theoretical and experimental data available in the literature. Good agreement is found between our results and those obtained using different approaches confirm the quality of our results. Additionally, we have predicted some new atomic data for F-like W that were not available so far and may be important for plasma diagnostic analysis in fusion plasma.

  10. Evidence for two-dimensional ising structure in atomic nuclei

    International Nuclear Information System (INIS)

    MacGregor, M.H.

    1976-01-01

    Although the unpaired nucleons in an atomic nucleus exhibit pronounced shell-model-like behavior, the situation with respect to the paired-off ''core region'' nucleons is considerably more obscure. Several recent ''multi-alpha knockout'' and ''quasi-fission'' experiments indicate that nucleon clustering is prevalent throughout the core region of the nucleus; this same conclusion is suggested by nuclear-binding-energy systematics, by the evidence for a ''neutron halo'' in heavy nuclei and by the magnetic-moment systematics of low-mass odd-A nuclei. A number of arguments suggests, in turn, that this nucleon clustering is not spherical or spheroidal in shape, as has generally been assumed, but instead is in the form of two-dimensional Ising-like layers, with the layers arrayed perpendicular to the symmetry axis of the nucleus. The effects of this two-dimensional layering are observed most clearly in low-energy-induced fission, where nuclei with an even (odd) number of Ising layers fission symmetrically (asymmetrically). This picture of the nucleus gives an immediate quantitative explanation for the observed asymmetry in the fission of uranium, and also for the transition from symmetric to asymmetric and back to symmetric fission as the atomic number of the fissioning nuclues increase from A = 197 up to A = 258. These results suggest that, in the shell model formulation of the atomic nucleus, the basis states for the paired-off nucleon core region should be modified so as to contain laminar nucleon cluster correlations

  11. Construction of the energy matrix for complex atoms. Part VIII: Hyperfine structure HPC calculations for terbium atom

    Science.gov (United States)

    Elantkowska, Magdalena; Ruczkowski, Jarosław; Sikorski, Andrzej; Dembczyński, Jerzy

    2017-11-01

    A parametric analysis of the hyperfine structure (hfs) for the even parity configurations of atomic terbium (Tb I) is presented in this work. We introduce the complete set of 4fN-core states in our high-performance computing (HPC) calculations. For calculations of the huge hyperfine structure matrix, requiring approximately 5000 hours when run on a single CPU, we propose the methods utilizing a personal computer cluster or, alternatively a cluster of Microsoft Azure virtual machines (VM). These methods give a factor 12 performance boost, enabling the calculations to complete in an acceptable time.

  12. On the way to unveiling the atomic structure of superheavy elements

    International Nuclear Information System (INIS)

    Laatiaoui, Mustapha

    2016-01-01

    Optical spectroscopy of the transfermium elements (atomic number Z > 100) is nowadays one of the most fascinating and simultaneously challenging tasks in atomic physics. On the one hand, key atomic and even nuclear ground-state properties may be obtained by studying the spectral lines of these heaviest elements. On the other hand, these elements have to be produced “online” by heavy-ion induced fusion-evaporation reactions yielding rates on the order of a few atoms per second at most, which renders their optical spectroscopy extremely difficult. Only recently, a first foray of laser spectroscopy into this heaviest element region was reported. Several atomic transitions in the element nobelium (Z = 102) were observed and characterized, using an ultra-sensitive and highly efficient resonance ionization technique. The findings confirm the predictions and additionally provide a benchmark for theoretical modelling. The work represents an important stepping stone towards experimental studies of the atomic structure of superheavy elements.

  13. Basic studies of atomic dynamics. Technical progress report, August 1, 1984-June 30, 1985

    International Nuclear Information System (INIS)

    Fano, U.

    1985-01-01

    A procedure has been developed to represent the critical propagation of wave functions on potential ridges by constructing and superposing approximate wave functions that represent Wannier's diverging and converging modes. This procedure also serves to represent optimized adiabatic propagation in potential valleys and is designed for application to reactive collisions as well as to spectra. The pilot studies of the effect of channel coupling in open valence shells has been completed very successfully. Its method is now available for application throughout the periodic system, to collisions as well as to spectra. Renewed analysis of the theory of atomic orientation by electron collisions is providing new insights

  14. Distortion of Local Atomic Structures in Amorphous Ge-Sb-Te Phase Change Materials

    Science.gov (United States)

    Hirata, A.; Ichitsubo, T.; Guan, P. F.; Fujita, T.; Chen, M. W.

    2018-05-01

    The local atomic structures of amorphous Ge-Sb-Te phase-change materials have yet to be clarified and the rapid crystal-amorphous phase change resulting in distinct optical contrast is not well understood. We report the direct observation of local atomic structures in amorphous Ge2Sb2Te5 using "local" reverse Monte Carlo modeling dedicated to an angstrom-beam electron diffraction analysis. The results corroborated the existence of local structures with rocksalt crystal-like topology that were greatly distorted compared to the crystal symmetry. This distortion resulted in the breaking of ideal octahedral atomic environments, thereby forming local disordered structures that basically satisfied the overall amorphous structure factor. The crystal-like distorted octahedral structures could be the main building blocks in the formation of the overall amorphous structure of Ge-Sb-Te.

  15. Chromatin Structure in Bands and Interbands of Polytene Chromosomes Imaged by Atomic Force Microscopy

    NARCIS (Netherlands)

    de Grauw, C.J.; de Grauw, C.J.; Avogadro, A.; van den Heuvel, D.J.; van den Heuvel, D.J.; van der Werf, Kees; Otto, Cornelis; Kraan, Yvonne M.; van Hulst, N.F.; Greve, Jan

    1998-01-01

    Polytene chromosomes from Drosophila melanogaster, observed from squash preparations, and chromosomes from Chironomus thummi thummi, investigated under physiological conditions, are imaged using an Atomic Force Microscope. Various chromatin fiber structures can be observed with high detail in fixed

  16. Unexpected Symmetry in the Nodal Structure of the He Atom

    International Nuclear Information System (INIS)

    Bressanini, Dario; Reynolds, Peter J.

    2005-01-01

    The nodes of even simple wave functions are largely unexplored. Motivated by their importance to quantum simulations of fermionic systems, we have found unexpected symmetries in the nodes of several atoms and molecules. Here, we report on helium. We find that in both ground and excited states the nodes have simple forms. In particular, they have higher symmetry than the wave functions they come from. It is of great interest to understand the source of these new symmetries. For the quantum simulations that motivated the study, these symmetries may help circumvent the fermion sign problem

  17. Atomic-scale nanowires: physical and electronic structure

    International Nuclear Information System (INIS)

    Bowler, D R

    2004-01-01

    The technology to build and study nanowires with sizes ranging from individual atoms to tens of nanometres has been developing rapidly over the last few years. We survey the motivation behind these developments, and summarize the basics behind quantized conduction. Several of the different experimental techniques and materials systems used in the creation of nanowires are examined, and the range of theoretical methods developed both for examining open systems (especially their conduction properties) and for modelling large systems are considered. We present various noteworthy example results from the field, before concluding with a look at future directions. (topical review)

  18. Computer Simulation of Atoms Nuclei Structure Using Information Coefficients of Proportionality

    OpenAIRE

    Labushev, Mikhail M.

    2012-01-01

    The latest research of the proportionality of atomic weights of chemical elements made it possible to obtain 3 x 3 matrices for the calculation of information coefficients of proportionality Ip that can be used for 3D modeling of the structure of atom nucleus. The results of computer simulation show high potential of nucleus structure research for the characterization of their chemical and physical properties.

  19. Robust procedure for creating and characterizing the atomic structure of scanning tunneling microscope tips

    Directory of Open Access Journals (Sweden)

    Sumit Tewari

    2017-11-01

    Full Text Available Scanning tunneling microscopes (STM are used extensively for studying and manipulating matter at the atomic scale. In spite of the critical role of the STM tip, procedures for controlling the atomic-scale shape of STM tips have not been rigorously justified. Here, we present a method for preparing tips in situ while ensuring the crystalline structure and a reproducibly prepared tip structure up to the second atomic layer. We demonstrate a controlled evolution of such tips starting from undefined tip shapes.

  20. Trapped atoms along nanophotonic resonators

    Science.gov (United States)

    Fields, Brian; Kim, May; Chang, Tzu-Han; Hung, Chen-Lung

    2017-04-01

    Many-body systems subject to long-range interactions have remained a very challenging topic experimentally. Ultracold atoms trapped in extreme proximity to the surface of nanophotonic structures provides a dynamic system combining the strong atom-atom interactions mediated by guided mode photons with the exquisite control implemented with trapped atom systems. The hybrid system promises pair-wise tunability of long-range interactions between atomic pseudo spins, allowing studies of quantum magnetism extending far beyond nearest neighbor interactions. In this talk, we will discuss our current status developing high quality nanophotonic ring resonators, engineered on CMOS compatible optical chips with integrated nanostructures that, in combination with a side illuminating beam, can realize stable atom traps approximately 100nm above the surface. We will report on our progress towards loading arrays of cold atoms near the surface of these structures and studying atom-atom interaction mediated by photons with high cooperativity.

  1. Atomic Resolution Imaging of Nanoscale Structural Ordering in a Complex Metal Oxide Catalyst

    KAUST Repository

    Zhu, Yihan

    2012-08-28

    The determination of the atomic structure of a functional material is crucial to understanding its "structure-to-property" relationship (e.g., the active sites in a catalyst), which is however challenging if the structure possesses complex inhomogeneities. Here, we report an atomic structure study of an important MoVTeO complex metal oxide catalyst that is potentially useful for the industrially relevant propane-based BP/SOHIO process. We combined aberration-corrected scanning transmission electron microscopy with synchrotron powder X-ray crystallography to explore the structure at both nanoscopic and macroscopic scales. At the nanoscopic scale, this material exhibits structural and compositional order within nanosized "domains", while the domains show disordered distribution at the macroscopic scale. We proposed that the intradomain compositional ordering and the interdomain electric dipolar interaction synergistically induce the displacement of Te atoms in the Mo-V-O channels, which determines the geometry of the multifunctional metal oxo-active sites.

  2. Monitoring Si growth on Ag(111) with scanning tunneling microscopy reveals that silicene structure involves silver atoms

    International Nuclear Information System (INIS)

    Prévot, G.; Bernard, R.; Cruguel, H.; Borensztein, Y.

    2014-01-01

    Using scanning tunneling microscopy (STM), the elaboration of the so-called silicene layer on Ag(111) is monitored in real time during Si evaporation at different temperatures. It is shown that the growth of silicene is accompanied by the release of about 65% of the surface Ag atoms from the Si covered areas. We observe that Si islands develop on the Ag terraces and Si strips at the Ag step edges, progressively forming ordered (4×4), (√(13)×√(13)) R13.9°, and dotted phases. Meanwhile, displaced Ag atoms group to develop additional bare Ag terraces growing round the Si islands from the pristine Ag step edges. This indicates a strong interaction between Si and Ag atoms, with an important modification of the Ag substrate beneath the surface layer. This observation is in contradiction with the picture of a silicene layer weakly interacting with the unreconstructed Ag substrate, and strongly indicates that the structure of silicene on Ag(111) corresponds either to a Si-Ag surface alloy or to a Si plane covered with Ag atoms

  3. Progress of fusion fuel processing system development at the Japan Atomic Energy Research Institute

    International Nuclear Information System (INIS)

    Nishi, Masataka; Yamanishi, Toshihiko; Kawamura, Yoshinori; Iwai, Yasunori; Isobe, Kanetsugu; O'Hira, Shigeru; Hayashi, Takumi; Nakamura, Hirofumi; Kobayashi, Kazuhiro; Suzuki, Takumi; Yamada, Masayuki; Konishi, Satoshi

    2000-01-01

    The Tritium Process Laboratory (TPL) at the Japan Atomic Energy Research Institute has been working on the development of fuel processing technology for fusion reactors as a major activity. A fusion fuel processing loop was installed and is being tested with tritium under reactor relevant conditions. The loop at the TPL consists of ZrCo based tritium storage beds, a plasma exhaust processing system using a palladium diffuser and an electrolytic reactor, cryogenic distillation columns for isotope separation, and analytical systems based on newly developed micro gas chromatographs and Raman Spectroscopy. Several extended demonstration campaigns were performed under realistic reactor conditions to test tritiated impurity processing. A sophisticated control technique of distillation column was performed at the same time, and integrated fuel circulation was successfully demonstrated. Major recent design work on the International Thermonuclear Experimental Reactor (ITER) tritium plant at the TPL is devoted to water detritiation based on liquid phase catalytic exchange for improved tritium removal from waste water

  4. The State and atomic energy. From progress to inhumanity. Der Atomstaat. Vom Fortschritt in die Unmenschlichkeit

    Energy Technology Data Exchange (ETDEWEB)

    Jungk, R

    1991-01-01

    Illustrous, eloquent, and yet easy to read for the interested layman, the book begins with alleged deplorable conditions at the reprocessing centra La Hague, portrays, amongst other things, the spying on and supervision of persons in the nuclear field and in research, the misuse of fissile material, and threats and blackmail as a consequence thereof, human error as a cause of accidents, and it concludes with a nonviolent new International against the state and atomic energy, against technological tyranny. Titles of chapters: The hard road; radiation feed; the gamblers; homo atomicus; the intimidated; the ''proliferators''; nuclear terrorists; those supervised; the smooth road. It remains an open question whether the book contributes to defusing the nuclear controversy - in the book almost an ideology - and to bringing the two sides closer together. (HP).

  5. High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15-December 31, 1984

    International Nuclear Information System (INIS)

    1985-01-01

    Energetic halogen atoms or ions, activated by various nuclear transformations are studied in gas, high pressure and condensed phase saturated and unsaturated hydrocarbons, halomethanes, and liquid and solid aqueous solutions of biomolecular and organic solutes in order to understand better the mechanisms and dynamics of high energy monovalent species. The experimental program and its goals remain the same, consisting of four interrelated areas: (1) The stereochemistry of energetic 18 F, /sup 34m/Cl, and 38 Cl substitution reactions with chiral molecules in the gas and condensed phase is studied. (2) The gas to condensed state transition in halogen high energy chemistry, involving energetic chlorine, bromine, and iodine reactions in halomethanes, saturated and unsaturated hydrocarbons and aqueous solutions of biomolecules and alkyl halides is being investigated in more detail. Current attention is given to defining the nature of the enhancement yields in the condensed phase. Specifically, energetic halogen reactions in liquid and frozen aqueous solutions or organic and biomolecular solutes are studied. (3) Reactions of bromine and iodine activated by isomeric transition with halogenated biomolecular and organic solutes in liquid and frozen aqueous solutions are being studied in an attempt to learn more about the activation events in the condensed phase. (4) The applications of hot chemistry techniques and theory to neutron activation analysis of biological systems are being continued. Current attention is given to developing procedures for trace molecular determinations in biological systems. The applications of hot halogen atoms as site indicators in liquid and frozen aqueous solutions of halogenated bases and nucleosides are currently being developed. 14 references

  6. Effects of Al addition on atomic structure of Cu-Zr metallic glass

    Science.gov (United States)

    Li, Feng; Zhang, Huajian; Liu, Xiongjun; Dong, Yuecheng; Yu, Chunyan; Lu, Zhaoping

    2018-02-01

    The atomic structures of Cu52Zr48 and Cu45Zr48Al7 metallic glasses (MGs) have been studied by molecular dynamic simulations. The results reveal that the molar volume of the Cu45Zr48Al7 MG is smaller than that of the Cu52Zr48 MG, although the size of the Al atom is larger than that of the Cu atom, implying an enhanced atomic packing density achieved by introducing Al into the ternary MG. Bond shortening in unlike atomic pairs Zr-Al and Cu-Al is observed in the Cu45Zr48Al7 MG, which is attributed to strong interactions between Al and (Zr, Cu) atoms. Meanwhile, the atomic packing efficiency is enhanced by the minor addition of Al. Compared with the Cu52Zr48 binary MG, the potential energy of the ternary MG decreases and the glass transition temperature increases. Structural analyses indicate that more Cu- and Al-centered full icosahedral clusters emerge in the Cu45Zr48Al7 MG as some Cu atoms are substituted by Al. Furthermore, the addition of Al leads to more icosahedral medium-range orders in the ternary MG. The increase of full icosahedral clusters and the enhancement of the packing density are responsible for the improved glass-forming ability of Cu45Zr48Al7.

  7. Atomic structure of self-organizing iridium induced nanowires on Ge(001)

    Energy Technology Data Exchange (ETDEWEB)

    Kabanov, N.S., E-mail: n.kabanov@utwente.nl [Faculty of Physics, Moscow State University, 119991 (Russian Federation); Physics of Interfaces and Nanomaterials, MESA+ Institute for Nanotechnology, University of Twente, P. O. Box 217, Enschede 7500 AE (Netherlands); Heimbuch, R.; Zandvliet, H.J.W. [Physics of Interfaces and Nanomaterials, MESA+ Institute for Nanotechnology, University of Twente, P. O. Box 217, Enschede 7500 AE (Netherlands); Saletsky, A.M.; Klavsyuk, A.L. [Faculty of Physics, Moscow State University, 119991 (Russian Federation)

    2017-05-15

    Highlights: • Ir/Ge(001) structure has been studied with DFT calculations and scanning tunneling microscopy. • Ir/Ge(001) nanowires are composed of Ge atoms and Ir atoms are located in subsurface positions. • The regions in the vicinity of the nanowires are very dynamic, even at temperatures as low as 77 K. - Abstract: The atomic structure of self-organizing iridium (Ir) induced nanowires on Ge(001) is studied by density functional theory (DFT) calculations and variable-temperature scanning tunneling microscopy. The Ir induced nanowires are aligned in a direction perpendicular to the Ge(001) substrate dimer rows, have a width of two atoms and are completely kink-less. Density functional theory calculations show that the Ir atoms prefer to dive into the Ge(001) substrate and push up the neighboring Ge substrate atoms. The nanowires are composed of Ge atoms and not Ir atoms as previously assumed. The regions in the vicinity of the nanowires are very dynamic, even at temperatures as low as 77 K. Time-resolved scanning tunneling microscopy measurements reveal that this dynamics is caused by buckled Ge substrate dimers that flip back and forth between their two buckled configurations.

  8. Geometric stability and electronic structure of infinite and finite phosphorus atomic chains

    International Nuclear Information System (INIS)

    Qiao Jingsi; Zhou Linwei; Ji Wei

    2017-01-01

    One-dimensional mono- or few-atomic chains were successfully fabricated in a variety of two-dimensional materials, like graphene, BN, and transition metal dichalcogenides, which exhibit striking transport and mechanical properties. However, atomic chains of black phosphorus (BP), an emerging electronic and optoelectronic material, is yet to be investigated. Here, we comprehensively considered the geometry stability of six categories of infinite BP atomic chains, transitions among them, and their electronic structures. These categories include mono- and dual-atomic linear, armchair, and zigzag chains. Each zigzag chain was found to be the most stable in each category with the same chain width. The mono-atomic zigzag chain was predicted as a Dirac semi-metal. In addition, we proposed prototype structures of suspended and supported finite atomic chains. It was found that the zigzag chain is, again, the most stable form and could be transferred from mono-atomic armchair chains. An orientation dependence was revealed for supported armchair chains that they prefer an angle of roughly 35 ° –37 ° perpendicular to the BP edge, corresponding to the [110] direction of the substrate BP sheet. These results may promote successive research on mono- or few-atomic chains of BP and other two-dimensional materials for unveiling their unexplored physical properties. (special topic)

  9. Atomic-level structures and physical properties of magnetic CoSiB metallic glasses

    International Nuclear Information System (INIS)

    Shan, Guangcun; Liang Zhang, Ji; Li, Jiong; Zhang, Shuo; Jiang, Zheng; Huang, Yuying; Shek, Chan-Hung

    2014-01-01

    Two CoSiB metallic glasses of low Co contents, which consist of different clusters, have recently been developed by addition of solute atoms. In this work, the atomic structure and the magnetic properties of the two CoBSi metallic glasses were elucidated by state-of-the-art extended X-ray absorption fine structure spectroscopy (EXAFS) combining with ab initio molecular-dynamics (AIMD) computational techniques. Besides, the origin of these magnetic behaviors was discussed in view of the EXAFS results and atomic structures of the metallic glasses. - Graphical abstract: The atomic structure and the origins of the magnetic properties of two ternary CoBSi metallic glasses were elucidated by state-of-the-art extended X-ray absorption fine structure spectroscopy (EXAFS) combining with ab initio molecular-dynamics (AIMD) techniques. - Highlights: • The atomic structure and the origins of the magnetic properties of two ternary CoBSi metallic glasses were revealed. • The atomic structures were elucidated by state-of-the-art extended X-ray absorption fine structure spectroscopy (EXAFS) combining with ab initio molecular-dynamics (AIMD) techniques. • The experimental spectra were in good agreement with the predictions of ab initio full multiple scattering theory using the FEFF8.4 code. • The origin of these magnetic behaviors was discussed in view of the EXAFS results and atomic structures of the metallic glasses. • These two metallic glasses consist of different clusters, and hence different magnetic properties, which are dominated by short-range orders (SROs)

  10. The role and structure of the Atomic Energy Control Board

    International Nuclear Information System (INIS)

    Hamel, P.E.

    1981-04-01

    The Atomic Energy Control Board is responsible for the control and supervision of the application and use of nuclear materials and the operation of nuclear facilities to ensure that the health and safety of people are protected and that the nuclear materials and equipment are used only in accordance with the government non-proliferation policy. Requirements for control and supervision are made into regulations subject to approval by the Governor in Council. They are applied through a comprehensive licensing system. The interpretation and implementation of the regulations are contained in a series of regulatory documents published from time to time by the Board. The functional organization of staff that assist the Board for the administration, the assessment and issuance of licenses, compliance and inspection, as well as for the management of the regulatory research program is described. (author) [fr

  11. High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15, 1979-February 14, 1980

    Energy Technology Data Exchange (ETDEWEB)

    Rack, E.P.

    1980-02-01

    The program consists of six interrelated areas: (1) Reactions of iodine with alkenes and alkynes activated by radiative neutron capture and isomeric transition in low pressure gaseous systems employing additives and rare gas moderators, high pressure, and liquid systems. Special attention was given to the reactivity of excited complex formation and structural effects of electrophilic iodine attack on various pi-bond systems. (2) The gas-to-condensed phase transition in halogen high energy chemistry. Current interest involves the study of caging effects of an ice lattice on recombination reactions involving neutron-irradiated frozen aqueous solutions of halogenated organic and biochemical solutes in order to learn more about kinetic energy effects, halogen size, solute molecule size, steric effects and hydrogen bonding within an ice lattice cage. (3) Systematics of halogen hot atom reactions. The reactions of /sup 80m/Br, /sup 80/Br, /sup 82m/Br + /sup 82/Br, /sup 82/Br, /sup 82/Br, /sup 128/I, /sup 130/I, and /sup 130m/I + /sup 130/I activated by radiative neutron capture or isomeric transition in hydrocarbons and halo-substituted alkanes in low pressure and high pressure gaseous systems employing additives and rare gas moderators are currently being studied. (4) Mathematical and computer simulation studies of caging events within an ice lattice are being investigated. (5) At Brookhaven National Laboratory, cyclotron-produced chlorine and fluorine hot atoms substitution reactions with molecules possessing a single chiral center are under investigation to determine the role of hot atom kinetic energy, halogen atom, enantioner structure, steric effects and phase on the extent of substitution by retention of configuration or by Walden inversion. (6) The applications of high energy techniques and concepts to neutron activation analysis for trace element determinations in biological systems was continued.

  12. Atomic structure of large angle grain boundaries determined by quantitative X-ray diffraction techniques

    International Nuclear Information System (INIS)

    Fitzsimmons, M.R.; Sass, S.L.

    1988-01-01

    Quantitative X-ray diffraction techniques have been used to determine the atomic structure of the Σ = 5 and 13 [001] twist boundaries in Au with a resolution of 0.09 Angstrom or better. The reciprocal lattices of these boundaries were mapped out using synchrotron radiation. The atomic structures were obtained by testing model structures against the intensity observations with a chi square analysis. The boundary structure were modeled using polyhedra, including octahedra, special configurations of tetrahedra and Archimedian anti-prisms, interwoven together by the boundary symmetry. The results of this work point to the possibility of obtaining general rules for grain boundary structure based on X-ray diffraction observations that give the atomic positions with high resolution

  13. Atomic structure of Fe thin-films on Cu(0 0 1) studied with stereoscopic photography

    International Nuclear Information System (INIS)

    Hattori, Azusa N.; Fujikado, M.; Uchida, T.; Okamoto, S.; Fukumoto, K.; Guo, F.Z.; Matsui, F.; Nakatani, K.; Matsushita, T.; Hattori, K.; Daimon, H.

    2004-01-01

    The complex magnetic properties of Fe films epitaxially grown on Cu(0 0 1) have been discussed in relation to their atomic structure. We have studied the Fe films on Cu(0 0 1) by a new direct method for three-dimensional (3D) atomic structure analysis, so-called 'stereoscopic photography'. The forward-focusing peaks in the photoelectron angular distribution pattern excited by the circularly polarized light rotate around the light axis in either clockwise or counterclockwise direction depending on the light helicity. By using a display-type spherical mirror analyzer for this phenomenon, we can obtain stereoscopic photographs of atomic structure. The photographs revealed that the iron structure changes from bcc to fcc and almost bcc structure with increasing iron film thickness

  14. Progress in the Use of Isotopes: The Atomic Triad - Reactors, Radioisotopes and Radiation

    Science.gov (United States)

    Libby, W. F.

    1958-08-04

    Recent years have seen a substantial growth in the use of isotopes in medicine, agriculture, and industry: up to the minute information on the production and use of isotopes in the U.S. is presented. The application of radioisotopes to industrial processes and manufacturing operations has expanded more rapidly than any one except its most ardent advocates expected. New uses and new users are numerous. The adoption by industry of low level counting techniques which make possible the use of carbon-14 and tritium in the control of industrial processes and in certain exploratory and research problems is perhaps most promising of current developments. The latest information on savings to industry will be presented. The medical application of isotopes has continued to develop at a rapid pace. The current trend appears to be in the direction of improvements in technique and the substitution of more effective isotopes for those presently in use. Potential and actual benefits accruing from the use of isotopes in agriculture are reviewed. The various methods of production of radioisotopes are discussed. Not only the present methods but also interesting new possibilities are covered. Although isotopes are but one of the many peaceful uses of the atom, it is the first to pay its way. (auth)

  15. Recent progress in atomic mass formulas and β-decay gross theory

    International Nuclear Information System (INIS)

    Yamada, Masami

    1988-01-01

    The first half of the report focuses on atomic mass formulas which have been developed by the author and his coworkers for accurate representation of the mass of various nuclides at their ground state. The one most frequently used by them is the Uno-Yamada Formula, which consists of two parts representing the gross behavior and the fluctuations due to each nuclide, or so called shell effect. The latter part is the sum of a proton shell term and a neutron shell term, and may be constant or linear depending on the form of the shell terms. Two new formulas have been derived by incorporating the effect of proton-neutron interaction into the above-mentioned constant-type formula. One of them is different from the constant-type Uno-Yamada Formula in that the shell effect part contains a proton-neutron interaction term. Modification is also made to take into account the coulombic energy. The second half of the report addresses the β-decay gross theory. A modified β-decay gross theory is presented, in which improvements are made to reflect the effect of the UV factor and to meet the sum rules related with the Fermi transition. The monoparticle intensity function is also improved by taking into account solutions of many-body problems related with the sum rules. (N.K.)

  16. Bloch oscillations of ultracold atoms and measurement of the fine structure constant

    International Nuclear Information System (INIS)

    Clade, P.

    2005-10-01

    From a measurement of the recoil velocity of an atom absorbing a photon, it is possible to deduce a determination of the ratio h/m between the Planck constant and the mass of the atoms and then to deduce a value of the fine structure constant alpha. To do this measurement, we use the technique of Bloch oscillations, which allows us to transfer a large number of recoils to atoms. A velocity sensor, based on velocity selective Raman transition, enables us to measure the momentum transferred to the atoms. A measurement with a statistical uncertainty of 4.4 10 -9 , in conjunction with a careful study of systematic effects (5 10 -9 ), has led us to a determination of alpha with an uncertainty of 6.7 10 -9 : α -1 (Rb) = 137.03599878 (91). This uncertainty is similar to the uncertainty of the best determinations of alpha based on atom interferometry. (author)

  17. Pre-service physics teachers' ideas on size, visibility and structure of the atom

    International Nuclear Information System (INIS)

    Uenlue, Pervin

    2010-01-01

    Understanding the atom gives the opportunity to both understand and conceptually unify the various domains of science, such as physics, chemistry, biology, astronomy and geology. Among these disciplines, physics teachers are expected to be particularly well educated in this topic. It is important that pre-service physics teachers know what sort of theories regarding the atom they will bring into their own classrooms. Six tasks were developed, comprising size, visibility and structure of the atom. These tasks carried out by pre-service physics teachers were examined by content analysis and six categories were determined. These are size, visibility, subatomic particles, atom models, electron orbit and electron features. Pre-service physics teachers' ideas about the atom were clarified under these categories.

  18. Three-Dimensional Atomic Structure of Metastable Nanoclusters in Doped Semiconductors

    Science.gov (United States)

    Couillard, Martin; Radtke, Guillaume; Knights, Andrew P.; Botton, Gianluigi A.

    2011-10-01

    Aberration-corrected scanning transmission electron microscopy is used to determine the atomic structure of nanoclusters of cerium dopant atoms embedded in silicon. By channeling electrons along two crystallographic orientations, we identify a characteristic zinc-blende chemical ordering within CeSi clusters coherent with the silicon host matrix. Strain energy limits the size of these ordered arrangements to just above 1 nm. With the local order identified, we then determine the atomic configuration of an individual subnanometer cluster by quantifying the scattering intensity under weak channeling condition in terms of the number of atoms. Analysis based on single-atom visualization also evidences the presence of split-vacancy impurity complexes, which supports the hypothesis of a vacancy-assisted formation of these metastable CeSi nanophases.

  19. Towards atomically resolved EELS elemental and fine structure mapping via multi-frame and energy-offset correction spectroscopy.

    Science.gov (United States)

    Wang, Yi; Huang, Michael R S; Salzberger, Ute; Hahn, Kersten; Sigle, Wilfried; van Aken, Peter A

    2018-01-01

    Electron energy-loss spectroscopy and energy-dispersive X-ray spectroscopy are two of the most common means for chemical analysis in the scanning transmission electron microscope. The marked progress of the instrumentation hardware has made chemical analysis at atomic resolution readily possible nowadays. However, the acquisition and interpretation of atomically resolved spectra can still be problematic due to image distortions and poor signal-to-noise ratio of the spectra, especially for investigation of energy-loss near-edge fine structures. By combining multi-frame spectrum imaging and automatic energy-offset correction, we developed a spectrum imaging technique implemented into customized DigitalMicrograph scripts for suppressing image distortions and improving the signal-to-noise ratio. With practical examples, i.e. SrTiO 3 bulk material and Sr-doped La 2 CuO 4 superlattices, we demonstrate the improvement of elemental mapping and the EELS spectrum quality, which opens up new possibilities for atomically resolved EELS fine structure mapping. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

  20. Atomic Structure Control of Silica Thin Films on Pt(111)

    KAUST Repository

    Crampton, Andrew S; Ridge, Claron J.; Rö tzer, Marian David; Zwaschka, Gregor; Braun, Thomas; D'Elia, Valerio; Basset, Jean-Marie; Schweinberger, Florian Frank; Gü nther, Sebastian; Heiz, Ueli

    2015-01-01

    Metal oxide thin films grown on metal single crystals are commonly used to model heterogeneous catalyst supports. The structure and properties of thin silicon dioxide films grown on metal single crystals have only recently been thoroughly

  1. 2D-PES/XAS method for atomic-layer-resolved magnetic structure analysis

    International Nuclear Information System (INIS)

    Matsui, F.; Daimon, H.; Matsushita, T.; Guo, F.Z.

    2008-01-01

    Photoelectron and Auger electron angular distributions from a localized core level provide information on atomic configurations. Forward-focusing peaks indicate the directions of atoms surrounding the excited atom. X-ray absorption fine structure and X-ray magnetic circular dichroism measurements by Auger electron yield detection on the other hand are excellent methods for studying of the electronic and magnetic structures of surfaces, adsorbates, and thin films. However, all the information from atoms within the electron mean-free-path region is averaged into the obtained spectra. Here, we introduce a new method of X-ray absorption spectroscopy (XAS) combined with measurements of Auger electron angular distribution using a display-type analyzer. Taking advantage of the forward-focusing peak as an excellent element- and site-selective probe, 2D-XAS enables direct access to the individual electronic and magnetic structures of each atomic layer. This method was applied to studying the electronic and magnetic structures of Ni thin film at atomic level. (author)

  2. Correlated charge changing ion-atom collisions. Progress report, March 15, 1985-March 14, 1986

    International Nuclear Information System (INIS)

    Bernstein, E.M.; Tanis, J.A.

    1986-04-01

    X-ray emission associated with projectile charge-changing events in ion-atom collisions has been used to isolate and investigate excitation, ionization, and charge transfer, as well as combinations of these processes. New measurements were made of K-shell and L-shell resonant transfer and excitation (RTE) for 210 to 300 MeV 20 Ca/sup 10,11+/ + H 2 collisions and 230 to 610 MeV 41 Nb 31+ + H 2 collisions, respectively. Nonresonant transfer and excitation (NTE) was studied for 40 to 160 MeV S 13+ + Ne. Single-electron capture and loss measurements, requiring accel-decel techniques, were made for 2.5 to 200 MeV S 13+ on He. In the case of Ca/sup 16,17,18,19 + / + H 2 collisions the single capture cross cross sections exhibit a nonmonotonic energy dependence which we attribute to RTE. Double-electron capture in single collisions was investigated for S 13+ + He and Ne and Ar 15+ + Ne and the cross sections were found to be 10 to 100 times smaller than the single-capture cross sections. Measured two-electron loss cross sections for Ca/sup q + / ions incident on H 2 vary with charge state and depend strongly on whether L- or K-shell electrons are removed. Measurements of simultaneous projectile excitation and electron loss for several collision systems indicate that K-vacancy production occurs primarily through excitation rather than loss of the 1s electron. 13 refs

  3. Opinions and decisions of the Atomic Energy Commission with selected orders. Progress report, July 1, 1972--December 31, 1972

    International Nuclear Information System (INIS)

    1974-01-01

    Issuances of the Atomic Energy Commission, the Atomic Safety and Licensing Board, the Atomic Safety and Licensing Appeal Board, and the Board of Contract Appeals during the period July through December 1972 are presented

  4. The structure of filled skutterudites and the local vibration behavior of the filling atom

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Xiaojuan [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Dongguan Institute of Neutron Science, Dongguan 523808 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zong, Peng-an [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Chen, Xihong [Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Tao, Juzhou, E-mail: taoj@ihep.ac.cn [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Dongguan Institute of Neutron Science, Dongguan 523808 (China); Lin, He, E-mail: linhe@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Science, Shanghai 201204 (China)

    2017-02-15

    Both of atomic pair distribution function (PDF) and extended x-ray absorption fine structure (EXAFS) experiments have been carried out on unfilled and Yb-filled skutterudites Yb{sub x}Co{sub 4}Sb{sub 12} (x=0, 0.15, 0.2 and 0.25) samples. The structure refinements on PDF data confirm the large amplitude vibration of Yb atom and the dependence of Yb vibration amplitude on the filling content. Temperature dependent EXAFS experiment on filled skutterudites have been carried out at Yb L{sub Ⅲ}-edge in order to explore the local vibration behavior of filled atom. EXAFS experiments show that the Einstein temperature of the filled atom is very low (70.9 K) which agrees with the rattling behavior.

  5. Atomic and electronic structure of MoS2 nanoparticles

    DEFF Research Database (Denmark)

    Bollinger, Mikkel; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet

    2003-01-01

    Using density-functional theory (DFT) we present a detailed theoretical study of MoS2 nanoparticles. We focus on the edge structures, and a number of different edge terminations are investigated. Several, but not all, of these configurations have one-dimensional metallic states localized at the e...... and the composition of the gas phase. Using the Tersoff-Hamann formalism, scanning-tunneling microscopy (STM) images of the edges are simulated for direct comparison with recent STM experiments. In this way we identify the experimentally observed edge structure....

  6. Structural analysis of γ radiation-induced chromosomal aberrations observed by atomic force microscopy

    International Nuclear Information System (INIS)

    Qu Shuang; Chen Ying; Ge Shili; Liu Xiulin; Zhou Pingkun; Zhang Sa; Zhang Detian

    2003-01-01

    Objective: To find a new method for the measurement of radiation-induced damage, the structures of normal chromosomes and 60 Co γ-ray-induced chromosomal aberration were analyzed by atomic force microscopy. Methods: Normal and irradiated chromosomes of human peripheral blood lymphocytes were prepared, then three-dimensional structure and height of chromosomes were analyzed by atomic force microscopy. Results: Three-dimensional structures of normal chromosomes and dicentric aberration in irradiated chromosomes were observed clearly. The data of chromosome height were helpful to recognizing the dicentric aberrations. Conclusion: Atomic force microscopy providing three-dimension image and linear measurement is a new and valuable tool for structural analysis of radiation-induced chromosomal aberrations

  7. Synthesis and atomic structure determination of Al8V5 gamma-brass

    International Nuclear Information System (INIS)

    Mizutani, Uichiro

    2006-01-01

    Many structurally complex compounds like quasicrystals and their approximants are known to be stabilized at a particular electron per atom ratio e/a, regardless of constituent elements involved. This has been often referred to as the Hume-Rothery electron concentration rule. We consider the understanding of the Hume-Rothery stabilization mechanism to be best deepened by performing both ab initio LMTO-ASA and FLAPW band calculations for the complex compound whose atomic structure is experimentally determined. Admittedly, however, a computing time increases rapidly beyond practical level with increasing the number of atoms in a unit cell. Among various candidates, we chose a series of gamma-brasses containing 52 atoms in a unit cell by taking a full advantage of the facts that it exists in as many as 24 binary alloy systems and that its unit cell is just in size to be handled even in more time-consuming FLAPW method. We have so far studied the stability mechanism of Cu 5 Zn 8 and Cu 9 Al 4 , both being regarded as its prototype, and TM 2 Zn 11 gamma-brasses containing late transition elements TM=Fe, Co, Ni and Pd. In the present work, we chose the gamma-brass consisting of early transition metal element V and trivalent element Al. An almost single phase Al 8 V 5 gamma-brass was ultimately synthesized by overcoming metallurgical difficulties encountered. Its atomic structure was determined by using the Brandon model as a starting structure in the Rietveld structure analysis for powdered diffraction spectra taken at the beam line BL02B2 of 8 GeV synchrotron radiation facility, SPring-8, Japan. The atomic structure suitable for band calculations was then proposed by eliminating quenched-in chemical disorder, i.e., partial mixing of Al and V atoms at given sites with minimum sacrifice. (author)

  8. Atomic oxygen fine-structure splittings with tunable far-infrared spectroscopy

    Science.gov (United States)

    Zink, Lyndon R.; Evenson, Kenneth M.; Matsushima, Fusakazu; Nelis, Thomas; Robinson, Ruth L.

    1991-01-01

    Fine-structure splittings of atomic oxygen (O-16) in the ground state have been accurately measured using a tunable far-infrared spectrometer. The 3P0-3pl splitting is 2,060,069.09 (10) MHz, and the 3Pl-3P2 splitting is 4,744,777.49 (16) MHz. These frequencies are important for measuring atomic oxygen concentration in earth's atmosphere and the interstellar medium.

  9. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

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

    2004-01-01

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

  10. Pushing the frontiers of atomic models for protein tertiary structure ...

    Indian Academy of Sciences (India)

    as an NP complete or NP hard problem.4,5 This notwith- standing, the dire need for tertiary structures of proteins in drug discovery and other areas6–8 has propelled the development of a multitude of computational recipes. In this article, we focus on ab initio/de novo strategies,. Bhageerath in particular, for protein tertiary ...

  11. Chemical Structure and Properties: A Modified Atoms-First, One-Semester Introductory Chemistry Course

    Science.gov (United States)

    Schaller, Chris P.; Graham, Kate J.; Johnson, Brian J.; Jakubowski, Henry V.; McKenna, Anna G.; McIntee, Edward J.; Jones, T. Nicholas; Fazal, M. A.; Peterson, Alicia A.

    2015-01-01

    A one-semester, introductory chemistry course is described that develops a primarily qualitative understanding of structure-property relationships. Starting from an atoms-first approach, the course examines the properties and three-dimensional structure of metallic and ionic solids before expanding into a thorough investigation of molecules. In…

  12. Compendium of structure and collision data in the first 12 issues of the international bulletin on atomic and molecular data for fusion

    International Nuclear Information System (INIS)

    Katsonis, K.; Rumble, J. Jr.

    1980-06-01

    This document is a compendium of the structure, spectra and collision data in the first 12 issues of the International Bulletin on Atomic and Molecular Data for Fusion. The Bulletin is issued quarterly by the International Atomic Energy Agency to assist the development of fusion research and technology. Not included in this compendium are those parts of the Bulletin concerned with Surface Effects, Work in Progress, Contributed Numerical Data, and Data Requests. Where necessary, corrections have been made to the data previously published to make the compendium as accurate as possible. The editors would appreciate any information on errors, duplications or omissions which would make future compendia more accurate and useful. (author)

  13. The atomic structure of Fe100-xCux nanoalloys: X-ray absorption analysis

    International Nuclear Information System (INIS)

    Kravtsova, A.N.; Yalovega, G.E.; Soldatov, A.V.; Yan, W.S.; Wei, S.Q.

    2009-01-01

    The local atomic structure of Fe 100-x Cu x nanoalloys (x = 0, 10, 20, 40, 60, 70, 80 and 100%) has been investigated by X-ray absorption near edge structure (XANES) analysis. Local environment around copper and iron atoms in Fe 100-x Cu x has been studied by comparing the experimental XANES with corresponding theoretical spectra calculated for several structural models. It has been established that the most probable structure of the Fe 100-x Cu x nanoalloys for a low concentration of copper (x = 10-20%) is a homogenous bcc structure, for a high copper concentration (x = 60-80%)-a homogenous fcc structure, while at an intermediate copper concentration (about 40%) the nanoalloys have an inhomogeneous structure consisting of clusters of fcc solid solution (90%) and of clusters of bcc solid solution (10%)

  14. Student perception and conceptual development as represented by student mental models of atomic structure

    Science.gov (United States)

    Park, Eun Jung

    The nature of matter based upon atomic theory is a principal concept in science; hence, how to teach and how to learn about atoms is an important subject for science education. To this end, this study explored student perceptions of atomic structure and how students learn about this concept by analyzing student mental models of atomic structure. Changes in student mental models serve as a valuable resource for comprehending student conceptual development. Data was collected from students who were taking the introductory chemistry course. Responses to course examinations, pre- and post-questionnaires, and pre- and post-interviews were used to analyze student mental models of atomic structure. First, this study reveals that conceptual development can be achieved, either by elevating mental models toward higher levels of understanding or by developing a single mental model. This study reinforces the importance of higher-order thinking skills to enable students to relate concepts in order to construct a target model of atomic structure. Second, Bohr's orbital structure seems to have had a strong influence on student perceptions of atomic structure. With regard to this finding, this study suggests that it is instructionally important to teach the concept of "orbitals" related to "quantum theory." Third, there were relatively few students who had developed understanding at the level of the target model, which required student understanding of the basic ideas of quantum theory. This study suggests that the understanding of atomic structure based on the idea of quantum theory is both important and difficult. Fourth, this study included different student assessments comprised of course examinations, questionnaires, and interviews. Each assessment can be used to gather information to map out student mental models. Fifth, in the comparison of the pre- and post-interview responses, this study showed that high achieving students moved toward more improved models or to advanced

  15. Temperature dependent XAFS studies of local atomic structure of the perovskite-type zirconates

    International Nuclear Information System (INIS)

    Vedrinskii, R. V.; Lemeshko, M. P.; Novakovich, A. A.; Nazarenko, E. S.; Nassif, V.; Proux, O.; Joly, Y.

    2006-01-01

    Temperature dependent preedge and extended x-ray absorption fine structure measurements at the Zr K edge for the perovskite-type zirconates PbZr 0.515 Ti 0.485 O 3 (PZT), PbZrO 3 (PZ), and BaZrO 3 are performed. To carry out a more accurate study of the weak reconstruction of the local atomic structure we employed a combination of two techniques: (i) analysis of the preedge fine structure, and (ii) analysis of the Fourier transform of the difference between χ(k) functions obtained at different temperatures. A detailed investigation of local atomic structure in the cubic phase for all the crystals is also performed. It is shown that neither the displacive nor the order-disorder model can describe correctly the changes of local atomic structure during phase transitions in PZ and PZT. A spherical model describing the local atomic structure of perovskite-type crystals suffering structural phase transitions is proposed

  16. Theoretical nuclear structure and astrophysics. Progress report for 1996

    International Nuclear Information System (INIS)

    Guidry, M.W.; Nazarewicz, W.; Strayer, M.R.

    1996-01-01

    This research effort is directed toward theoretical support and guidance for the fields of radioactive ion beam physics, gamma ray spectroscopy, computational and nuclear astrophysics, and the interface between these disciplines. The authors report substantial progress in all those areas. One measure of progress is publications and invited material. The research described here has led to more than 43 papers that are published, accepted, or submitted to refereed journals, and to 15 invited presentations at conferences and workshops

  17. Mossbauer analysis of the atomic and magnetic structure of alloys

    CERN Document Server

    Ovchinnikov, VV

    2007-01-01

    The monograph indicates the key problems that have to be solved for the further development of the Mössbauer methods for analysis of the nuclear and magnetic structure of alloys, and offer solution variants for some of these problems based on the generalised results of a wide range of theoretical and experimental investigations,including original work by the author of the book and his colleagues. Contents 1. Description of the nature of the Mössbauer effect 2. Interpretation of the ossbauer spectra of alloys 3.Electrical and magnetics hyperfine interactions of resonant nuclei in metals and

  18. Atomic structure-colour relationship in natural diamonds

    International Nuclear Information System (INIS)

    Godfrey, I S; Bangert, U

    2010-01-01

    Colour is a physical attribute that can be very difficult to characterise in diamond and consequently it receives regular attention from scientists working in the gem industry. In this work we compare natural brown (the most common colour) and colourless type IIa diamonds containing only trace quantities (< 1 at. ppm) of nitrogen. Numerous attempts have been made to trace the origin of brown tints in natural diamond, with the most likely culprits, i.e. dislocations and nitrogen impurities, ruled out through the application of various analytical techniques. Consequently more emphasis has recently been placed on the study of smaller defects in the diamond structure and their influence on colour. The focus of this research work is the analysis of vacancy defects having a size of the order of 1nm using aberration corrected scanning transmission electron microscopy (AC-STEM). The small electron probe size and depth of focus afforded by this technique allows such defect structures together with their position to be resolved far more readily than with conventional HR-TEM. Small-scale contrast variations are apparent in the lattice images of brown and not of colourless diamonds. These features have been compared to simulated phase contrast images of vacancy clusters in diamond. In addition, both experimental and simulated defocus series indicate that such features are not restricted to the surface of the specimen.

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

    International Nuclear Information System (INIS)

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

    2005-01-01

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

  20. The development of high-resolution spectroscopic methods and their use in atomic structure studies

    International Nuclear Information System (INIS)

    Poulsen, O.

    1984-01-01

    This thesis discusses work performed during the last nine years in the field of atomic spectroscopy. Several high-resolution techniques, ranging from quantum beats, level crossings, rf-laser double resonances to nonlinear field atom interactions, have been employed. In particular, these methods have been adopted and developed to deal with fast accelerated atomic or ionic beams, allowing studies of problems in atomic-structure theory. Fine- and hyperfine-structure determinations in the He I and Li I isoelectronic sequences, in 51 V I, and in 235 U I, II have permitted a detailed comparison with ab initio calculations, demonstrating the change in problems when going towards heavier elements or higher ionization stage. The last part of the thesis is concerned with the fundamental question of obtaining very high optical resolution in the interaction between a fast accelerated atom or ion beam and a laser field, this problem being the core in the continuing development of atomic spectroscopy necessary to challenge the more precise and sophisticated theories advanced. (Auth.)

  1. Atomic structures and mechanical properties of single-crystal GaN nanotubes

    International Nuclear Information System (INIS)

    Xu, B.; Lu, A.J.; Pan, B.C.; Yu, Q.X.

    2005-01-01

    An approach is proposed to theoretically construct a realistic single-crystal GaN nanotube at atomic scale. The generated atomic structures of the single-crystal GaN nanotubes match the structural aspects from experiment very well. Our energetic calculations show that a single-crystal GaN nanotube with [100]-oriented lateral facets is more stable than that with [110]-oriented lateral facets, when they have around the same wall thickness. For a specified orientation of the lateral facets on the single-crystal GaN nanotubes, the energetic stabilities of the tubes obey a P rule, in which P is the ratio of the number of four-coordinated atoms to the number of three-coordinated atoms. Furthermore, the Young's modulus of the considered GaN nanotubes decrease with increasing the ratio of the number of bulk atoms to the number of surface atoms in each type of tube. Our calculations and analysis demonstrate that the surface effect of a single-crystal nanotube enhances its Young's modulus significantly

  2. The local atomic quasicrystal structure of the icosahedral Mg25Y11Zn64 alloy

    International Nuclear Information System (INIS)

    Bruehne, S; Uhrig, E; Gross, C; Assmus, W; Masadeh, A S; Billinge, S J L

    2005-01-01

    A local and medium range atomic structure model for the face centred icosahedral (fci) Mg 25 Y 11 Zn 64 alloy has been established in a sphere of r = 27 A. The model was refined by least squares techniques using the atomic pair distribution (PDF) function obtained from synchrotron powder diffraction. Three hierarchies of the atomic arrangement can be found: (i) five types of local coordination polyhedra for the single atoms, four of which are of Frank-Kasper type. In turn, they (ii) form a three-shell (Bergman) cluster containing 104 atoms, which is condensed sharing its outer shell with its neighbouring clusters, and (iii) a cluster connecting scheme corresponding to a three-dimensional tiling leaving space for a few glue atoms. Inside adjacent clusters, Y 8 cubes are tilted with respect to each other and thus allow for overall icosahedral symmetry. It is shown that the title compound is essentially isomorphic to its holmium analogue. Therefore, fci-Mg-Y-Zn can be seen as the representative structure type for the other rare earth analogues fci-Mg-Zn-RE (RE = Dy, Er, Ho, Tb) reported in the literature

  3. Formulation of probabilistic models of protein structure in atomic detail using the reference ratio method

    DEFF Research Database (Denmark)

    Valentin, Jan B.; Andreetta, Christian; Boomsma, Wouter

    2014-01-01

    We propose a method to formulate probabilistic models of protein structure in atomic detail, for a given amino acid sequence, based on Bayesian principles, while retaining a close link to physics. We start from two previously developed probabilistic models of protein structure on a local length s....... The results indicate that the proposed method and the probabilistic models show considerable promise for probabilistic protein structure prediction and related applications. © 2013 Wiley Periodicals, Inc....

  4. Kinetic theory of beam-induced plasmas generalised to sophisticated atomic structures

    International Nuclear Information System (INIS)

    Peyraud-Cuenca, Nelly

    1987-01-01

    We present an analytic kinetic model available for all particle-beam-induced atomic plasmas, without any restriction on the distribution of electronic levels. The method is an iteration of the already known solution available only for the distribution of atomic levels as in the rare gases. We recall a universal atomic kinetic model which, independently of its applications to the study of efficient laser systems, might be a first step in the analytic investigation of molecular problems. Then, the iteration is systematically applied to all possible atomic structures whose number is increased by the non-local character of inelastic processes. We deduce a general analytic representation of the 'tail' of the electron distribution function as a ratio between non-local source terms and a combination of inelastic cross sections, from which we exhibit a physical interpretation and essential scaling laws. The theory is applied to sodium which is an important element in the research of efficient laser systems. (author)

  5. Interaction and dynamics of add-atoms with 2-dimensional structures

    CERN Multimedia

    The interaction and dynamics of add-atoms with graphene, graphene-derivate structures and, later, MoSi$_2$, two-dimensional – single and few – atomic layers will be studied with the Perturbed Angular Correlation – PAC – technique. Graphene is also envisaged as new platform for growing semiconductor nanostructure devices, such as quantum dots and as a particularly powerful catalyst. Understanding nucleation of nanostructures and clusters on graphene and related phases in wet conditions as they are used in chemical methods in research and industry require complementary studies. These systems will therefore be studied systematically using radioactive probe atoms attaching via a transfer media (e.g., water in catalysis process) or being deposited with soft-landing techniques under vacuum and UHV conditions, as put in place at the ASPIC setup at ISOLDE. The hyperfine fields obtained under different environments are expected to reveal basic information on the rich atomic and physical mechanisms associated w...

  6. Probing the atomic structure of metallic nanoclusters with the tip of a scanning tunneling microscope.

    Science.gov (United States)

    Schouteden, Koen; Lauwaet, Koen; Janssens, Ewald; Barcaro, Giovanni; Fortunelli, Alessandro; Van Haesendonck, Chris; Lievens, Peter

    2014-02-21

    Preformed Co clusters with an average diameter of 2.5 nm are produced in the gas phase and are deposited under controlled ultra-high vacuum conditions onto a thin insulating NaCl film on Au(111). Relying on a combined experimental and theoretical investigation, we demonstrate visualization of the three-dimensional atomic structure of the Co clusters by high-resolution scanning tunneling microscopy (STM) using a Cl functionalized STM tip that can be obtained on the NaCl surface. More generally, use of a functionalized STM tip may allow for systematic atomic structure determination with STM of nanoparticles that are deposited on metal surfaces.

  7. Structure of ordered polyelectrolyte films from atomic-force microscopy and X-ray reflectivity data

    International Nuclear Information System (INIS)

    Belyaev, V.V.; Tolstikhina, A.L.; Stepina, N.D.; Kayushina, R.L.

    1998-01-01

    The possible application of atomic-force microscopy and X-ray reflectometry methods to structural studies of polyelectrolyte films obtained due to alternating adsorption of oppositely charged polyanion [sodium polysterenesulfonate (PSS)] and polycation [poly(allylamine) hydrochloride (PAA)] layers on solid substrates has been considered. The atomic-force microscopy study has revealed the characteristic features of the surface topography of samples consisting of different numbers of polyelectrolyte layers deposited from solutions characterized by different ionic strength values. It is shown that the shape of the reflectivity curves obtained from thin polyelectrolyte films depends on their surface structure

  8. Breit–Pauli atomic structure calculations for Fe XI

    International Nuclear Information System (INIS)

    Aggarwal, Sunny; Singh, Jagjit; Mohan, Man

    2013-01-01

    Energy levels, oscillator strengths, and transition probabilities are calculated for the lowest-lying 165 energy levels of Fe XI using configuration-interaction wavefunctions. The calculations include all the major correlation effects. Relativistic effects are included in the Breit–Pauli approximation by adding mass-correction, Darwin, and spin–orbit interaction terms to the non-relativistic Hamiltonian. For comparison with the calculated ab initio energy levels, we have also calculated the energy levels by using the fully relativistic multiconfiguration Dirac–Fock method. The calculated results are in close agreement with the National Institute of Standards and Technology compilation and other available results. New results are predicted for many of the levels belonging to the 3s3p 4 3d and 3s3p 3 3d 2 configurations, which are very important in astrophysics, relevant, for example, to the recent observations by the Hinode spacecraft. We expect that our extensive calculations will be useful to experimentalists in identifying the fine structure levels in their future work

  9. Clustering methods for the optimization of atomic cluster structure

    Science.gov (United States)

    Bagattini, Francesco; Schoen, Fabio; Tigli, Luca

    2018-04-01

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

  10. Review of progress in superconducting high-beta structures

    International Nuclear Information System (INIS)

    Sundelin, R.M.

    1992-01-01

    During the past two years, there has been substantial progress in superconducting high-beta cavities in a number of areas. Understanding of the Q-disease, which occurs when a cavity is held for prolonged periods near 100 K, has advanced, and techniques for mitigating this problem have improved. Progress has been made in the use of high peak power processing to suppress field emission. Cell geometries have improved to reduce the ratio of peak surface electric field to accelerating field, and trapped mode behavior has been found to permit use of nine cells for some applications. The operating experience base for cavities installed in accelerators has increased substantially, as has the performance experience base for industrially manufactured cavities, including both solid niobium and sputter-coated copper. Additional applications for superconducting cavities have been identified. Progress has been made toward the design and construction of a Tera-Electron-Volt Superconducting Linear Accelerator (TESLA) test bed. (author). 25 refs., 1 fig

  11. Local atomic structure in tetragonal pure ZrO{sub 2} nanopowders

    Energy Technology Data Exchange (ETDEWEB)

    Acuna, Leandro M.; Lamas, Diego G.; Fuentes, Rodolfo O.; Fabregas, Ismael O. [CITEFA-CONICET, Villa Martelli, Provincia de Buenos Aires (AR). CINSO (Centro de Investigaciones en Solidos); Fantini, Marcia C.A.; Craievich, Aldo F. [Universidade de Sao Paulo (Brazil). Inst. de Fisica; Prado, Rogerio J. [Universidade Federal de Mato Grosso (UFMT), Cuiaba (Brazil). Inst. de Fisica

    2010-04-15

    The local atomic structures around the Zr atom of pure (undoped) ZrO{sub 2} nanopowders with different average crystallite sizes, ranging from 7 to 40 nm, have been investigated. The nanopowders were synthesized by different wetchemical routes, but all exhibit the high-temperature tetragonal phase stabilized at room temperature, as established by synchrotron radiation X-ray diffraction. The extended X-ray absorption fine structure (EXAFS) technique was applied to analyze the local structure around the Zr atoms. Several authors have studied this system using the EXAFS technique without obtaining a good agreement between crystallographic and EXAFS data. In this work, it is shown that the local structure of ZrO{sub 2} nanopowders can be described by a model consisting of two oxygen subshells (4+4 atoms) with different Zr-O distances, in agreement with those independently determined by X-ray diffraction. However, the EXAFS study shows that the second oxygen subshell exhibits a Debye-Waller (DW) parameter much higher than that of the first oxygen subshell, a result that cannot be explained by the crystallographic model accepted for the tetragonal phase of zirconia-based materials. However, as proposed by other authors, the difference in the DW parameters between the two oxygen subshells around the Zr atoms can be explained by the existence of oxygen displacements perpendicular to the z direction; these mainly affect the second oxygen subshell because of the directional character of the EXAFS DW parameter, in contradiction to the crystallographic value. It is also established that this model is similar to another model having three oxygen subshells, with a 4+2+2 distribution of atoms, with only one DW parameter for all oxygen subshells. Both models are in good agreement with the crystal structure determined by X-ray diffraction experiments. (orig.)

  12. Atomic disorder and amorphization of B2-structure CoZr by ball milling

    International Nuclear Information System (INIS)

    Zhou, G.F.; Bakker, H.

    1996-01-01

    For a considerable number of intermetallic compounds it has been found that ball milling introduces atomic (chemical) disorder. Disorder due to milling was demonstrated by x-ray diffraction in AlRu, crystallizing in the B2 structure (ordered b.c.c.) by a decrease of the intensity of superlattice reflections relative to fundamental reflections. The same technique was used to investigate disordering by milling in Ni 3 Al, crystallizing in the L1 2 structure (ordered f.c.c.). In both cases the disorder is anti-site disorder of both components, i.e. both atomic species substitute on the wrong sublattices. Besides x-ray diffraction measurements of magnetic properties turned out to be useful in monitoring structural changes due to milling. The change in the superconducting transition temperature, measured by magnetic a.c. susceptibility, was used to demonstrate atomic disordering by milling in Nb 3 Sn and Nb 3 Au. The type of disorder turned out to be anti-site disorder. Such a type of disorder occurs in the same materials also at high temperatures or after irradiation by neutrons. The disordering was accompanied by an increase of the lattice parameter. An increase in high-field magnetization accompanied by a decrease of the lattice parameter during milling was found in B2 CoGa and B2 CoAl. In principle in the completely ordered state both compounds are non-magnetic, because the CO atoms are shielded from one another by Ga and Al atoms, respectively. However, when a Co atom is transferred to the wrong sublattice, it is surrounded by Co atoms as nearest neighbors and bears a magnetic moment. This explains the strong increase of the magnetization due to milling

  13. Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms.

    Science.gov (United States)

    Zhang, Lei; Sob, M; Wu, Zhe; Zhang, Ying; Lu, Guang-Hong

    2014-02-26

    We present a comprehensive study of the relationship between the ferromagnetism and the structural properties of Fe systems from three-dimensional ones to isolated atoms based on the spin-density functional theory. We have found a relation between the magnetic moment and the volume of the Voronoi polyhedron, determining, in most cases, the value of the total magnetic moment as a function of this volume with an average accuracy of ±0.28 μ(B) and of the 3d magnetic moment with an average accuracy of ±0.07 μ(B) when the atomic volume is larger than 22 ų. It is demonstrated that this approach is applicable for many three-dimensional systems, including high-symmetry structures of perfect body-centered cubic (bcc), face-centered cubic (fcc), hexagonal close-packed (hcp), double hexagonal close-packed (dhcp), and simple cubic (sc) crystals, as well as for lower-symmetry ones, for example atoms near a grain boundary (GB) or a surface, around a vacancy or in a linear chain (for low-dimensional cases, we provide a generalized definition of the Voronoi polyhedron). Also, we extend the validity of the Stoner model to low-dimensional structures, such as atomic chains, free-standing monolayers and surfaces, determining the Stoner parameter for these systems. The ratio of the 3d-exchange splitting to the magnetic moment, corresponding to the Stoner parameter, is found to be I(3d) = (0.998 ± 0.006) eV /μ(B) for magnetic moments up to 3.0 μ(B). Further, the 3d exchange splitting changes nearly linearly in the region of higher magnetic moments (3.0-4.0 μ(B)) and the corresponding Stoner exchange parameter equals I(h)(3d) = (0.272 ± 0.006) eV /μ(B). The existence of these two regions reflects the fact that, with increasing Voronoi volume, the 3d bands separate first and, consequently, the 3d magnetic moment increases. When the Voronoi volume is sufficiently large (≥22 ų), the separation of the 3d bands is complete and the magnetic moment reaches a value of 3.0

  14. Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms

    International Nuclear Information System (INIS)

    Zhang, Lei; Šob, M; Wu, Zhe; Zhang, Ying; Lu, Guang-Hong

    2014-01-01

    We present a comprehensive study of the relationship between the ferromagnetism and the structural properties of Fe systems from three-dimensional ones to isolated atoms based on the spin-density functional theory. We have found a relation between the magnetic moment and the volume of the Voronoi polyhedron, determining, in most cases, the value of the total magnetic moment as a function of this volume with an average accuracy of ±0.28 μ B and of the 3d magnetic moment with an average accuracy of ±0.07 μ B when the atomic volume is larger than 22 Å 3 . It is demonstrated that this approach is applicable for many three-dimensional systems, including high-symmetry structures of perfect body-centered cubic (bcc), face-centered cubic (fcc), hexagonal close-packed (hcp), double hexagonal close-packed (dhcp), and simple cubic (sc) crystals, as well as for lower-symmetry ones, for example atoms near a grain boundary (GB) or a surface, around a vacancy or in a linear chain (for low-dimensional cases, we provide a generalized definition of the Voronoi polyhedron). Also, we extend the validity of the Stoner model to low-dimensional structures, such as atomic chains, free-standing monolayers and surfaces, determining the Stoner parameter for these systems. The ratio of the 3d-exchange splitting to the magnetic moment, corresponding to the Stoner parameter, is found to be I 3d = (0.998 ± 0.006) eV /μ B for magnetic moments up to 3.0 μ B . Further, the 3d exchange splitting changes nearly linearly in the region of higher magnetic moments (3.0–4.0 μ B ) and the corresponding Stoner exchange parameter equals I 3d h =(0.272±0.006) eV/μ B . The existence of these two regions reflects the fact that, with increasing Voronoi volume, the 3d bands separate first and, consequently, the 3d magnetic moment increases. When the Voronoi volume is sufficiently large (≥22 Å 3 ), the separation of the 3d bands is complete and the magnetic moment reaches a value of 3.0

  15. Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis

    International Nuclear Information System (INIS)

    Belianinov, Alex; Ganesh, Panchapakesan; Lin, Wenzhi; Jesse, Stephen; Pan, Minghu; Kalinin, Sergei V.; Sales, Brian C.; Sefat, Athena S.

    2014-01-01

    Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe 0.55 Se 0.45 (T c = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe 1−x Se x structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified by their electronic signature and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces

  16. On the effect of atomic structure on the deactivation of catalytic gold nanoparticles

    International Nuclear Information System (INIS)

    Walsh, M J; Gai, P L; Boyes, E D

    2012-01-01

    Here we present atomic scale studies into the nature of both the internal structure and external surfaces of catalytic Au nanoparticles using aberration corrected in-situ electron microscopy. The activity of catalytic nanoparticles is thought to be highly sensitive to the particles' structure, meaning typical local atomic rearrangements are likely to significantly affect the overall performance of the catalyst. As-deposited Au nanoparticles are found to exhibit a variety of morphologies, with many being internally strained or highly stepped at the surface. Upon heating, surface atoms are observed to minimise the particles' surface energy by restructuring towards planar (111) facets, resulting in the removal of low co-ordinated sites thought to be crucial in catalysis by Au nanoparticles. These results suggest the process of surface energy minimisation made possible by heating may lead to a loss of active sites and consequently contribute to the deactivation of the catalyst.

  17. Annual progress report for atomic and nuclear research with accelerators and fusion related atomic physics. Reporting period, October 1, 1974--September 30, 1975

    International Nuclear Information System (INIS)

    1975-10-01

    Topics covered include: laboratory operation and development; atomic collision cross sections in gases; ionization cross sections in thin solid materials; experimental impact-parameter dependent probabilities for k-shell vacancy production by fast heavy-ion projectiles; x-ray spectroscopy with high energy ions; atomic lifetime measurements; polarization studies of ion-induced x rays; theoretical spectra in ion-induced reactions; theoretical atomic cross section calculations; search for heavy-ion resonances; lifetimes of low energy states in 21 Ne; nuclear scattering and reactions; and trace element analysis

  18. Electronic structure of graphene nanoribbons doped with nitrogen atoms: a theoretical insight.

    Science.gov (United States)

    Torres, A E; Fomine, S

    2015-04-28

    The electronic structure of graphene nanoribbons doped with a graphitic type of nitrogen atoms has been studied using B3LYP, B2PLYP and CAS methods. In all but one case the restricted B3LYP solutions were unstable and the CAS calculations provided evidence for the multiconfigurational nature of the ground state with contributions from two dominant configurations. The relative stability of the doped nanoribbons depends mostly on the mutual position of the dopant atoms and notably less on the position of nitrogen atoms within the nanoribbon. N-graphitic doping affects cationic states much more than anionic ones due the participation of the nitrogen atoms in the stabilization of the positive charge, resulting in a drop in ionization energies (IPs) for N-graphitic doped systems. Nitrogen atoms do not participate in the negative charge stabilization of anionic species and, therefore, the doping does not affect the electron affinities (EAs). The unrestricted B3LYP method is the method of choice for the calculation of IPs and EAs. Restricted B3LYP and B2PLYP produces unreliable results for both IPs and EAs while CAS strongly underestimates the electron affinities. This is also true for the reorganization energies where restricted B3LYP produces qualitatively incorrect results. Doping changes the reorganization energy of the nanoribbons; the hole reorganization energy is generally higher than the corresponding electron reorganization energy due to the participation of nitrogen atoms in the stabilization of the positive charge.

  19. Quantitative characterization of the atomic-scale structure of oxyhydroxides in rusts formed on steel surfaces

    International Nuclear Information System (INIS)

    Saito, M.; Suzuki, S.; Kimura, M.; Suzuki, T.; Kihira, H.; Waseda, Y.

    2005-01-01

    Quantitative X-ray structural analysis coupled with anomalous X-ray scattering has been used for characterizing the atomic-scale structure of rust formed on steel surfaces. Samples were prepared from rust layers formed on the surfaces of two commercial steels. X-ray scattered intensity profiles of the two samples showed that the rusts consisted mainly of two types of ferric oxyhydroxide, α-FeOOH and γ-FeOOH. The amounts of these rust components and the realistic atomic arrangements in the components were estimated by fitting both the ordinary and the environmental interference functions with a model structure calculated using the reverse Monte Carlo simulation technique. The two rust components were found to be the network structure formed by FeO 6 octahedral units, the network structure itself deviating from the ideal case. The present results also suggest that the structural analysis method using anomalous X-ray scattering and the reverse Monte Carlo technique is very successful in determining the atomic-scale structure of rusts formed on the steel surfaces

  20. Atomic-scale structure of single-layer MoS2 nanoclusters

    DEFF Research Database (Denmark)

    Helveg, S.; Lauritsen, J. V.; Lægsgaard, E.

    2000-01-01

    We have studied using scanning tunneling microscopy (STM) the atomic-scale realm of molybdenum disulfide (MoS2) nanoclusters, which are of interest as a model system in hydrodesulfurization catalysis. The STM gives the first real space images of the shape and edge structure of single-layer MoS2...

  1. Atomic structure and phason modes of the Sc–Zn icosahedral quasicrystal

    Directory of Open Access Journals (Sweden)

    Tsunetomo Yamada

    2016-07-01

    Full Text Available The detailed atomic structure of the binary icosahedral (i ScZn7.33 quasicrystal has been investigated by means of high-resolution synchrotron single-crystal X-ray diffraction and absolute scale measurements of diffuse scattering. The average atomic structure has been solved using the measured Bragg intensity data based on a six-dimensional model that is isostructural to the i-YbCd5.7 one. The structure is described with a quasiperiodic packing of large Tsai-type rhombic triacontahedron clusters and double Friauf polyhedra (DFP, both resulting from a close-packing of a large (Sc and a small (Zn atom. The difference in chemical composition between i-ScZn7.33 and i-YbCd5.7 was found to lie in the icosahedron shell and the DFP where in i-ScZn7.33 chemical disorder occurs on the large atom sites, which induces a significant distortion to the structure units. The intensity in reciprocal space displays a substantial amount of diffuse scattering with anisotropic distribution, located around the strong Bragg peaks, that can be fully interpreted as resulting from phason fluctuations, with a ratio of the phason elastic constants K2/K1 = −0.53, i.e. close to a threefold instability limit. This induces a relatively large perpendicular (or phason Debye–Waller factor, which explains the vanishing of `high-Qperp' reflections.

  2. Studying the Consistency between and within the Student Mental Models for Atomic Structure

    Science.gov (United States)

    Zarkadis, Nikolaos; Papageorgiou, George; Stamovlasis, Dimitrios

    2017-01-01

    Science education research has revealed a number of student mental models for atomic structure, among which, the one based on Bohr's model seems to be the most dominant. The aim of the current study is to investigate the coherence of these models when students apply them for the explanation of a variety of situations. For this purpose, a set of…

  3. Structural and electronic properties of isovalent boron atoms in GaAs

    Science.gov (United States)

    Krammel, C. M.; Nattermann, L.; Sterzer, E.; Volz, K.; Koenraad, P. M.

    2018-04-01

    Boron containing GaAs, which is grown by metal organic vapour phase epitaxy, is studied at the atomic level by cross-sectional scanning tunneling microscopy (X-STM) and spectroscopy (STS). In topographic X-STM images, three classes of B related features are identified, which are attributed to individual B atoms on substitutional Ga sites down to the second layer below the natural {110} cleavage planes. The X-STM contrast of B atoms below the surface reflects primarily the structural modification of the GaAs matrix by the small B atoms. However, B atoms in the cleavage plane have in contrast to conventional isovalent impurities, such as Al and In, a strong influence on the local electronic structure similar to donors or acceptors. STS measurements show that B in the GaAs {110} surfaces gives rise to a localized state short below the conduction band (CB) edge while in bulk GaAs, the B impurity state is resonant with the CB. The analysis of BxGa1-xAs/GaAs quantum wells reveals a good crystal quality and shows that the incorporation of B atoms in GaAs can be controlled along the [001] growth direction at the atomic level. Surprisingly, the formation of the first and fourth nearest neighbor B pairs, which are oriented along the directions, is strongly suppressed at a B concentration of 1% while the third nearest neighbor B pairs are found more than twice as often than expected for a completely spatially random pattern.

  4. Energy-related atomic and molecular structure and scattering studies: Final report

    International Nuclear Information System (INIS)

    1987-01-01

    The general goals of the DOE research concerned the use of molecular beams techniques in the study of atomic and molecular polarizabilities and the study of the interactions between electrons and highly polar molecules. Both of these goals are directly relevant to the general problem of the role played by long-range forces in atomic and molecular physics. Details related to this motivation can be found in the published literature. Here we will describe in general terms the work performed under DOE sponsorship in the atomic beams laboratory at NYU. Our original intent was to exploit techniques developed at NYU, mainly in the study of simple atomic systems, to the more complex atomic and molecular systems that are related to DOE interests. These included the developing understanding of the structure of molecular systems, particularly of alkali halide molecules, and the study of the interactions of electrons with such molecules. The structure experiments would serve as critical experimental benchmarks for computational techniques on molecular properties, including both molecular wave functions and derivative properties of them, such as vibrational and rotational constants, but in particular of molecular electric dipole polarizabilities. We believe that we have at least to some extent fulfilled these goals. 16 refs., 1 fig

  5. Electronic structure and magnetic properties of substitutional transition-metal atoms in GaN nanotubes

    International Nuclear Information System (INIS)

    Zhang Min; Shi Jun-Jie

    2014-01-01

    The electronic structure and magnetic properties of the transition-metal (TM) atoms (Sc—Zn, Pt and Au) doped zigzag GaN single-walled nanotubes (NTs) are investigated using first-principles spin-polarized density functional calculations. Our results show that the bindings of all TM atoms are stable with the binding energy in the range of 6–16 eV. The Sc- and V-doped GaN NTs exhibit a nonmagnetic behavior. The GaN NTs doped with Ti, Mn, Ni, Cu and Pt are antiferromagnetic. On the contrary, the Cr-, Fe-, Co-, Zn- and Au-doped GaN NTs show the ferromagnetic characteristics. The Mn- and Co-doped GaN NTs induce the largest local moment of 4μ B among these TM atoms. The local magnetic moment is dominated by the contribution from the substitutional TM atom and the N atoms bonded with it. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  6. Asymptotic Structure in the Classically Forbidden Region of the Hooke's Atoms

    International Nuclear Information System (INIS)

    Wang Xuemei

    2013-01-01

    The two-electron Hooke's atom — a quantum mechanical system with two electrons bound in a harmonic potential — is well known for its exact analytical properties at certain oscillator strengths. The Hooke's atoms with more than two electrons offer more scope for valuable practical applications. In this work, we study the asymptotic structure of these Hooke's atoms in the classically forbidden region. The leading-order term of the long-range expression for the KS exchange-correlation potential v xc (r) is shown to be −1/r. The second and third higher order terms are also exactly obtained. Various components of v xc (r) are also studied. It is shown that the leading term of O(1/r) in v xc (r) is due to the pure Pauli correlation, while the leading contribution of the Coulomb correlation is of O(1/r 3 ). Neither of them makes contribution to the term of O(1/r 2 ), which is shown to be solely due to the kinetic correlation effect. Results for the two-electron Hooke's atom were obtained before in the literature. Our results reduce to those of the two-electron Hooke's atom as a special case. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  7. Atomic-scale structure of dislocations revealed by scanning tunneling microscopy and molecular dynamics

    DEFF Research Database (Denmark)

    Christiansen, Jesper; Morgenstern, K.; Schiøtz, Jakob

    2002-01-01

    The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics. Whereas the STM provides atomically resolved information about the surface structure and Burgers vectors of the dislocations, the simulati......The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics. Whereas the STM provides atomically resolved information about the surface structure and Burgers vectors of the dislocations......, the simulations can be used to determine dislocation structure and orientation in the near-surface region. In a similar way, the subsurface structure of other extended defects can be studied. The simulations show dislocations to reorient the partials in the surface region leading to an increased splitting width...

  8. Evolution of local atomic structure during solidification of Al2Au liquid: An ab initio study

    International Nuclear Information System (INIS)

    Xiong, L.H.; Lou, H.B.; Wang, X.D.; Debela, T.T.; Cao, Q.P.; Zhang, D.X.; Wang, S.Y.; Wang, C.Z.; Jiang, J.Z.

    2014-01-01

    The local atomic structure evolution in Al 2 Au alloy during solidification from 2000 K to 400 K was studied by ab initio molecular dynamics simulations and analyzed using the structure factor, pair correlation functions, bond angle distributions, the Honeycutt–Anderson (HA) index and Voronoi tessellation methods. It was found that the icosahedral-like clusters are negligible in the Al 2 Au stable liquid and supercooled liquid states, and the most abundant clusters are those having HA indices of 131 and 120 or Voronoi indices of 〈0, 4, 4, 0〉, 〈0, 3, 6, 0〉 and 〈0, 4, 4, 2〉 with coordination numbers of 8, 9 and 10, respectively. These clusters are similar to the local atomic structures in the CaF 2 -type Al 2 Au crystal, revealing the existence of structure heredity between liquid and crystalline phase in Al 2 Au alloy

  9. Evolution of local atomic structure during solidification of Al2Au liquid: An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Xiong, L H; Lou, H B; Wang, X D; Debela, T T; Cao, Q P; Zhang, D X; Wang, S Y; Wang, C Z; Jiang, J Z

    2014-04-01

    The local atomic structure evolution in Al2Au alloy during solidification from 2000 K to 400 K was studied by ab initio molecular dynamics simulations and analyzed using the structure factor, pair correlation functions, bond angle distributions, the Honeycutt-Anderson (HA) index and Voronoi tessellation methods. It was found that the icosahedral-like clusters are negligible in the Al2Au stable liquid and supercooled liquid states, and the most abundant clusters are those having HA indices of 131 and 120 or Voronoi indices of < 0,4,4,0 >, < 0,3, 6,0 > and < 0,4,4,2 > with coordination numbers of 8, 9 and 10, respectively. These clusters are similar to the local atomic structures in the CaF2-type Al2Au crystal, revealing the existence of structure heredity between liquid and crystalline phase in Al2Au alloy. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  10. Higher order structure of short immunostimulatory oligonucleotides studied by atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Klein, Dionne C.G., E-mail: dionne.c.g.klein@ntnu.no [Department of Physics, Norwegian University of Science and Technology, N-7491, Trondheim (Norway); Department of Cancer Research and Molecular Medicine, Norwegian University of Science and Technology, N-7489, Trondheim (Norway); Latz, Eicke [Department of Cancer Research and Molecular Medicine, Norwegian University of Science and Technology, N-7489, Trondheim (Norway); Division of Infectious Diseases and Immunology, University of Massachusetts Medical School, 364 Plantation Street, Worcester, MA 01605 (United States); Institute of Innate Immunity, University Hospitals, University of Bonn, Sigmund-Freud-Str. 25, 53127 Bonn (Germany); Espevik, Terje [Department of Cancer Research and Molecular Medicine, Norwegian University of Science and Technology, N-7489, Trondheim (Norway); Stokke, Bjorn T. [Department of Physics, Norwegian University of Science and Technology, N-7491, Trondheim (Norway)

    2010-05-15

    Immunostimulatory CpG-DNA activates the innate immune system by binding to Toll-like receptor 9. Structurally different CpG-containing oligonucleotides trigger a different type of immune response while activating the same receptor. We therefore investigated the higher order structure of two different classes of immunostimulatory CpG-DNA. Class A, which contains a partly self-complementary sequence and poly-G ends, forms duplexes and nanoparticles in salt solution, while class B, which does not contain these features and is purely linear, does not form a duplex or nanoparticles. Results obtained here by high-resolution atomic force microscopy of classes A and B CpG-DNA, reflect these differences in secondary structure. Detailed structural analysis of the atomic force microscopy topographs is presented for two different sample preparation methods.

  11. Higher order structure of short immunostimulatory oligonucleotides studied by atomic force microscopy

    International Nuclear Information System (INIS)

    Klein, Dionne C.G.; Latz, Eicke; Espevik, Terje; Stokke, Bjorn T.

    2010-01-01

    Immunostimulatory CpG-DNA activates the innate immune system by binding to Toll-like receptor 9. Structurally different CpG-containing oligonucleotides trigger a different type of immune response while activating the same receptor. We therefore investigated the higher order structure of two different classes of immunostimulatory CpG-DNA. Class A, which contains a partly self-complementary sequence and poly-G ends, forms duplexes and nanoparticles in salt solution, while class B, which does not contain these features and is purely linear, does not form a duplex or nanoparticles. Results obtained here by high-resolution atomic force microscopy of classes A and B CpG-DNA, reflect these differences in secondary structure. Detailed structural analysis of the atomic force microscopy topographs is presented for two different sample preparation methods.

  12. Nuclear structure theory: Technical progress report for period September 1, 1986-August 31, 1987

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1987-08-01

    This report summarizes progress in the following areas of research: (1) quark theory of nuclear matter, including further development of models in one-dimension with analytic solutions, numerical studies, bound properties, inclusion of spin and isospin degrees of freedom, excitation properties and response function; electron scattering, including application of sum rules to deeply inelastic scattering, and of quark models of nuclei; charge exchange in pion-nucleus reactions, including models of isotensor optical potential, optical theorem for double charge exchange, and coupled-channel calculations of single charge exchange; a unified theory of reaction dynamics and nuclear structure for intermediate energies, including diagrammatic formulation and development of appropriate computer programs; weak interactions: a study of the neutrino mass-matrix; bounds for time reversal noninvariance in the nucleon-nucleon interaction, obtained from spectral and strength fluctuations in complex nuclei, and separately from detailed balance in compound nuclear reactions. The relative sensitivities of the two methods are discussed; fluctuation measures for the two-dimensional harmonic oscillator; random matrices and symmetry-breaking in atomic spectra data; saturation effects for spectral measures in many-particle systems; and finally fluctuation-free statistical spectroscopy, applied to state densities and partition functions, including accurate absolute calculations of nuclear level spacings

  13. Atomic and electronic structure transformations of silver nanoparticles under rapid cooling conditions

    OpenAIRE

    Lobato, I.; Rojas, J.; Landauro, C. V.; Torres, J.

    2008-01-01

    The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The interaction of silver atoms is modeled by a tight-binding semiempirical interatomic potential proposed by Cleri and Rosato. The pair correlation functions and the pair analysis technique is applied to reveal the structural transition in the process of solidifica...

  14. Matrix Methods for Solving Hartree-Fock Equations in Atomic Structure Calculations and Line Broadening

    Directory of Open Access Journals (Sweden)

    Thomas Gomez

    2018-04-01

    Full Text Available Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, which are a set of integro-differential equations. The integral part of the Hartree-Fock equations treats electron exchange, but the Hartree-Fock equations are not often treated as an integro-differential equation. The exchange term is often approximated as an inhomogeneous or an effective potential so that the Hartree-Fock equations become a set of ordinary differential equations (which can be solved using the usual shooting methods. Because the Hartree-Fock equations are an iterative-refinement method, the inhomogeneous term relies on the previous guess of the wavefunction. In addition, there are numerical complications associated with solving inhomogeneous differential equations. This work uses matrix methods to solve the Hartree-Fock equations as an integro-differential equation. It is well known that a derivative operator can be expressed as a matrix made of finite-difference coefficients; energy eigenvalues and eigenvectors can be obtained by using linear-algebra packages. The integral (exchange part of the Hartree-Fock equation can be approximated as a sum and written as a matrix. The Hartree-Fock equations can be solved as a matrix that is the sum of the differential and integral matrices. We compare calculations using this method against experiment and standard atomic structure calculations. This matrix method can also be used to solve for free-electron wavefunctions, thus improving how the atoms and free electrons interact. This technique is important for spectral line broadening in two ways: it improves the atomic structure calculations, and it improves the motion of the plasma electrons that collide with the atom.

  15. Nanoscale structure and atomic disorder in the iron-based chalcogenides

    Directory of Open Access Journals (Sweden)

    Naurang Lal Saini

    2013-01-01

    Full Text Available The multiband iron-based superconductors have layered structure with a phase diagram characterized by a complex interplay of charge, spin and lattice excitations, with nanoscale atomic structure playing a key role in their fundamental electronic properties. In this paper, we briefly review nanoscale structure and atomic disorder in iron-based chalcogenide superconductors. We focus on the Fe(Se,S1−xTex (11-type and K0.8Fe1.6Se2 (122-type systems, discussing their local structure obtained by extended x-ray absorption fine structure. Local structure studies on the Fe(Se,S1−xTex system reveal clear nanoscale phase separation characterized by coexisting components of different atomic configurations, similar to the case of random alloys. In fact, the Fe–Se/S and Fe–Te distances in the ternary Fe(Se,S1−xTex are found to be closer to the respective distances in the binary FeSe/FeS and FeTe systems, showing significant divergence of the local structure from the average one. The observed features are characteristic of ternary random alloys, indicating breaking of the local symmetry in these materials. On the other hand, K0.8Fe1.6Se2 is known for phase separation in an iron-vacancy ordered phase and an in-plane compressed lattice phase. The local structure of these 122-type chalcogenides shows that this system is characterized by a large local disorder. Indeed, the experiments suggest a nanoscale glassy phase in K0.8Fe1.6Se2, with the superconductivity being similar to the granular materials. While the 11-type structure has no spacer layer, the 122-type structure contains intercalated atoms unlike the 1111-type REFeAsO (RE = rare earth oxypnictides, having well-defined REO spacer layers. It is clear that the interlayer atomic correlations in these iron-based superconducting structures play an important role in structural stability as well as superconductivity and magnetism.

  16. Micropore Structure Representation of Sandstone in Petroleum Reservoirs Using an Atomic Force Microscope

    International Nuclear Information System (INIS)

    Bai Yong-Qiang; Zhu Xing; Wu Jun-Zheng; Bai Wen-Guang

    2011-01-01

    The pore structure of sandstone in an oil reservoir is investigated using atomic force microscopy (AFM). At nanoscale resolution, AFM images of sandstone show us the fine structure. The real height data of images display the three-dimensional space structure of sandstone effectively. The three-dimensional analysis results show that the AFM images of sandstone have unique characteristics that, like fingerprints, can identify different structural properties of sandstones. The results demonstrate that AFM is an effective method used to represent original sandstone in petroleum reservoirs, and may help geologists to appreciate the sandstone in oil reservoirs fully. (general)

  17. Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation

    International Nuclear Information System (INIS)

    Mizoguchi, Teruyasu

    2011-01-01

    In this review, following two topics are introduced: 1) experimental and theoretical electron energy loss (EEL) near edge structures (ELNES) and X-ray absorption near edge structures (XANES), and 2) atomic and electronic structure analysis of ceramic interface by combing spectroscopy, microscopy, and first principles calculation. In the ELNES/XANES calculation, it is concluded that inclusion of core-hole effect in the calculation is essential. By combining high energy resolution observation and theoretical calculation, detailed analysis of the electronic structure is achieved. In addition, overlap population (OP) diagram is used to interpret the spectrum. In the case of AlN, sharp and intense first peak of N-K edge is found to reflect narrow dispersion of the conduction band bottom. By applying ELNES and the OP diagram to Cu/Al 2 O 3 heterointerface, it is revealed that intensity of prepeak in O-K edge is inverse proportional to interface strength. The relationships between atomic structure and defect energetics at SrTiO 3 grain boundary are also investigated, and reveal that the formation behavior of Ti vacancy is sensitive to the structural distortion. In addition, by using state-of-the-art spectroscopy, microscopy, and first principles calculations, atomic scale visualization of fluorine dopant in LaFeOAs and first principles calculation of HfO 2 phase transformation are demonstrated. (author)

  18. Studying the Atomic Nucleus - A New Era in Nuclear Structure Studies

    International Nuclear Information System (INIS)

    Casten, R. F.

    2011-01-01

    The study of atomic nuclei is part of the fascinating quest to understand the fundamental nature and origins of matter. This field, nuclear structure, is undergoing a revolutionary transformation that is breaking cherished paradigms, opening new vistas of nuclear matter for study, and which has the promise of leading to a new comprehensive understanding. The advent of new facilities for the production and study of exotic nuclei provides access to an entirely new territory of nuclei, and advances in extreme computing are enabling similar advances in the theory of atomic nuclei.

  19. Effect of Ge atoms on crystal structure and optoelectronic properties of hydrogenated Si-Ge films

    Science.gov (United States)

    Li, Tianwei; Zhang, Jianjun; Ma, Ying; Yu, Yunwu; Zhao, Ying

    2017-07-01

    Optoelectronic and structural properties of hydrogenated microcrystalline silicon-germanium (μc-Si1-xGex:H) alloys prepared by radio-frequency plasma-enhanced chemical vapor deposition (RF-PECVD) were investigated. When the Ge atoms were predominantly incorporated in amorphous matrix, the dark and photo-conductivity decreased due to the reduced crystalline volume fraction of the Si atoms (XSi-Si) and the increased Ge dangling bond density. The photosensitivity decreased monotonously with Ge incorporation under higher hydrogen dilution condition, which was attributed to the increase in both crystallization of Ge and the defect density.

  20. Site specific incorporation of heavy atom-containing unnatural amino acids into proteins for structure determination

    Science.gov (United States)

    Xie, Jianming [San Diego, CA; Wang, Lei [San Diego, CA; Wu, Ning [Boston, MA; Schultz, Peter G [La Jolla, CA

    2008-07-15

    Translation systems and other compositions including orthogonal aminoacyl tRNA-synthetases that preferentially charge an orthogonal tRNA with an iodinated or brominated amino acid are provided. Nucleic acids encoding such synthetases are also described, as are methods and kits for producing proteins including heavy atom-containing amino acids, e.g., brominated or iodinated amino acids. Methods of determining the structure of a protein, e.g., a protein into which a heavy atom has been site-specifically incorporated through use of an orthogonal tRNA/aminoacyl tRNA-synthetase pair, are also described.

  1. Rapid increase of near atomic resolution virus capsid structures determined by cryo-electron microscopy.

    Science.gov (United States)

    Ho, Phuong T; Reddy, Vijay S

    2018-01-01

    The recent technological advances in electron microscopes, detectors, as well as image processing and reconstruction software have brought single particle cryo-electron microscopy (cryo-EM) into prominence for determining structures of bio-molecules at near atomic resolution. This has been particularly true for virus capsids, ribosomes, and other large assemblies, which have been the ideal specimens for structural studies by cryo-EM approaches. An analysis of time series metadata of virus structures on the methods of structure determination, resolution of the structures, and size of the virus particles revealed a rapid increase in the virus structures determined by cryo-EM at near atomic resolution since 2010. In addition, the data highlight the median resolution (∼3.0 Å) and size (∼310.0 Å in diameter) of the virus particles determined by X-ray crystallography while no such limits exist for cryo-EM structures, which have a median diameter of 508 Å. Notably, cryo-EM virus structures in the last four years have a median resolution of 3.9 Å. Taken together with minimal sample requirements, not needing diffraction quality crystals, and being able to achieve similar resolutions of the crystal structures makes cryo-EM the method of choice for current and future virus capsid structure determinations. Copyright © 2017 Elsevier Inc. All rights reserved.

  2. Novel low-dose imaging technique for characterizing atomic structures through scanning transmission electron microscope

    Science.gov (United States)

    Su, Chia-Ping; Syu, Wei-Jhe; Hsiao, Chien-Nan; Lai, Ping-Shan; Chen, Chien-Chun

    2017-08-01

    To investigate dislocations or heterostructures across interfaces is now of great interest to condensed matter and materials scientists. With the advances in aberration-corrected electron optics, the scanning transmission electron microscope has demonstrated its excellent capability of characterizing atomic structures within nanomaterials, and well-resolved atomic-resolution images can be obtained through long-exposure data acquisition. However, the sample drifting, carbon contamination, and radiation damage hinder further analysis, such as deriving three-dimensional (3D) structures from a series of images. In this study, a method for obtaining atomic-resolution images with significantly reduced exposure time was developed, using which an original high-resolution image with approximately one tenth the electron dose can be obtained by combining a fast-scan high-magnification image and a slow-scan low-magnification image. The feasibility of obtaining 3D atomic structures using the proposed approach was demonstrated through multislice simulation. Finally, the feasibility and accuracy of image restoration were experimentally verified. This general method cannot only apply to electron microscopy but also benefit to image radiation-sensitive materials using various light sources.

  3. Atomic structure of a metal-supported two-dimensional germania film

    Science.gov (United States)

    Lewandowski, Adrián Leandro; Schlexer, Philomena; Büchner, Christin; Davis, Earl M.; Burrall, Hannah; Burson, Kristen M.; Schneider, Wolf-Dieter; Heyde, Markus; Pacchioni, Gianfranco; Freund, Hans-Joachim

    2018-03-01

    The growth and microscopic characterization of two-dimensional germania films is presented. Germanium oxide monolayer films were grown on Ru(0001) by physical vapor deposition and subsequent annealing in oxygen. We obtain a comprehensive image of the germania film structure by combining intensity-voltage low-energy electron diffraction (I/V-LEED) and ab initio density functional theory (DFT) analysis with atomic-resolution scanning tunneling microscopy (STM) imaging. For benchmarking purposes, the bare Ru(0001) substrate and the (2 ×2 )3 O covered Ru(0001) were analyzed with I/V-LEED with respect to previous reports. STM topographic images of the germania film reveal a hexagonal network where the oxygen and germanium atom positions appear in different imaging contrasts. For quantitative LEED, the best agreement has been achieved with DFT structures where the germanium atoms are located preferentially on the top and fcc hollow sites of the Ru(0001) substrate. Moreover, in these atomically flat germania films, local site geometries, i.e., tetrahedral building blocks, ring structures, and domain boundaries, have been identified, indicating possible pathways towards two-dimensional amorphous networks.

  4. Influence of the plasma environment on atomic structure using an ion-sphere model

    Science.gov (United States)

    Belkhiri, Madeny; Fontes, Christopher J.; Poirier, Michel

    2015-09-01

    Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for the six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe22 +, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the multiconfiguration Dirac-Fock value of B. Saha and S. Fritzsche [J. Phys. B 40, 259 (2007), 10.1088/0953-4075/40/2/002]. Last, the present model is compared to experimental data in titanium measured on the terawatt Astra facility and provides values for electron temperature and density in agreement with the maria code.

  5. Local atomic and crystal structure rearrangement during the martensitic transformation in Ti50Ni25Cu25 shape memory alloy

    International Nuclear Information System (INIS)

    Menushenkov, Alexey; Grishina, Olga; Shelyakov, Alexander; Yaroslavtsev, Alexander; Zubavichus, Yan; Veligzhanin, Alexey; Bednarcik, Jozef; Chernikov, Roman; Sitnikov, Nikolay

    2014-01-01

    Highlights: • Local crystalline structure of TiNiCu SMA is investigated using EXAFS. • Peculiarities of Ni and Cu local environment are found. • Ti atoms show greater mobility relative to Ni atoms. • Ni local environment change is significant for shape memory effect. -- Abstract: The changes of crystal structure and local crystalline environment of Ti, Ni and Cu atoms in Ti 50 Ni 25 Cu 25 shape memory alloy are investigated using X-ray diffraction and extended X-ray absorption fine structure spectroscopy (EXAFS) in temperature range of martensite transformation. The analysis of the EXAFS-spectra shows that the bonds involving Ni atoms have the highest degree of disorder and the change in the local environment around Ni atoms is significant for the occurrence of the shape memory effect, while Cu atoms occupy the normal positions in the crystallographic structure and have the lowest displacement amplitude leading to the stabilization of both phases

  6. Nuclear structure from radioactive decay. Annual progress report

    International Nuclear Information System (INIS)

    Wood, J.L.

    1982-01-01

    The most exciting development during this year has been the formulation of a unified description of shape coexistence in nuclei. The picture is built on the idea that deformation in nuclei is due to an attractive proton-neutron force acting in the valence shell model space. The excitation of nucleon pairs across closed shells effectively increases the number of valence nucleons, giving rise to a set of coexisting states with larger deformation. The major area of activity is the study of neutron-deficient nuclei around the Z = 82 shell closure, with special emphasis on the levels of the odd-mass Pt, Au, Hg and Tl isotopes. Progress is reported

  7. Structural evidence for the partially oxidized dipyrromethene and dipyrromethanone forms of the cofactor of porphobilinogen deaminase: structures of the Bacillus megaterium enzyme at near-atomic resolution

    International Nuclear Information System (INIS)

    Azim, N.; Deery, E.; Warren, M. J.; Wolfenden, B. A. A.; Erskine, P.; Cooper, J. B.; Coker, A.; Wood, S. P.; Akhtar, M.

    2014-01-01

    The enzyme porphobilinogen deaminase (PBGD; hydroxymethylbilane synthase; EC 2.5.1.61) catalyses a key early step in the biosynthesis of tetrapyrroles in which four molecules of the monopyrrole porphobilinogen are condensed to form a linear tetrapyrrole. Two near-atomic resolution structures of PBGD from B. megaterium are reported that demonstrate the time-dependent accumulation of partially oxidized forms of the cofactor, including one that possesses a tetrahedral C atom in the terminal pyrrole ring. The enzyme porphobilinogen deaminase (PBGD; hydroxymethylbilane synthase; EC 2.5.1.61) catalyses an early step of the tetrapyrrole-biosynthesis pathway in which four molecules of the monopyrrole porphobilinogen are condensed to form a linear tetrapyrrole. The enzyme possesses a dipyrromethane cofactor, which is covalently linked by a thioether bridge to an invariant cysteine residue (Cys241 in the Bacillus megaterium enzyme). The cofactor is extended during the reaction by the sequential addition of the four substrate molecules, which are released as a linear tetrapyrrole product. Expression in Escherichia coli of a His-tagged form of B. megaterium PBGD has permitted the X-ray analysis of the enzyme from this species at high resolution, showing that the cofactor becomes progressively oxidized to the dipyrromethene and dipyrromethanone forms. In previously solved PBGD structures, the oxidized cofactor is in the dipyromethenone form, in which both pyrrole rings are approximately coplanar. In contrast, the oxidized cofactor in the B. megaterium enzyme appears to be in the dipyrromethanone form, in which the C atom at the bridging α-position of the outer pyrrole ring is very clearly in a tetrahedral configuration. It is suggested that the pink colour of the freshly purified protein is owing to the presence of the dipyrromethene form of the cofactor which, in the structure reported here, adopts the same conformation as the fully reduced dipyrromethane form

  8. Atomic structures of a monolayer of AlAs, GaAs, and InAs on Si(111)

    International Nuclear Information System (INIS)

    Lee, Geunjung; Yoon, Younggui

    2010-01-01

    We study atomic structures of a monolayer of AlAs, GaAs, and InAs on a Si(111) substrate from first-principles. The surface with the stacking sequence of ...SiSiMAsSiAs is energetically more stable than the surface with the stacking sequence of ...SiSiSiAsMAs, where M is Al, Ga, or In. The atomic structure of the three top layers of the low-energy surfaces are quite robust, irrespective of M, and the atomic structure of the AlAsSiAs terminated surface and that of the GaAsSiAs terminated surface are very similar. For the high-energy AsMAs terminated surfaces, the broken local tetrahedral symmetry plays an important role in the atomic structures. The calculated atomic structures of InAs on the Si(111) substrate depart most from the structure of crystalline Si.

  9. Structural dynamics and activity of nanocatalysts inside fuel cells by in operando atomic pair distribution studies.

    Science.gov (United States)

    Petkov, Valeri; Prasai, Binay; Shan, Shiyao; Ren, Yang; Wu, Jinfang; Cronk, Hannah; Luo, Jin; Zhong, Chuan-Jian

    2016-05-19

    Here we present the results from a study aimed at clarifying the relationship between the atomic structure and activity of nanocatalysts for chemical reactions driving fuel cells, such as the oxygen reduction reaction (ORR). In particular, using in operando high-energy X-ray diffraction (HE-XRD) we tracked the evolution of the atomic structure and activity of noble metal-transition metal (NM-TM) nanocatalysts for ORR as they function at the cathode of a fully operational proton exchange membrane fuel cell (PEMFC). Experimental HE-XRD data were analysed in terms of atomic pair distribution functions (PDFs) and compared to the current output of the PEMFC, which was also recorded during the experiments. The comparison revealed that under actual operating conditions, NM-TM nanocatalysts can undergo structural changes that differ significantly in both length-scale and dynamics and so can suffer losses in their ORR activity that differ significantly in both character and magnitude. Therefore we argue that strategies for reducing ORR activity losses should implement steps for achieving control not only over the length but also over the time-scale of the structural changes of NM-TM NPs that indeed occur during PEMFC operation. Moreover, we demonstrate how such a control can be achieved and thereby the performance of PEMFCs improved considerably. Last but not least, we argue that the unique capabilities of in operando HE-XRD coupled to atomic PDF analysis to characterize active nanocatalysts inside operating fuel cells both in a time-resolved manner and with atomic level resolution, i.e. in 4D, can serve well the ongoing search for nanocatalysts that deliver more with less platinum.

  10. High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15, 1979-February 14, 1980

    International Nuclear Information System (INIS)

    Rack, E.P.

    1980-02-01

    The program consists of six interrelated areas: (1) Reactions of iodine with alkenes and alkynes activated by radiative neutron capture and isomeric transition in low pressure gaseous systems employing additives and rare gas moderators, high pressure, and liquid systems. Special attention was given to the reactivity of excited complex formation and structural effects of electrophilic iodine attack on various pi-bond systems. (2) The gas-to-condensed phase transition in halogen high energy chemistry. Current interest involves the study of caging effects of an ice lattice on recombination reactions involving neutron-irradiated frozen aqueous solutions of halogenated organic and biochemical solutes in order to learn more about kinetic energy effects, halogen size, solute molecule size, steric effects and hydrogen bonding within an ice lattice cage. (3) Systematics of halogen hot atom reactions. The reactions of /sup 80m/Br, 80 Br, /sup 82m/Br + 82 Br, 82 Br, 82 Br, 128 I, 130 I, and /sup 130m/I + 130 I activated by radiative neutron capture or isomeric transition in hydrocarbons and halo-substituted alkanes in low pressure and high pressure gaseous systems employing additives and rare gas moderators are currently being studied. (4) Mathematical and computer simulation studies of caging events within an ice lattice are being investigated. (5) At Brookhaven National Laboratory, cyclotron-produced chlorine and fluorine hot atoms substitution reactions with molecules possessing a single chiral center are under investigation. (6) The applications of high energy techniques and concepts to neutron activation analysis for trace elements and trace molecule determinations in biological systems was continued

  11. Atomic structure of diamond {111} surfaces etched in oxygen water vapor

    International Nuclear Information System (INIS)

    Theije, F.K. de; Reedijk, M.F.; Arsic, J.; Enckevort, W.J.P. van; Vlieg, E.

    2001-01-01

    The atomic structure of the {111} diamond face after oxygen-water-vapor etching is determined using x-ray scattering. We find that a single dangling bond diamond {111} surface model, terminated by a full monolayer of -OH fits our data best. To explain the measurements it is necessary to add an ordered water layer on top of the -OH terminated surface. The vertical contraction of the surface cell and the distance between the oxygen atoms are generally in agreement with model calculations and results on similar systems. The OH termination is likely to be present during etching as well. This model experimentally confirms the atomic-scale mechanism we proposed previously for this etching system

  12. Fine- and hyperfine structure investigations of the even-parity configuration system of the atomic holmium

    Science.gov (United States)

    Stefanska, D.; Ruczkowski, J.; Elantkowska, M.; Furmann, B.

    2018-04-01

    In this work new experimental results concerning the hyperfine structure (hfs) for the even-parity level system of the holmium atom (Ho I) were obtained; additionally, hfs data obtained recently as a by-product in investigations of the odd-parity level system were summarized. In the present work the values of the magnetic dipole and the electric quadrupole hfs constants A and B were determined for 24 even-parity levels, for 14 of them for the first time. On the basis of these results, as well as on available literature data, a parametric study of the fine structure and the hyperfine structure for the even-parity configurations of atomic holmium was performed. A multi-configuration fit of 7 configurations was carried out, taking into account second-order of the perturbation theory. For unknown electronic levels predicted values of the level energies and hfs constants are given, which can facilitate further experimental investigations.

  13. Mechanical instability in non-uniform atomic structure: Application to amorphous metal

    International Nuclear Information System (INIS)

    Umeno, Yoshitaka; Kitamura, Takayuki; Tagawa, Motoki

    2007-01-01

    It is important to reveal the deformation of amorphous metal in the atomistic scale level as materials with non-crystal structure have been attracting attention with their prominent functions. In this paper atomistic simulations of tensile deformation of an amorphous model are conducted and local mechanical instability is analyzed to clarify the deformation mechanism of the amorphous structure. Instability causing sharp stress drop is associated with unstable motion of atoms within local region. The size of the region where the unstable atomic motion occurs corresponds to the magnitude of total stress decrease. At instability with large stress decrease the deformation at the onset of the instability propagates to surrounding region, which gives rise to a hysteresis loop in the stress-strain relation. This manifests the microscopic mechanism of the plasticity of amorphous structure

  14. Local Atomic Structure and Discommensurations in the Charge Density Wave of CeTe{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Kim, H J; Tomic, A T; Tessmer, S H; Billinge, S J.L. [Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824 (United States); Malliakas, C D; Kanatzidis, M G [Department of Chemistry, Michigan State University, East Lansing, Michigan 48824 (United States)

    2006-06-09

    The local structure of CeTe{sub 3} in the incommensurate charge density wave (IC-CDW) state has been obtained using atomic pair distribution function analysis of x-ray diffraction data. Local atomic distortions in the Te nets due to the CDW are larger than observed crystallographically, resulting in distinct short and long Te-Te bonds. Observation of different distortion amplitudes in the local and average structures is explained by the discommensurated nature of the CDW, since the pair distribution function is sensitive to the local displacements within the commensurate regions, whereas the crystallographic result averages over many discommensurated domains. The result is supported by STM data. This is the first quantitative local structural study within the commensurate domains in an IC-CDW system.

  15. Local Atomic Structure and Discommensurations in the Charge Density Wave of CeTe3

    International Nuclear Information System (INIS)

    Kim, H.J.; Tomic, A.T.; Tessmer, S.H.; Billinge, S.J.L.; Malliakas, C.D.; Kanatzidis, M.G.

    2006-01-01

    The local structure of CeTe 3 in the incommensurate charge density wave (IC-CDW) state has been obtained using atomic pair distribution function analysis of x-ray diffraction data. Local atomic distortions in the Te nets due to the CDW are larger than observed crystallographically, resulting in distinct short and long Te-Te bonds. Observation of different distortion amplitudes in the local and average structures is explained by the discommensurated nature of the CDW, since the pair distribution function is sensitive to the local displacements within the commensurate regions, whereas the crystallographic result averages over many discommensurated domains. The result is supported by STM data. This is the first quantitative local structural study within the commensurate domains in an IC-CDW system

  16. Progressive Decrease of Peripapillary Angioflow Vessel Density During Structural and Visual Field Progression in Early Primary Open-angle Glaucoma.

    Science.gov (United States)

    Holló, Gábor

    2017-07-01

    To present a case of early primary open-angle glaucoma in which retinal nerve fiber layer thickness (RNFLT), ganglion cell complex (GCC), and visual field progression were accompanied with significant progression of peripapillary angioflow vessel density (PAFD) measured with optical coherence tomographic angiography. A 68-year-old female patient who was under topical intraocular pressure (IOP) lowering medication for 20 years for ocular hypertension of the right and preperimetric primary open-angle glaucoma of the left eye (with reproducible inferotemporal and superotemporal neuroretinal rim and RNFL loss) was prospectively imaged with the AngioVue OCT for RNFLT, GCC thickness, and PAFD, and investigated with the Octopus Normal G2 visual field test on the same days at 6-month intervals for 18 months, while the IOP of the left eye escaped from control. IOP of the left eye fluctuated between 14 and 30 mm Hg in the study period. RNFLT, GCC thickness, and peripapillary PAFD all decreased significantly (linear regression analysis, P=0.030, 0.040, and 0.020, respectively), and a significant 2.1 dB/y progression was seen for a superior visual field cluster. The RNFLT, peripapillary PAFD, and visual field of the right eye remained normal and unchanged. In our case IOP elevation, glaucomatous visual field conversion, and structural progression were accompanied with significant progressive decrease of peripapillary PAFD. The simultaneous thinning of RNFLT and GCC and decrease of peripapillary PAFD suggest that PAFD may potentially be an additional indicator of early progression in primary open-angle glaucoma.

  17. Experimental study of interactions of highly charged ions with atoms at keV energies. Progress report, February 16, 1993--April 15, 1994

    International Nuclear Information System (INIS)

    Kostroun, V.O.

    1994-01-01

    Experimental study of low energy, highly charged ions with other atomic species requires an advanced ion source such as an electron beam ion source, EBIS or an electron cyclotron ion source, ECRIS. Five years ago we finished the design and construction of the Cornell superconducting solenoid, cryogenic EBIS (CEBIS). Since then, this source has been in continuous operation in a program whose main purpose is the experimental study of interactions of highly charged ions with atoms at keV energies. This progress report for the period February 16, 1993 to April 15, 1994 describes the work accomplished during this time in the form of short abstracts

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

    International Nuclear Information System (INIS)

    Matsuoka, Daisuke; Nakasako, Masayoshi

    2013-01-01

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

  19. Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Addition of Hydrogen Atoms.

    Science.gov (United States)

    Lindquist, Beth A; Takeshita, Tyler Y; Dunning, Thom H

    2016-05-05

    Ozone (O3) and sulfur dioxide (SO2) are valence isoelectronic species, yet their properties and reactivities differ dramatically. In particular, O3 is highly reactive, whereas SO2 is chemically relatively stable. In this paper, we investigate serial addition of hydrogen atoms to both the terminal atoms of O3 and SO2 and to the central atom of these species. It is well-known that the terminal atoms of O3 are much more amenable to bond formation than those of SO2. We show that the differences in the electronic structure of the π systems in the parent triatomic species account for the differences in the addition of hydrogen atoms to the terminal atoms of O3 and SO2. Further, we find that the π system in SO2, which is a recoupled pair bond dyad, facilitates the addition of hydrogen atoms to the sulfur atom, resulting in stable HSO2 and H2SO2 species.

  20. Study of the Adsorption of Atoms and Molecules on Silicon Surfaces: Crystallographics and Electronic Structure

    International Nuclear Information System (INIS)

    Bengio, Silvina

    2003-01-01

    This thesis work has been concerned with adsorption properties of silicon surfaces.The atomic and electronic structure of molecules and atoms adsorbed on Si has been investigated by means of photoemission experiments combined with synchrotron radiation.The quantitative atomic structure determination was held applying the photoelectron diffraction technique.This technique is sensible to the local structure of a reference atomic specie and has elemental and chemical-state specificity.This approach has been applied to three quite different systems with different degrees of complexity, Sb/Si(111) √3x √3R30 0 , H 2 O/Si(100)2x1 and NH 3 /Si(111)7x7.Our results show that Sb which forms a ( √3√3)R30 0 phase produces a bulklike-terminated Si(111)1x1 substrate free of stacking faults.Regarding the atomic structure of its interface, this study strongly favours the T4-site milkstool model over the H3 one.An important aspect regarding the H 2 O/Si(100)(2x1) system was establishing the limits of precision with which one can determine not only the location of the adsorbed hydroxyl (OH) species, but also the extent to which this adsorption modifes the asymmetric dimers of the clean surface to which it is bonded.On the Si(111)(7x7) surface the problem is particularly complex because there are several different potentially active sites for NH3 adsorption and fragmentation.The application of the PhD method, however, has shown that the majority of the N atoms are on so-called 'rest atom' sites when deposited at RT.This is consistent with the N in the NH2 chemical state.This investigation represents the first quantitative structural study of any molecular adsorbate on the complex Si(111)(7x7) surface.This atomic structures determination shows the PhD is a powerful tool for the atomic structure determination.The molecular systems interacting with the active sites of the substrate fragments producing a short-range order surface.This long-range disorder is produced by the

  1. Atom exchange between aqueous Fe(II) and structural Fe in clay minerals.

    Science.gov (United States)

    Neumann, Anke; Wu, Lingling; Li, Weiqiang; Beard, Brian L; Johnson, Clark M; Rosso, Kevin M; Frierdich, Andrew J; Scherer, Michelle M

    2015-03-03

    Due to their stability toward reductive dissolution, Fe-bearing clay minerals are viewed as a renewable source of Fe redox activity in diverse environments. Recent findings of interfacial electron transfer between aqueous Fe(II) and structural Fe in clay minerals and electron conduction in octahedral sheets of nontronite, however, raise the question whether Fe interaction with clay minerals is more dynamic than previously thought. Here, we use an enriched isotope tracer approach to simultaneously trace Fe atom movement from the aqueous phase to the solid ((57)Fe) and from the solid into the aqueous phase ((56)Fe). Over 6 months, we observed a significant decrease in aqueous (57)Fe isotope fraction, with a fast initial decrease which slowed after 3 days and stabilized after about 50 days. For the aqueous (56)Fe isotope fraction, we observed a similar but opposite trend, indicating that Fe atom movement had occurred in both directions: from the aqueous phase into the solid and from the solid into aqueous phase. We calculated that 5-20% of structural Fe in clay minerals NAu-1, NAu-2, and SWa-1 exchanged with aqueous Fe(II), which significantly exceeds the Fe atom layer exposed directly to solution. Calculations based on electron-hopping rates in nontronite suggest that the bulk conduction mechanism previously demonstrated for hematite1 and suggested as an explanation for the significant Fe atom exchange observed in goethite2 may be a plausible mechanism for Fe atom exchange in Fe-bearing clay minerals. Our finding of 5-20% Fe atom exchange in clay minerals indicates that we need to rethink how Fe mobility affects the macroscopic properties of Fe-bearing phyllosilicates and its role in Fe biogeochemical cycling, as well as its use in a variety of engineered applications, such as landfill liners and nuclear repositories.

  2. Recent Progress in Heliogyro Solar Sail Structural Dynamics

    Science.gov (United States)

    Wilkie, William K.; Warren, Jerry E.; Horta, Lucas G.; Juang, Jer-Nan; Gibbs, Samuel C.; Dowell, E.; Guerrant, Daniel; Lawrence Dale

    2014-01-01

    Results from recent National Aeronautics and Space Administration (NASA) research on the structural dynamics and control characteristics of heliogyro solar sails are summarized. Specific areas under investigation include coupled nonlinear finite element analysis of heliogyro membrane blade with solar radiation pressure effects, system identification of spinning membrane structures, solarelastic stability analysis of heliogyro solar sails, including stability during blade deployment, and results from small-scale in vacuo dynamics experiments with spinning high-aspect ratio membranes. A low-cost, rideshare payload heliogyro technology demonstration mission concept, used as a mission context for these heliogyro structural dynamics and solarelasticity investigations, is also described.

  3. Dislocations in AlGaN: Core Structure, Atom Segregation, and Optical Properties.

    Science.gov (United States)

    Massabuau, Fabien C-P; Rhode, Sneha L; Horton, Matthew K; O'Hanlon, Thomas J; Kovács, András; Zielinski, Marcin S; Kappers, Menno J; Dunin-Borkowski, Rafal E; Humphreys, Colin J; Oliver, Rachel A

    2017-08-09

    We conducted a comprehensive investigation of dislocations in Al 0.46 Ga 0.54 N. Using aberration-corrected scanning transmission electron microscopy and energy dispersive X-ray spectroscopy, the atomic structure and atom distribution at the dislocation core have been examined. We report that the core configuration of dislocations in AlGaN is consistent with that of other materials in the III-Nitride system. However, we observed that the dissociation of mixed-type dislocations is impeded by alloying GaN with AlN, which is confirmed by our experimental observation of Ga and Al atom segregation in the tensile and compressive parts of the dislocations, respectively. Investigation of the optical properties of the dislocations shows that the atom segregation at dislocations has no significant effect on the intensity recorded by cathodoluminescence in the vicinity of the dislocations. These results are in contrast with the case of dislocations in In 0.09 Ga 0.91 N where segregation of In and Ga atoms also occurs but results in carrier localization limiting non-radiative recombination at the dislocation. This study therefore sheds light on why InGaN-based devices are generally more resilient to dislocations than their AlGaN-based counterparts.

  4. Fluorescence detection of white-beam X-ray absorption anisotropy: towards element-sensitive projections of local atomic structure

    International Nuclear Information System (INIS)

    Korecki, P.; Tolkiehn, M.; Dąbrowski, K. M.; Novikov, D. V.

    2011-01-01

    A method for a direct measurement of X-ray projections of the atomic structure is described. Projections of the atomic structure around Nb atoms in a LiNbO 3 single crystal were obtained from a white-beam X-ray absorption anisotropy pattern detected using Nb K fluorescence. Projections of the atomic structure around Nb atoms in a LiNbO 3 single crystal were obtained from a white-beam X-ray absorption anisotropy (XAA) pattern detected using Nb K fluorescence. This kind of anisotropy results from the interference of X-rays inside a sample and, owing to the short coherence length of a white beam, is visible only at small angles around interatomic directions. Consequently, the main features of the recorded XAA corresponded to distorted real-space projections of dense-packed atomic planes and atomic rows. A quantitative analysis of XAA was carried out using a wavelet transform and allowed well resolved projections of Nb atoms to be obtained up to distances of 10 Å. The signal of nearest O atoms was detected indirectly by a comparison with model calculations. The measurement of white-beam XAA using characteristic radiation indicates the possibility of obtaining element-sensitive projections of the local atomic structure in more complex samples

  5. Theoretical and experimental investigation of atomic radiative lifetimes and hyperfine structures

    International Nuclear Information System (INIS)

    Joensson, Per.

    1992-01-01

    Atomic radiative lifetimes and hyperfine structures as well as other properties, such as total energy and specific mass shift, have been studied theoretically and experimentally. Computer programs to calculate hyperfine structure constants from non-relativistic multiconfiguration Hartree-Fock (MCHF) and relativistic multi-configuration Dirac-Fock (MCDF) wavefunctions have been written. Using these programs large-scale calculations of hyperfine structures in lithium and sodium have been performed. It is shown, that the MCHF method is able to predict hyperfine structures to an accuracy of a few per mille in lithium, whereas for the more complex hyperfine structures to an accuracy of a few per mille in lithium, whereas for the more complex sodium atom an accuracy of a few per cent is obtainable. For lithium convergence of the total energy, ionization energy, specific mass shift and hyperfine parameters has been studied with the MCHF method. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay curves following VUV excitation, the radiative lifetimes and hyperfine structures of the 7p 2 P states in silver were measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest P states in sodium and silver

  6. On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study

    Science.gov (United States)

    Gruner, S.; Marczinke, J.; Hennet, L.; Hoyer, W.; Cuello, G. J.

    2009-09-01

    The atomic structure of the liquid NiSi and NiSi2 alloys is investigated by means of neutron diffraction experiments with isotopic substitution. From experimental data-sets obtained using four Ni isotopes, partial structure factors and pair correlation functions are obtained by applying a reverse Monte Carlo modelling approach. Both alloys were found to exhibit a strong tendency to hetero-coordination within the first coordination shell. In particular, covalent Si-Si bonds with somewhat greater distances seem to influence the structure of the liquid NiSi alloy.

  7. On the atomic structure of liquid Ni-Si alloys: a neutron diffraction study

    Energy Technology Data Exchange (ETDEWEB)

    Gruner, S; Marczinke, J; Hoyer, W [Institute of Physics, Chemnitz University of Technology, D-09107 Chemnitz (Germany); Hennet, L [CNRS-CEMHTI, University of Orleans, F-45071 Orleans (France); Cuello, G J, E-mail: sascha.gruner@physik.tu-chemnitz.d [Institute Laue-Langevin, PO Box 156, F-38042 Grenoble (France)

    2009-09-23

    The atomic structure of the liquid NiSi and NiSi{sub 2} alloys is investigated by means of neutron diffraction experiments with isotopic substitution. From experimental data-sets obtained using four Ni isotopes, partial structure factors and pair correlation functions are obtained by applying a reverse Monte Carlo modelling approach. Both alloys were found to exhibit a strong tendency to hetero-coordination within the first coordination shell. In particular, covalent Si-Si bonds with somewhat greater distances seem to influence the structure of the liquid NiSi alloy.

  8. Local atomic structure of Zr-Cu and Zr-Cu-Al amorphous alloys investigated by EXAFS method

    International Nuclear Information System (INIS)

    Antonowicz, J.; Pietnoczka, A.; Zalewski, W.; Bacewicz, R.; Stoica, M.; Georgarakis, K.; Yavari, A.R.

    2011-01-01

    Research highlights: → Coordination number, interatomic distances and mean square atomic displacement in Zr-Cu and Zr-Cu-Al glasses. → Icosahedral symmetry in local atomic structure. → Deviation from random mixing behavior resulting from Al addition. - Abstract: We report on extended X-ray absorption fine structure (EXAFS) study of rapidly quenched Zr-Cu and Zr-Cu-Al glassy alloys. The local atomic order around Zr and Cu atoms was investigated. From the EXAFS data fitting the values of coordination number, interatomic distances and mean square atomic displacement were obtained for wide range of compositions. It was found that icosahedral symmetry rather than that of corresponding crystalline analogs dominates in the local atomic structure of Zr-Cu and Zr-Cu-Al amorphous alloys. Judging from bonding preferences we conclude that addition of Al as an alloying element results in considerable deviation from random mixing behavior observed in binary Zr-Cu alloys.

  9. Effect of local atomic and electronic structures on thermoelectric properties of chemically substituted CoSi

    Science.gov (United States)

    Hsu, C. C.; Pao, C. W.; Chen, J. L.; Chen, C. L.; Dong, C. L.; Liu, Y. S.; Lee, J. F.; Chan, T. S.; Chang, C. L.; Kuo, Y. K.; Lue, C. S.

    2014-05-01

    We report the effects of Ge partial substitution for Si on local atomic and electronic structures of thermoelectric materials in binary compound cobalt monosilicides (\\text{CoSi}_{1-x}\\text{Ge}_{x}\\text{:}\\ 0 \\le x \\le 0.15 ). Correlations between local atomic/electronic structure and thermoelectric properties are investigated by means of X-ray absorption spectroscopy. The spectroscopic results indicate that as Ge is partially substituted onto Si sites at x \\le 0.05 , Co in CoSi1-xGex gains a certain amount of charge in its 3d orbitals. Contrarily, upon further replacing Si with Ge at x \\ge 0.05 , the Co 3d orbitals start to lose some of their charge. Notably, thermopower is strongly correlated with charge redistribution in the Co 3d orbital, and the observed charge transfer between Ge and Co is responsible for the variation of Co 3d occupancy number. In addition to Seebeck coefficient, which can be modified by tailoring the Co 3d states, local lattice disorder may also be beneficial in enhancing the thermoelectric properties. Extended X-ray absorption fine structure spectrum results further demonstrate that the lattice phonons can be enhanced by Ge doping, which results in the formation of the disordered Co-Co pair. Improvements in the thermoelectric properties are interpreted based on the variation of local atomic and electronic structure induced by lattice distortion through chemical substitution.

  10. Electronic structure engineering in silicene via atom substitution and a new two-dimensional Dirac structure Si3C

    Science.gov (United States)

    Yin, Na; Dai, Ying; Wei, Wei; Huang, Baibiao

    2018-04-01

    A lot of efforts have been made towards the band gap opening in two-dimensional silicene, the silicon version of graphene. In the present work, the electronic structures of single atom doped (B, N, Al and P) and codoped (B/N and Al/P) silicene monolayers are systematically examined on the base of density functional electronic calculations. Our results demonstrate that single atom doping can realize electron or hole doping in the silicene; while codoping, due to the syergistic effects, results in finite band gap in silicene at the Dirac point without significantly degrading the electronic properties. In addition, the characteristic of band gap shows dependence on the doping concentration. Importantly, we predict a new two-dimensional Dirac structure, the graphene-like Si3C, which also shows linear band dispersion relation around the Fermi level. Our results demonstrates an important perspective to engineer the electronic and optical properties of silicene.

  11. Molecular dynamics simulation of chemical sputtering of hydrogen atom on layer structured graphite

    International Nuclear Information System (INIS)

    Ito, A.; Wang, Y.; Irle, S.; Morokuma, K.; Nakamura, H.

    2008-10-01

    Chemical sputtering of hydrogen atom on graphite was simulated using molecular dynamics. Especially, the layer structure of the graphite was maintained by interlayer intermolecular interaction. Three kinds of graphite surfaces, flat (0 0 0 1) surface, armchair (1 1 2-bar 0) surface and zigzag (1 0 1-bar 0) surface, are dealt with as targets of hydrogen atom bombardment. In the case of the flat surface, graphene layers were peeled off one by one and yielded molecules had chain structures. On the other hand, C 2 H 2 and H 2 are dominant yielded molecules on the armchair and zigzag surfaces, respectively. In addition, the interaction of a single hydrogen isotope on a single graphene is investigated. Adsorption, reflection and penetration rates are obtained as functions of incident energy and explain hydrogen retention on layered graphite. (author)

  12. Microtraps for neutral atoms using superconducting structures in the critical state

    International Nuclear Information System (INIS)

    Emmert, A.; Brune, M.; Raimond, J.-M.; Nogues, G.; Lupascu, A.; Haroche, S.

    2009-01-01

    Recently demonstrated superconducting atom chips provide a platform for trapping atoms and coupling them to solid-state quantum systems. Controlling these devices requires a full understanding of the supercurrent distribution in the trapping structures. For type-II superconductors, this distribution is hysteretic in the critical state due to the partial penetration of the magnetic field in the thin superconducting film through pinned vortices. We report here an experimental observation of this memory effect. Our results are in good agreement with the predictions of the Bean model of the critical state without adjustable parameters. The memory effect allows to write and store permanent currents in micron-sized superconducting structures and paves the way toward engineered trapping potentials.

  13. Structures of adsorbed CO on atomically smooth and on stepped sngle crystal surfaces

    International Nuclear Information System (INIS)

    Madey, T.E.; Houston, J.E.

    1980-01-01

    The structures of molecular CO adsorbed on atomically smooth surfaces and on surfaces containing monatomic steps have been studied using the electron stimulated desorption ion angular distribution (ESDIAD) method. For CO adsorbed on the close packed Ru(001) and W(110) surfaces, the dominant bonding mode is via the carbon atom, with the CO molecular axis perpendicular to the plane of the surface. For CO on atomicaly rough Pd(210), and for CO adsorbed at step sites on four different surfaces vicinal to W(110), the axis of the molecule is tilted or inclined away from the normal to the surface. The ESDIAD method, in which ion desorption angles are related to surface bond angles, provides a direct determination of the structures of adsorbed molecules and molecular complexes on surfaces

  14. Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion

    International Nuclear Information System (INIS)

    Lin, Lin; Yang, Chao; Chen, Mohan; He, Lixin

    2013-01-01

    We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn–Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating the charge density, the total energy, the Helmholtz free energy and the atomic forces (including both the Hellmann–Feynman force and the Pulay force) without using the eigenvalues and eigenvectors of the Kohn–Sham Hamiltonian. We also show how to update the chemical potential without using Kohn–Sham eigenvalues. The advantage of using PEXSI is that it has a computational complexity much lower than that associated with the matrix diagonalization procedure. We demonstrate the performance gain by comparing the timing of PEXSI with that of diagonalization on insulating and metallic nanotubes. For these quasi-1D systems, the complexity of PEXSI is linear with respect to the number of atoms. This linear scaling can be observed in our computational experiments when the number of atoms in a nanotube is larger than a few hundreds. Both the wall clock time and the memory requirement of PEXSI are modest. This even makes it possible to perform Kohn–Sham DFT calculations for 10 000-atom nanotubes with a sequential implementation of the selected inversion algorithm. We also perform an accurate geometry optimization calculation on a truncated (8, 0) boron nitride nanotube system containing 1024 atoms. Numerical results indicate that the use of PEXSI does not lead to loss of the accuracy required in a practical DFT calculation. (paper)

  15. A robust and general Schrödinger and Dirac solver for atomic structure calculations

    Czech Academy of Sciences Publication Activity Database

    Čertík, O.; Pask, J.E.; Vackář, Jiří

    2013-01-01

    Roč. 184, č. 7 (2013), s. 1777-1791 ISSN 0010-4655 R&D Projects: GA MŠk(CZ) LC06040; GA ČR GA101/09/1630 Institutional support: RVO:68378271 Keywords : atom * electronic structure * Dirac equation * density-functional theory Subject RIV: BE - Theoretical Physics Impact factor: 2.407, year: 2013 http://www.sciencedirect.com/science/article/pii/S0010465513000714

  16. Understanding the proton radius puzzle: Nuclear structure effects in light muonic atoms

    Directory of Open Access Journals (Sweden)

    Ji Chen

    2016-01-01

    Full Text Available We present calculations of nuclear structure effects to the Lamb shift in light muonic atoms. We adopt a modern ab-initio approach by combining state-of-the-art nuclear potentials with the hyperspherical harmonics method. Our calculations are instrumental to the determination of nuclear charge radii in the Lamb shift measurements, which will shed light on the proton radius puzzle.

  17. Higher order Stark effect and transition probabilities on hyperfine structure components of hydrogen like atoms

    Energy Technology Data Exchange (ETDEWEB)

    Pal' chikov, V.G. [National Research Institute for Physical-Technical and Radiotechnical Measurements - VNIIFTRI (Russian Federation)], E-mail: vitpal@mail.ru

    2000-08-15

    A quantum-electrodynamical (QED) perturbation theory is developed for hydrogen and hydrogen-like atomic systems with interaction between bound electrons and radiative field being treated as the perturbation. The dependence of the perturbed energy of levels on hyperfine structure (hfs) effects and on the higher-order Stark effect is investigated. Numerical results have been obtained for the transition probability between the hfs components of hydrogen-like bismuth.

  18. Nuclear structure from radioactive decay: Annual progress report

    International Nuclear Information System (INIS)

    Wood, J.L.

    1988-01-01

    The primary focus this year has been the continuing studies of intruder states and shape coexistence in the neutron-deficient Z /approximately/ 82 region. Most notably, an extensive region of odd-mass nuclei is emerging within which low-lying low-energy electric monopole (EO) transitions occur. This is a completely new nuclear structure phenomenon. The empirical results are based on on-line decay scheme spectroscopy of mass-separated isotopes at UNISOR. In particular, many transition multipolarities are determined from conversion electron subshell ratios observed in γ-gated electron coincidence spectra. This is a completely new nuclear spectroscopic technique. To cite a specific example: our studies of the 185 Au → 185 Pt decay scheme reveal at least 11 transitions with EO components. This is unprecedented in nuclear structure. The role of EO transitions is being pursued in the larger framework of a signature of shape coexistence in nuclei

  19. Precision measurement with atom interferometry

    International Nuclear Information System (INIS)

    Wang Jin

    2015-01-01

    Development of atom interferometry and its application in precision measurement are reviewed in this paper. The principle, features and the implementation of atom interferometers are introduced, the recent progress of precision measurement with atom interferometry, including determination of gravitational constant and fine structure constant, measurement of gravity, gravity gradient and rotation, test of weak equivalence principle, proposal of gravitational wave detection, and measurement of quadratic Zeeman shift are reviewed in detail. Determination of gravitational redshift, new definition of kilogram, and measurement of weak force with atom interferometry are also briefly introduced. (topical review)

  20. Design progress of the ITER vacuum vessel sectors and port structures

    International Nuclear Information System (INIS)

    Utin, Yu.; Ioki, K.; Alekseev, A.; Bachmann, Ch.; Cho, S.; Chuyanov, V.; Jones, L.; Kuzmin, E.; Morimoto, M.; Nakahira, M.; Sannazzaro, G.

    2007-01-01

    Recent progress of the ITER vacuum vessel (VV) design is presented. As the ITER construction phase approaches, the VV design has been improved and developed in more detail with the focus on better performance, improved manufacture and reduced cost. Based on achievements of manufacturing studies, design improvement of the typical VV Sector (no. 1) has been nearly finalized. Design improvement of other sectors is in progress-in particular, of the VV Sectors no. 2 and no. 3 which interface with tangential ports for the neutral beam (NB) injection. For all sectors, the concept for the in-wall shielding has progressed and developed in more detail. The design progress of the VV sectors has been accompanied by the progress of the port structures. In particular, design of the NB ports was advanced with the focus on the beam-facing components to handle the heat input of the neutral beams. Structural analyses have been performed to validate all design improvements

  1. SGO: A fast engine for ab initio atomic structure global optimization by differential evolution

    Science.gov (United States)

    Chen, Zhanghui; Jia, Weile; Jiang, Xiangwei; Li, Shu-Shen; Wang, Lin-Wang

    2017-10-01

    As the high throughout calculations and material genome approaches become more and more popular in material science, the search for optimal ways to predict atomic global minimum structure is a high research priority. This paper presents a fast method for global search of atomic structures at ab initio level. The structures global optimization (SGO) engine consists of a high-efficiency differential evolution algorithm, accelerated local relaxation methods and a plane-wave density functional theory code running on GPU machines. The purpose is to show what can be achieved by combining the superior algorithms at the different levels of the searching scheme. SGO can search the global-minimum configurations of crystals, two-dimensional materials and quantum clusters without prior symmetry restriction in a relatively short time (half or several hours for systems with less than 25 atoms), thus making such a task a routine calculation. Comparisons with other existing methods such as minima hopping and genetic algorithm are provided. One motivation of our study is to investigate the properties of magnetic systems in different phases. The SGO engine is capable of surveying the local minima surrounding the global minimum, which provides the information for the overall energy landscape of a given system. Using this capability we have found several new configurations for testing systems, explored their energy landscape, and demonstrated that the magnetic moment of metal clusters fluctuates strongly in different local minima.

  2. Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy.

    Science.gov (United States)

    Loquet, Antoine; Tolchard, James; Berbon, Melanie; Martinez, Denis; Habenstein, Birgit

    2017-09-17

    Supramolecular protein assemblies play fundamental roles in biological processes ranging from host-pathogen interaction, viral infection to the propagation of neurodegenerative disorders. Such assemblies consist in multiple protein subunits organized in a non-covalent way to form large macromolecular objects that can execute a variety of cellular functions or cause detrimental consequences. Atomic insights into the assembly mechanisms and the functioning of those macromolecular assemblies remain often scarce since their inherent insolubility and non-crystallinity often drastically reduces the quality of the data obtained from most techniques used in structural biology, such as X-ray crystallography and solution Nuclear Magnetic Resonance (NMR). We here present magic-angle spinning solid-state NMR spectroscopy (SSNMR) as a powerful method to investigate structures of macromolecular assemblies at atomic resolution. SSNMR can reveal atomic details on the assembled complex without size and solubility limitations. The protocol presented here describes the essential steps from the production of 13 C/ 15 N isotope-labeled macromolecular protein assemblies to the acquisition of standard SSNMR spectra and their analysis and interpretation. As an example, we show the pipeline of a SSNMR structural analysis of a filamentous protein assembly.

  3. Progress in atomizing high melting intermetallic titanium based alloys by means of a novel plasma melting induction guiding gas atomization facility (PIGA)

    Energy Technology Data Exchange (ETDEWEB)

    Gerling, R.; Schimansky, F.P.; Wagner, R. [GKSS-Forschungszentrum Geesthacht GmbH (Germany). Inst. fuer Werkstofforschung

    1994-12-31

    For the production of intermetallic titanium based alloy powders a novel gas atomization facility has been put into operation: By means of a plasma torch the alloy is melted in a water cooled copper crucible in skull melting technique. To the tap hole of the crucible, a novel transfer system is mounted which forms a thin melt stream and guides it into the gas nozzle. This transfer system consists of a ceramic free induction heated water cooled copper funnel. Gas atomization of {gamma}-TiAl (melting temperature 1400 C) and Ti{sub 5}Si{sub 3} (2130 C) proved the possibility to produce ceramic free pre-alloyed powders with this novel facility. The TiAl powder particles are spherical; about 20 wt.% are smaller than 45 {mu}m. The oxygen and copper pick up during atomization do not exceed 250 and 35 {mu}g/g respectively. The Ti{sub 5}Si{sub 3} powder particles are almost spherical. Only about 10 wt.% are <45 {mu}m whereas the O{sub 2} and Cu contamination is also kept at a very low level (250 and 20 {mu}g/g respectively). (orig.)

  4. Structure of Alzheimer’s disease amyloid precursor protein copper-binding domain at atomic resolution

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Geoffrey Kwai-Wai; Adams, Julian J. [Biota Structural Biology Laboratory, St Vincent’s Institute, 9 Princes Street, Fitzroy, Victoria 3065 (Australia); Cappai, Roberto [Department of Pathology and Centre for Neuroscience, The University of Melbourne, Victoria 3010 (Australia); The Mental Health Research Institute of Victoria, Parkville, Victoria 3052 (Australia); Bio21 Institute, The University of Melbourne, Victoria 3010 (Australia); Parker, Michael W., E-mail: mparker@svi.edu.au [Biota Structural Biology Laboratory, St Vincent’s Institute, 9 Princes Street, Fitzroy, Victoria 3065 (Australia); Bio21 Institute, The University of Melbourne, Victoria 3010 (Australia)

    2007-10-01

    An atomic resolution structure of the copper-binding domain of the Alzheimer’s disease amyloid precursor protein is presented. Amyloid precursor protein (APP) plays a central role in the pathogenesis of Alzheimer’s disease, as its cleavage generates the Aβ peptide that is toxic to cells. APP is able to bind Cu{sup 2+} and reduce it to Cu{sup +} through its copper-binding domain (CuBD). The interaction between Cu{sup 2+} and APP leads to a decrease in Aβ production and to alleviation of the symptoms of the disease in mouse models. Structural studies of CuBD have been undertaken in order to better understand the mechanism behind the process. Here, the crystal structure of CuBD in the metal-free form determined to ultrahigh resolution (0.85 Å) is reported. The structure shows that the copper-binding residues of CuBD are rather rigid but that Met170, which is thought to be the electron source for Cu{sup 2+} reduction, adopts two different side-chain conformations. These observations shed light on the copper-binding and redox mechanisms of CuBD. The structure of CuBD at atomic resolution provides an accurate framework for structure-based design of molecules that will deplete Aβ production.

  5. Clustered atom-replaced structure in single-crystal-like metal oxide

    Science.gov (United States)

    Araki, Takeshi; Hayashi, Mariko; Ishii, Hirotaka; Yokoe, Daisaku; Yoshida, Ryuji; Kato, Takeharu; Nishijima, Gen; Matsumoto, Akiyoshi

    2018-06-01

    By means of metal organic deposition using trifluoroacetates (TFA-MOD), we replaced and localized two or more atoms in a single-crystalline structure having almost perfect orientation. Thus, we created a new functional structure, namely, clustered atom-replaced structure (CARS), having single-crystal-like metal oxide. We replaced metals in the oxide with Sm and Lu and localized them. Energy dispersive x-ray spectroscopy results, where the Sm signal increases with the Lu signal in the single-crystalline structure, confirm evidence of CARS. We also form other CARS with three additional metals, including Pr. The valence number of Pr might change from 3+ to approximately 4+, thereby reducing the Pr–Ba distance. We directly observed the structure by a high-angle annular dark-field image, which provided further evidence of CARS. The key to establishing CARS is an equilibrium chemical reaction and a combination of additional larger and smaller unit cells to matrix cells. We made a new functional metal oxide with CARS and expect to realize CARS in other metal oxide structures in the future by using the above-mentioned process.

  6. Interfacial engineering of two-dimensional nano-structured materials by atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Zhuiykov, Serge, E-mail: serge.zhuiykov@ugent.be [Ghent University Global Campus, Department of Applied Analytical & Physical Chemistry, Faculty of Bioscience Engineering, 119 Songdomunhwa-ro, Yeonsu-Gu, Incheon 406-840 (Korea, Republic of); Kawaguchi, Toshikazu [Global Station for Food, Land and Water Resources, Global Institution for Collaborative Research and Education, Hokkaido University, N10W5 Kita-ku, Sapporo, Hokkaido 060-0810 (Japan); Graduate School of Environmental Science, Hokkaido University, N10W5 Kita-ku, Sapporo, Hokkaido 060-0810 (Japan); Hai, Zhenyin; Karbalaei Akbari, Mohammad; Heynderickx, Philippe M. [Ghent University Global Campus, Department of Applied Analytical & Physical Chemistry, Faculty of Bioscience Engineering, 119 Songdomunhwa-ro, Yeonsu-Gu, Incheon 406-840 (Korea, Republic of)

    2017-01-15

    Highlights: • Advantages of atomic layer deposition technology (ALD) for two-dimensional nano-crystals. • Conformation of ALD technique and chemistry of precursors. • ALD of semiconductor oxide thin films. • Ultra-thin (∼1.47 nm thick) ALD-developed tungsten oxide nano-crystals on large area. - Abstract: Atomic Layer Deposition (ALD) is an enabling technology which provides coating and material features with significant advantages compared to other existing techniques for depositing precise nanometer-thin two-dimensional (2D) nanostructures. It is a cyclic process which relies on sequential self-terminating reactions between gas phase precursor molecules and a solid surface. ALD is especially advantageous when the film quality or thickness is critical, offering ultra-high aspect ratios. ALD provides digital thickness control to the atomic level by depositing film one atomic layer at a time, as well as pinhole-free films even over a very large and complex areas. Digital control extends to sandwiches, hetero-structures, nano-laminates, metal oxides, graded index layers and doping, and it is perfect for conformal coating and challenging 2D electrodes for various functional devices. The technique’s capabilities are presented on the example of ALD-developed ultra-thin 2D tungsten oxide (WO{sub 3}) over the large area of standard 4” Si substrates. The discussed advantages of ALD enable and endorse the employment of this technique for the development of hetero-nanostructure 2D semiconductors with unique properties.

  7. Advanced Kr Atomic Structure and Ionization Kinetics for Pinches on ZR

    Science.gov (United States)

    Dasgupta, Arati; Clark, Robert; Giuliani, John; Ouart, Nick; Davis, Jack; Jones, Brent; Ampleford, Dave; Hansen, Stephanie

    2011-10-01

    High fluence photon sources above 10 keV are a challenge for HED plasmas. This motivates Kr atomic modeling as its K-shell radiation starts at 13 keV. We have developed atomic structure and collisional-radiatve data for the full K-and L-shell and much of the M-shell using the the state-of-the-art Flexible Atomic Code. All relevant atomic collisional and radiative processes that affect ionization balance and are necessary to accurately model the pinch dynamics and the spectroscopic details of the emitted radiation are included in constructing the model. This non-LTE CRE model will be used to generate synthetic spectra for fixed densities and temperatures relevant for Kr gas-puff simulations in ZR. Work supported by DOE/NNSA. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  8. Spin-spin interactions of electrons and also of nucleons create atomic molecular and nuclear structures

    International Nuclear Information System (INIS)

    Kaliambos, L.A.

    2008-01-01

    Fundamental interactions of spinning electrons at an interelectron separation less than 578.8 fm yield attractive electromagnetic forces with S = 0 creating vibrations under a motional emf. They explain the indistinguishability of electrons and give a vibration energy able for calculating the ground-state energies of many-electron atoms without using any perturbative approximation. Such forces create two-electron orbitals able to account for the exclusion principal and the mechanism of covalent bonds. In the outer subshells of atoms the penetrating orbitals interact also as pair-pair systems and deform drastically the probability densities of the quantum mechanical electron clouds. Such a dynamics of deformation removes the degeneracy and leads to the deviation from the shell scheme. However in the interior of atoms the large nuclear charge leads to a spherically symmetric potential with non-interacting pairs for creating shells of degenerate states giving an accurate explanation of the X-ray lines. On the other hand, considerable charge distributions in nucleons as multiples of 2e/3 and - e/3 determined by the magnetic moments, interact for creating the nuclear structure with p-n bonds. Such spin-spin interactions show that the dominant concept of the untisymmetric wave function for fermions is inapplicable not only in the simple p-n, p-p, and n-n systems but also in the LS coupling of atoms in which the electrons interact from different quantum states giving either S = 0 or S = l. (author)

  9. Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms

    Energy Technology Data Exchange (ETDEWEB)

    Thakur, Jyoti [Department of Physics, University College, Kurukshetra University, Kurukshetra 136119, Haryana (India); Kashyap, Manish K., E-mail: manishdft@gmail.com [Department of Physics, Kurukshetra University, Kurukshetra 136119, Haryana (India); Ames Laboratory, U.S. Department of Energy, Iowa State University, Ames, IA 50011-3020 (United States); Taya, Ankur; Rani, Priti [Department of Physics, Kurukshetra University, Kurukshetra 136119, Haryana (India); Saini, Hardev S. [Department of Physics, Guru Jambheshwar University of Science & Technology, Hisar 125001, Haryana (India); Reshak, A.H. [New Technologies – Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia)

    2017-07-01

    Highlights: • V/Nb embedding in graphene containing monovacancies/divacancies is presented. • Spin polarization near/equal to 100% ensures use of studied nanosystems in spin filter devices. • Bandstructures are analyzed to identify shifting of Dirac cone of graphene. - Abstract: The appearance of vacancy defects could produce appropriate magnetic moment in graphene and the sensitivity to absorb atoms/molecules also increases with this. In this direction, a DFT study of embedding V and Nb atom in graphene containing monovacancies (MV) and divacancies (DV) is reported. Complete/almost complete spin polarization is detected for V/Nb embedding. The origin of magnetism has been identified via interaction of 3d-states of embedded atom with C-p states present in the vicinity of embedded site. The band structures have been analyzed to counter the observed semiconducting nature of graphene in minority spin on embedding V/Nb atom. The isosurface analysis also confirms the induced magnetism of present nanosystems. The present results reveal that these nanosystems have the potential for futuristic applications like spintronics and energy resources.

  10. Design and development of high-resolution atomic beam fluorescence spectroscopy facility for isotope shift and hyperfine structure measurements

    International Nuclear Information System (INIS)

    Acharyulu, G.V.S.G.; Sankari, M.; Kiran Kumar, P.V.; Suryanarayana, M.V.

    2012-01-01

    A high-resolution atomic beam fluorescence spectroscopy facility for the determination of isotope shifts and hyperfine structure in atomic species has been designed and developed. A resistively heated graphite tube atomic beam source was designed, tested and integrated into a compact interaction chamber for atomic beam fluorescence experiments. The design of the laser-atom interaction chamber and the source has been modified in a phased manner so as to achieve sub-Doppler resolution. The system has been used to record the hyperfine spectrum of the D2 transitions of Rb and K isotopes. The spectral resolution achieved is ∼ 26 MHz and is adequate to carry out high resolution measurement of isotope shifts and hyperfine structure of various atomic species. The other major advantage of the source is that it requires very small amounts of sample for achieving very good signal to noise ratio. (author)

  11. Surface modelling on heavy atom crystalline compounds: HfO2 and UO2 fluorite structures

    International Nuclear Information System (INIS)

    Evarestov, Robert; Bandura, Andrei; Blokhin, Eugeny

    2009-01-01

    The study of the bulk and surface properties of cubic (fluorite structure) HfO 2 and UO 2 was performed using the hybrid Hartree-Fock density functional theory linear combination of atomic orbitals simulations via the CRYSTAL06 computer code. The Stuttgart small-core pseudopotentials and corresponding basis sets were used for the core-valence interactions. The influence of relativistic effects on the structure and properties of the systems was studied. It was found that surface properties of Mott-Hubbard dielectric UO 2 differ from those found for other metal oxides with the closed-shell configuration of d-electrons

  12. Hyperfine structure investigations for the odd-parity configuration system in atomic holmium

    Science.gov (United States)

    Stefanska, D.; Furmann, B.

    2018-02-01

    In this work new experimental results of the hyperfine structure (hfs) in the holmium atom are reported, concerning the odd-parity level system. Investigations were performed by the method of laser induced fluorescence in a hollow cathode discharge lamp on 97 spectral lines in the visible part of the spectrum. Hyperfine structure constants: magnetic dipole - A and electric quadrupole - B for 40 levels were determined for the first time; for another 21 levels the hfs constants available in the literature were remeasured. Results for the A constants can be viewed as fully reliable; for B constants further possibilities of improving the accuracy are considered.

  13. Effective stopping of relativistic structural heavy ions at collisions with atoms

    International Nuclear Information System (INIS)

    Matveev, V.I.

    2002-01-01

    One develops the unperturbed theory of energy losses at collision of atoms with structural high-charged heavy ions moving with relativistic velocity. One derived a simple formula for efficient braking. The structural ions in terms of this paper are considered to mean partially ionized ions of heavy elements compressing ion nucleus and some bound electrons compensating partially for ion nucleus charge. Account of ion charge magnitude is determined to result in essential increase of efficient braking of ion in contrast to braking of point nucleus of Z* charge [ru

  14. Characterization of Structural and Configurational Properties of DNA by Atomic Force Microscopy.

    Science.gov (United States)

    Meroni, Alice; Lazzaro, Federico; Muzi-Falconi, Marco; Podestà, Alessandro

    2018-01-01

    We describe a method to extract quantitative information on DNA structural and configurational properties from high-resolution topographic maps recorded by atomic force microscopy (AFM). DNA molecules are deposited on mica surfaces from an aqueous solution, carefully dehydrated, and imaged in air in Tapping Mode. Upon extraction of the spatial coordinates of the DNA backbones from AFM images, several parameters characterizing DNA structure and configuration can be calculated. Here, we explain how to obtain the distribution of contour lengths, end-to-end distances, and gyration radii. This modular protocol can be also used to characterize other statistical parameters from AFM topographies.

  15. Chain-Branching Control of the Atomic Structure of Alkanethiol-Based Gold–Sulfur Interfaces

    DEFF Research Database (Denmark)

    Wang, Yun; Chi, Qijin; Zhang, Jingdong

    2011-01-01

    Density functional theory structure calculations at 0 K and simulations at 300 K of observed high-resolution in situ scanning tunneling microscopy (STM) images reveal three different atomic-interface structures for the self-assembled monolayers (SAMs) of three isomeric butanethiols on Au(111......): direct binding to the Au(111) surface without pitting, binding to adatoms above a regular surface with extensive pitting, and binding to adatoms with local surface vacancies and some pitting. Thermal motions are shown to produce some observed STM features, with a very tight energy balance controlling...

  16. Formation of excited hydrogen atoms by charge transfer and dissociation. Progress report No. 11, December 1, 1974--November 1, 1975

    International Nuclear Information System (INIS)

    Thomas, E.W.; Zivitz, M.; Rausch, E.O.; Baird, W.E.; Harris, J.E.

    1975-01-01

    A study of the excited states of atoms backscattered from metal surfaces is presented. Incident ions were H + , H 2 + , and He + at energies of 10 to 30 keV. Preliminary data are presented for a study of the charge state distribution among atoms backscattered from surfaces. Results of a study of light emission from atoms sputtered off targets by 10 to 30 keV Ar + ions as a way to determine surface contamination are presented. Brief studies of radiation damage by 10 to 30 keV H + and He + ions are discussed. 5 figures

  17. Atomic structure of a peptide coated gold nanocluster identified using theoretical and experimental studies

    Science.gov (United States)

    Wang, Hui; Li, Xu; Gao, Liang; Zhai, Jiao; Liu, Ru; Gao, Xueyun; Wang, Dongqi; Zhao, Lina

    2016-06-01

    Peptide coated gold nanoclusters (AuNCs) have a precise molecular formula and atomic structure, which are critical for their unique applications in targeting specific proteins either for protein analysis or drug design. To date, a study of the crystal structure of peptide coated AuNCs is absent primarily due to the difficulty of obtaining their crystalline phases in an experiment. Here we study a typical peptide coated AuNC (Au24Peptide8, Peptide = H2N-CCYKKKKQAGDV-COOH, Anal. Chem., 2015, 87, 2546) to figure out its atomic structure and electronic structure using a theoretical method for the first time. In this work, we identify the explicit configuration of the essential structure of Au24Peptide8, Au24(Cys-Cys)8, using density functional theory (DFT) computations and optical spectroscopic experiments, where Cys denotes cysteine without H bonded to S. As the first multidentate ligand binding AuNC, Au24(Cys-Cys)8 is characterized as a distorted Au13 core with Oh symmetry covered by two Au(Cys-Cys) and three Au3(Cys-Cys)2 staple motifs in its atomic structure. The most stable configuration of Au24(Cys-Cys)8 is confirmed by comparing its UV-vis absorption spectrum from time-dependent density-functional theory (TDDFT) calculations with optical absorption measurements, and these results are consistent with each other. Furthermore, we carry out frontier molecular orbital (FMO) calculations to elucidate that the electronic structure of Au24(Cys-Cys)8 is different from that of Au24(SR)20 as they have a different Au/S ratio, where SR represents alkylthiolate. Importantly, the different ligand coatings, Cys-Cys and SR, in Au24(Cys-Cys)8 and Au24(SR)20 cause the different Au/S ratios in the coated Au24. The reason is that the Au/S ratio is crucial in determining the size of the Au core of the ligand protected AuNC, and the size of the Au core corresponds to a specific electronic structure. By the adjustment of ligand coatings from alkylthiolate to peptide, the Au/S ratio

  18. ZnO: Hydroquinone superlattice structures fabricated by atomic/molecular layer deposition

    International Nuclear Information System (INIS)

    Tynell, Tommi; Karppinen, Maarit

    2014-01-01

    Here we employ atomic layer deposition in combination with molecular layer deposition to deposit crystalline thin films of ZnO interspersed with single layers of hydroquinone in an effort to create hybrid inorganic–organic superlattice structures. The ratio of the ZnO and hydroquinone deposition cycles is varied between 199:1 and 1:1, and the structure of the resultant thin films is verified with X-ray diffraction and reflectivity techniques. Clear evidence of the formation of a superlattice-type structure is observed in the X-ray reflectivity patterns and the presence of organic bonds in the films corresponding to the structure of hydroquinone is confirmed with Fourier transform infrared spectroscopy measurements. We anticipate that hybrid superlattice structures such as the ones described in this work have the potential to be of great importance for future applications where the precise control of different inorganic and organic layers in hybrid superlattice materials is required. - Highlights: • Inorganic–organic superlattices can be made by atomic/molecular layer deposition. • This is demonstrated here for ZnO and hydroquinone (HQ). • The ratio of the ZnO and HQ layers is varied between 199:1 and 14:1. • The resultant thin films are crystalline

  19. ZnO: Hydroquinone superlattice structures fabricated by atomic/molecular layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Tynell, Tommi; Karppinen, Maarit, E-mail: maarit.karppinen@aalto.fi

    2014-01-31

    Here we employ atomic layer deposition in combination with molecular layer deposition to deposit crystalline thin films of ZnO interspersed with single layers of hydroquinone in an effort to create hybrid inorganic–organic superlattice structures. The ratio of the ZnO and hydroquinone deposition cycles is varied between 199:1 and 1:1, and the structure of the resultant thin films is verified with X-ray diffraction and reflectivity techniques. Clear evidence of the formation of a superlattice-type structure is observed in the X-ray reflectivity patterns and the presence of organic bonds in the films corresponding to the structure of hydroquinone is confirmed with Fourier transform infrared spectroscopy measurements. We anticipate that hybrid superlattice structures such as the ones described in this work have the potential to be of great importance for future applications where the precise control of different inorganic and organic layers in hybrid superlattice materials is required. - Highlights: • Inorganic–organic superlattices can be made by atomic/molecular layer deposition. • This is demonstrated here for ZnO and hydroquinone (HQ). • The ratio of the ZnO and HQ layers is varied between 199:1 and 14:1. • The resultant thin films are crystalline.

  20. Non-Markovian decay of a three-level cascade atom in a structured reservoir

    International Nuclear Information System (INIS)

    Dalton, B.J.; Garraway, B.M.

    2003-01-01

    The dynamics of a three-level atom in a cascade (or ladder) configuration with both transitions coupled to a single structured reservoir of quantized electromagnetic field modes is treated using Laplace transform methods applied to the coupled amplitude equations. In this system two-photon excitation of the reservoir occurs, and both sequences for emitting the two photons are allowed and included in the theory. An integral equation is found to govern the complex amplitudes of interest. It is shown that the dynamics of the atomic system is completely determined in terms of reservoir structure functions, which are products of the mode density with the coupling constant squared. This dependence on reservoir structure functions rather than on the mode density or coupling constants alone, shows that it may be possible to extend pseudomode theory to treat multiphoton excitation of a structured reservoir--pseudomodes being introduced in one-one correspondence with the poles of reservoir structure functions in the complex frequency plane. A general numerical method for solving the integral equations based on discretizing frequency space, and applicable to different structured reservoirs such as high-Q cavities and photonic band-gap systems, is presented. An application to a high-Q-cavity case with identical Lorentzian reservoir structure functions is made, and the non-Markovian decay of the excited state shown. A formal solution to the integral equations in terms of right and left eigenfunctions of a non-Hermitian kernel is also given. The dynamics of the cascade atom, with the two transitions coupled to two separate structured reservoirs of quantized electromagnetic field modes, is treated similarly to the single structured reservoir situation. Again the dynamics only depends on reservoir structure functions. As only one sequence of emitting the two photons now occurs, the integral equation for the amplitudes can be solved analytically. The non-Markovian decay of the

  1. Atomic Scale Structure-Chemistry Relationships at Oxide Catalyst Surfaces and Interfaces

    Science.gov (United States)

    McBriarty, Martin E.

    Oxide catalysts are integral to chemical production, fuel refining, and the removal of environmental pollutants. However, the atomic-scale phenomena which lead to the useful reactive properties of catalyst materials are not sufficiently understood. In this work, the tools of surface and interface science and electronic structure theory are applied to investigate the structure and chemical properties of catalytically active particles and ultrathin films supported on oxide single crystals. These studies focus on structure-property relationships in vanadium oxide, tungsten oxide, and mixed V-W oxides on the surfaces of alpha-Al2O3 and alpha-Fe2O 3 (0001)-oriented single crystal substrates, two materials with nearly identical crystal structures but drastically different chemical properties. In situ synchrotron X-ray standing wave (XSW) measurements are sensitive to changes in the atomic-scale geometry of single crystal model catalyst surfaces through chemical reaction cycles, while X-ray photoelectron spectroscopy (XPS) reveals corresponding chemical changes. Experimental results agree with theoretical calculations of surface structures, allowing for detailed electronic structure investigations and predictions of surface chemical phenomena. The surface configurations and oxidation states of V and W are found to depend on the coverage of each, and reversible structural shifts accompany chemical state changes through reduction-oxidation cycles. Substrate-dependent effects suggest how the choice of oxide support material may affect catalytic behavior. Additionally, the structure and chemistry of W deposited on alpha-Fe 2O3 nanopowders is studied using X-ray absorption fine structure (XAFS) measurements in an attempt to bridge single crystal surface studies with real catalysts. These investigations of catalytically active material surfaces can inform the rational design of new catalysts for more efficient and sustainable chemistry.

  2. High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15, 1980-February 14, 1981

    International Nuclear Information System (INIS)

    1981-02-01

    The stereochemistry of high energy 18 F, /sup 34m/Cl, and 76 Br substitution reactions involving enantiomeric molecules in the gas and condensed phase is studied. The gas to condensed state transition in halogen high energy chemistry, involving chlorine, bromine, and iodine activated by the (n,γ) and (I.T.) processes in halomethanes, saturated and unsaturated hydrocarbons is being investigated in more detail. Special attention is given to defining the nature of the enhancement yields in the condensed phase. High energy halogen reactions in liquid and frozen aqueous solutions of organic and biomolecular solutes are studied in an attempt to learn more about these reactions. The applications of high energy chemistry techniques and theory to neutron activation analysis of biological systems are being continued. Special attention is given to developing procedures for trace molecular determinations in biological systems. The applications of hot halogen atoms as indicators of solute-solute interactions in liquid and frozen aqueous solutions of halogenated bases and nucleosides are being developed. Experiments are designed to explain the mechanisms of the radioprotection offered biomolecular solutes trapped within the frozen ice lattice. Reactions of bromine and iodine activated by isomeric transition with halogenated biomolecular solutes in liquid and frozen aqueous solutions are studied. The high energy reactions of iodine with the isomers of pentene have been studied in low pressure gaseous systems employing additives and rare gas moderators and liquid systems. Reactivity of excited complex formation and structural effects of electrophilic iodine attack on the pi-bond systems are studied

  3. High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15, 1980-February 14, 1981

    Energy Technology Data Exchange (ETDEWEB)

    1981-02-01

    The stereochemistry of high energy /sup 18/F, /sup 34m/Cl, and /sup 76/Br substitution reactions involving enantiomeric molecules in the gas and condensed phase is studied. The gas to condensed state transition in halogen high energy chemistry, involving chlorine, bromine, and iodine activated by the (n,..gamma..) and (I.T.) processes in halomethanes, saturated and unsaturated hydrocarbons is being investigated in more detail. Special attention is given to defining the nature of the enhancement yields in the condensed phase. High energy halogen reactions in liquid and frozen aqueous solutions of organic and biomolecular solutes are studied in an attempt to learn more about these reactions. The applications of high energy chemistry techniques and theory to neutron activation analysis of biological systems are being continued. Special attention is given to developing procedures for trace molecular determinations in biological systems. The applications of hot halogen atoms as indicators of solute-solute interactions in liquid and frozen aqueous solutions of halogenated bases and nucleosides are being developed. Experiments are designed to explain the mechanisms of the radioprotection offered biomolecular solutes trapped within the frozen ice lattice. Reactions of bromine and iodine activated by isomeric transition with halogenated biomolecular solutes in liquid and frozen aqueous solutions are studied. The high energy reactions of iodine with the isomers of pentene have been studied in low pressure gaseous systems employing additives and rare gas moderators and liquid systems. Reactivity of excited complex formation and structural effects of electrophilic iodine attack on the pi-bond systems are studied.

  4. Dynamic and structural studies of molecular or atomic systems through the generation of high order harmonics

    International Nuclear Information System (INIS)

    Higuet, J.

    2010-10-01

    High harmonic generation is a well known phenomenon explained by a three step model: because of the high intensity field generated by an ultrashort laser pulse, an atom or a molecule can be tunnel ionized. The ejected electron is then accelerated by the intense electric field, and eventually can recombine on its parent ion, leading to the emission of a XUV photon. Because of the generating process in itself, this light source is a promising candidate to probe the electronic structure of atoms and molecules, with an atto-second/sub-nanometer potential resolution (1 as=10 -18 s). In this work, we have studied the sensitivity of the emitted light (in terms of amplitude, but also phase and polarization) towards the electronic structure of the generating medium. We have first worked on atomic medium, then on molecules (N 2 , CO 2 , O 2 ). Comparing the experimental results with numerical simulations shows the necessity to model finely the generation process and to go beyond commonly used approximations. We have also shown the possibility to perform high harmonic spectroscopy in order to measure dynamics of complex molecules, such as Nitrogen Dioxide (NO 2 ). This technic has obtained complementary results compared to classical spectroscopy and has revealed dynamics of the electronic wave packet along a conical intersection. In this experiment, we have adapted conventional optical spectroscopy technic to the XUV spectral area, which significantly improved the signal over noise ratio. (author)

  5. A real-time all-atom structural search engine for proteins.

    Science.gov (United States)

    Gonzalez, Gabriel; Hannigan, Brett; DeGrado, William F

    2014-07-01

    Protein designers use a wide variety of software tools for de novo design, yet their repertoire still lacks a fast and interactive all-atom search engine. To solve this, we have built the Suns program: a real-time, atomic search engine integrated into the PyMOL molecular visualization system. Users build atomic-level structural search queries within PyMOL and receive a stream of search results aligned to their query within a few seconds. This instant feedback cycle enables a new "designability"-inspired approach to protein design where the designer searches for and interactively incorporates native-like fragments from proven protein structures. We demonstrate the use of Suns to interactively build protein motifs, tertiary interactions, and to identify scaffolds compatible with hot-spot residues. The official web site and installer are located at http://www.degradolab.org/suns/ and the source code is hosted at https://github.com/godotgildor/Suns (PyMOL plugin, BSD license), https://github.com/Gabriel439/suns-cmd (command line client, BSD license), and https://github.com/Gabriel439/suns-search (search engine server, GPLv2 license).

  6. Local electronic and geometric structures of silicon atoms implanted in graphite

    International Nuclear Information System (INIS)

    Baba, Yuji; Sekiguchi, Tetsuhiro; Shimoyama, Iwao

    2002-01-01

    Low-energy Si + ions were implanted in highly oriented pyrolitic graphite (HOPG) up to 1% of surface atomic concentration, and the local electronic and geometric structures around the silicon atoms were in situ investigated by means of the Si K-edge X-ray absorption near-edge structure (XANES) and X-ray photoelectron spectroscopy using linearly polarized synchrotron radiation. The resonance peak appeared at 1839.5 eV in the Si K-edge XANES spectra for Si + -implanted HOPG. This energy is lower than those of the Si 1s→σ * resonance peaks in any other Si-containing materials. The intensity of the resonance peak showed strong polarization dependence, which suggests that the final state orbitals around the implanted Si atoms have π * -like character. It is concluded that the σ-type Si-C bonds produced by the Si + -ion implantation are nearly parallel to the graphite plane, and Si x C phase forms two-dimensionally spread graphite-like layer with sp 2 bonds

  7. Atomic scale imaging of structural changes in solid electrolyte lanthanum lithium niobate upon annealing

    International Nuclear Information System (INIS)

    Hu, Xiaobing; Fisher, Craig A.J.; Kobayashi, Shunsuke; Ikuhara, Yumi H.; Fujiwara, Yasuyuki; Hoshikawa, Keigo; Moriwake, Hiroki; Kohama, Keiichi; Iba, Hideki; Ikuhara, Yuichi

    2017-01-01

    La (1-x)/3 Li x NbO 3 (LLNbO) is a promising electrolyte material for solid-state lithium-ion batteries because it is stable in contact with Li metal and contains a high concentration of intrinsic Li-ion vacancies. One strategy for improving its ionic conductivity and making it more competitive with other solid-state Li-ion electrolytes is to disorder the Li-ion vacancies by appropriate post-synthesis heat treatment, e.g., annealing. In this study, we examine the effects of annealing on single crystals of LLNbO with Li contents x = 0.07 and 0.13 based on simultaneous atomic resolution high angle annular dark field and annular bright field imaging methods using state-of-the-art aberration corrected scanning transmission electron microscopes. It is found that La modulation within A1 layers of the cation-deficient layered perovskite structure becomes more diffuse after annealing. In addition, some La atoms move to A-site positions and O4 window positions in the nominally vacant A2 layer, while O atom columns in this layer become rumpled in the [001] p direction, indicating that the NbO 6 octahedra are more heavily distorted after annealing. The observed crystal structure differences between as-prepared and annealed single crystals explain the drop in Li-ion conductivities of LLNbO single crystals after heat treatment.

  8. Structure and transport at grain boundaries in polycrystalline olivine: An atomic-scale perspective

    Science.gov (United States)

    Mantisi, Boris; Sator, Nicolas; Guillot, Bertrand

    2017-12-01

    Structure and transport properties at grain boundaries in polycrystalline olivine have been investigated at the atomic scale by molecular dynamics simulation (MD) using an empirical ionocovalent interaction potential. On the time scale of the simulation (a few tens of nanoseconds for a system size of ∼650,000 atoms) grain boundaries and grain interior were identified by mapping the atomic displacements along the simulation run. In the investigated temperature range (1300-1700 K) the mean thickness of the grain boundary phase is evaluated between 0.5 and 2 nm, a value which depends on temperature and grain size. The structure of the grain boundary phase is found to be disordered (amorphous-like) and is different from the one exhibited by the supercooled liquid. The self-diffusion coefficients of major elements in the intergranular region range from ∼10-13 to 10-10 m2/s between 1300 and 1700 K (with DSigb Kubo relation expressing the viscosity as function of the stress tensor time correlation function. In spite of a slow convergence of the calculation by MD, the grain boundary viscosity was estimated about ∼105 Pa s at 1500 K, a value in agreement with high-temperature viscoelastic relaxation data. An interesting information gained from MD is that sliding at grain boundaries is essentially controlled by the internal friction between the intergranular phase and the grain edges.

  9. Applications of condensed matter understanding to medical tissues and disease progression: Elemental analysis and structural integrity of tissue scaffolds

    Energy Technology Data Exchange (ETDEWEB)

    Bradley, D.A., E-mail: d.a.bradley@surrey.ac.u [Centre for Nuclear and Radiation Physics, Department of Physics, University of Surrey, Guildford GU2 7XH (United Kingdom); Farquharson, M.J. [Department of Radiography, School of Community and Health Sciences, City University, London (United Kingdom); Gundogdu, O. [Centre for Nuclear and Radiation Physics, Department of Physics, University of Surrey, Guildford GU2 7XH (United Kingdom); Al-Ebraheem, Alia [Department of Radiography, School of Community and Health Sciences, City University, London (United Kingdom); Che Ismail, Elna [Centre for Nuclear and Radiation Physics, Department of Physics, University of Surrey, Guildford GU2 7XH (United Kingdom); Kaabar, W., E-mail: w.kaabar@surrey.ac.u [Centre for Nuclear and Radiation Physics, Department of Physics, University of Surrey, Guildford GU2 7XH (United Kingdom); Bunk, O. [Paul Scherrer Institute, CH-5232 Villigen (Switzerland); Pfeiffer, F. [Paul Scherrer Institute, CH-5232 Villigen (Switzerland); Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne (Switzerland); Falkenberg, G. [Hamburger Synchrotronstrahlungslabor HASYLAB at Deutsches Elektronensynchrotron DESY, Notkestr. 85, D-22603 Hamburg (Germany); Bailey, M. [Surrey Ion Beam Centre, Advanced Technology Institute, University of Surrey, Guildford GU2 7XH (United Kingdom)

    2010-02-15

    The investigations reported herein link tissue structure and elemental presence with issues of environmental health and disease, exemplified by uptake and storage of potentially toxic elements in the body, the osteoarthritic condition and malignancy in the breast and other soft tissues. Focus is placed on application of state-of-the-art ionizing radiation techniques, including, micro-synchrotron X-ray fluorescence (mu-SXRF) and particle-induced X-ray emission/Rutherford backscattering mapping (mu-PIXE/RBS), coherent small-angle X-ray scattering (cSAXS) and X-ray phase-contrast imaging, providing information on elemental make-up, the large-scale organisation of collagen and anatomical features of moderate and low atomic number media. For the particular situations under investigation, use of such facilities is allowing information to be obtained at an unprecedented level of detail, yielding new understanding of the affected tissues and the progression of disease.

  10. Applications of condensed matter understanding to medical tissues and disease progression: Elemental analysis and structural integrity of tissue scaffolds

    International Nuclear Information System (INIS)

    Bradley, D.A.; Farquharson, M.J.; Gundogdu, O.; Al-Ebraheem, Alia; Che Ismail, Elna; Kaabar, W.; Bunk, O.; Pfeiffer, F.; Falkenberg, G.; Bailey, M.

    2010-01-01

    The investigations reported herein link tissue structure and elemental presence with issues of environmental health and disease, exemplified by uptake and storage of potentially toxic elements in the body, the osteoarthritic condition and malignancy in the breast and other soft tissues. Focus is placed on application of state-of-the-art ionizing radiation techniques, including, micro-synchrotron X-ray fluorescence (μ-SXRF) and particle-induced X-ray emission/Rutherford backscattering mapping (μ-PIXE/RBS), coherent small-angle X-ray scattering (cSAXS) and X-ray phase-contrast imaging, providing information on elemental make-up, the large-scale organisation of collagen and anatomical features of moderate and low atomic number media. For the particular situations under investigation, use of such facilities is allowing information to be obtained at an unprecedented level of detail, yielding new understanding of the affected tissues and the progression of disease.

  11. He-atom surface scattering apparatus for studies of crystalline surface dynamics. Progress report, May 1, 1985-April 30, 1986

    International Nuclear Information System (INIS)

    1986-01-01

    The primary goal of this grant is the construction of a state-of-the-art He atom-crystal surface scattering apparatus which will be capable of measuring both elastic and inelastic scattering of He atoms from crystal surfaces of metals, semiconductors and insulators. First, the apparatus will be constructed and characterized, after which a program of studies on the surface dynamics of a variety of crystal surfaces will be started. 6 refs., 2 figs

  12. Atom-by-atom assembly

    International Nuclear Information System (INIS)

    Hla, Saw Wai

    2014-01-01

    Atomic manipulation using a scanning tunneling microscope (STM) tip enables the construction of quantum structures on an atom-by-atom basis, as well as the investigation of the electronic and dynamical properties of individual atoms on a one-atom-at-a-time basis. An STM is not only an instrument that is used to ‘see’ individual atoms by means of imaging, but is also a tool that is used to ‘touch’ and ‘take’ the atoms, or to ‘hear’ their movements. Therefore, the STM can be considered as the ‘eyes’, ‘hands’ and ‘ears’ of the scientists, connecting our macroscopic world to the exciting atomic world. In this article, various STM atom manipulation schemes and their example applications are described. The future directions of atomic level assembly on surfaces using scanning probe tips are also discussed. (review article)

  13. Revealing the correlation between real-space structure and chiral magnetic order at the atomic scale

    Science.gov (United States)

    Hauptmann, Nadine; Dupé, Melanie; Hung, Tzu-Chao; Lemmens, Alexander K.; Wegner, Daniel; Dupé, Bertrand; Khajetoorians, Alexander A.

    2018-03-01

    We image simultaneously the geometric, the electronic, and the magnetic structures of a buckled iron bilayer film that exhibits chiral magnetic order. We achieve this by combining spin-polarized scanning tunneling microscopy and magnetic exchange force microscopy (SPEX) to independently characterize the geometric as well as the electronic and magnetic structures of nonflat surfaces. This new SPEX imaging technique reveals the geometric height corrugation of the reconstruction lines resulting from strong strain relaxation in the bilayer, enabling the decomposition of the real-space from the electronic structure at the atomic level and the correlation with the resultant spin-spiral ground state. By additionally utilizing adatom manipulation, we reveal the chiral magnetic ground state of portions of the unit cell that were not previously imaged with spin-polarized scanning tunneling microscopy alone. Using density functional theory, we investigate the structural and electronic properties of the reconstructed bilayer and identify the favorable stoichiometry regime in agreement with our experimental result.

  14. DFT study of the structures and energetics of 98-atom AuPd clusters.

    Science.gov (United States)

    Bruma, Alina; Ismail, Ramli; Paz-Borbón, L Oliver; Arslan, Haydar; Barcaro, Giovanni; Fortunelli, Alessandro; Li, Z Y; Johnston, Roy L

    2013-01-21

    The energetics, structures and segregation of 98-atom AuPd nanoclusters are investigated using a genetic algorithm global optimization technique with the Gupta empirical potential (comparing three different potential parameterisations) followed by local minimizations using Density Functional Theory (DFT) calculations. A shell optimization program algorithm is employed in order to study the energetics of the highly symmetric Leary Tetrahedron (LT) structure and optimization of the chemical ordering of a number of structural motifs is carried out using the Basin Hopping Monte Carlo approach. Although one of the empirical potentials is found to favour the LT structure, it is shown that Marks Decahedral and mixed FCC-HCP motifs are lowest in energy at the DFT level.

  15. Correlation between morphology, electron band structure, and resistivity of Pb atomic chains on the Si(5 5 3)-Au surface

    International Nuclear Information System (INIS)

    Jałochowski, M; Kwapiński, T; Łukasik, P; Nita, P; Kopciuszyński, M

    2016-01-01

    Structural and electron transport properties of multiple Pb atomic chains fabricated on the Si(5 5 3)-Au surface are investigated using scanning tunneling spectroscopy, reflection high electron energy diffraction, angular resolved photoemission electron spectroscopy and in situ electrical resistance. The study shows that Pb atomic chains growth modulates the electron band structure of pristine Si(5 5 3)-Au surface and hence changes its sheet resistivity. Strong correlation between chains morphology, electron band structure and electron transport properties is found. To explain experimental findings a theoretical tight-binding model of multiple atomic chains interacting on effective substrate is proposed. (paper)

  16. Density functional theory calculations establish the experimental evidence of the DX center atomic structure in CdTe.

    Science.gov (United States)

    Lany, Stephan; Wolf, Herbert; Wichert, Thomas

    2004-06-04

    The In DX center and the DX-like configuration of the Cd host atom in CdTe are investigated using density functional theory. The simultaneous calculation of the atomic structure and the electric field gradient (EFG) allows one to correlate the theoretically predicted structure of the DX center with an experimental observable, namely, the EFG obtained from radioactive 111In/111Cd probe atoms in In doped CdTe. In this way, the experimental identification of the DX center structure is established.

  17. Progress on acoustic techniques for LMFBR structural surveillance

    Energy Technology Data Exchange (ETDEWEB)

    Burton, E J; Bentley, P G; McKnight, J A [RNL, UKAEA, Risley, Warrington, Cheshire (United Kingdom)

    1980-11-01

    Acoustic techniques are being developed to monitor remotely the incipient events of various modes of failure. Topics have been selected from the development programme which are either of special importance or in which significant advances have been made recently. Ultrasonic inspection of stainless steel welds is difficult and one alternative approach which is being explored is to identify manufacturing defects during fabrication by monitoring the welding processes. Preliminary measurements are described of the acoustic events measured during deliberately defective welding tests in the laboratory and some initial analysis using pattern recognition techniques is described. The assessment of structural failures using probability analysis has emphasised the potential value of continuous monitoring during operation and this has led to the investigation into the use of vibrational analysis and acoustic emission as monitoring techniques. Mechanical failure from fatigue may be anticipated from measurement of vibrational modes and experience from PFR and from models have indicated the depth of detailed understanding required to achieve this. In the laboratory a vessel with an artificial defect has been pressurised to failure. Detection of the weak stress wave emissions was possible but difficult and the prospects for on-line monitoring are discussed. Ultrasonic technology for providing images of components immersed in the opaque sodium of LMFBRs is being developed. Images are cormed by the physical scanning of a target using transducers in a pulse-echo mode. Lead zirconate transducers have been developed which can be deployed during reactor shut-down. The first application will be to examine a limited area of the core of PFR. Handling the data from such an experiment involves developing methods for reading and storing the information from such ultrasonic echo. Such techniques have been tested in real time by simulation in a water model. Methods of enhancing the images to be

  18. Determination of Atomic Data Pertinent to the Fusion Energy Program

    International Nuclear Information System (INIS)

    Reader, J.

    2013-01-01

    We summarize progress that has been made on the determination of atomic data pertinent to the fusion energy program. Work is reported on the identification of spectral lines of impurity ions, spectroscopic data assessment and compilations, expansion and upgrade of the NIST atomic databases, collision and spectroscopy experiments with highly charged ions on EBIT, and atomic structure calculations and modeling of plasma spectra

  19. Tailoring atomic structure to control the electronic transport in zigzag graphene nanoribbon

    International Nuclear Information System (INIS)

    Zeng, Hui; Zhao, Jun; Wei, Jianwei; Zeng, Xianliang; Xu, Yang

    2012-01-01

    We have performed ab initio density functional theory calculation to study the electronic transport properties of the tailored zigzag-edged graphene nanoribbon (ZGNR) with particular electronic transport channels. Our results demonstrated that tailoring the atomic structure had significantly influenced the electronic transport of the defective nanostructures, and could lead to the metal-semiconducting transition when sufficient atoms are tailored. The asymmetric I–V characteristics as a result of symmetry breaking have been exhibited, which indicates the route to utilize GNR as a basic component for novel nanoelectronics. -- Highlights: ► M–S transition induced by tailoring nanostructure. ► Asymmetric I–V curve due to symmetry breaking. ► Controllable electron transport by designing nanofiguration.

  20. Tailoring atomic structure to control the electronic transport in zigzag graphene nanoribbon

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Hui [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Zhao, Jun, E-mail: zhaojun@yangtzeu.edu.cn [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Wei, Jianwei [College of Optoelectronic Information, Chongqing University of Technology, Chongqing 400054 (China); Zeng, Xianliang [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Xu, Yang [Department of Information Science and Electronic Engineering, Zhejiang University, Hangzhou, Zhejiang 310027 (China)

    2012-10-01

    We have performed ab initio density functional theory calculation to study the electronic transport properties of the tailored zigzag-edged graphene nanoribbon (ZGNR) with particular electronic transport channels. Our results demonstrated that tailoring the atomic structure had significantly influenced the electronic transport of the defective nanostructures, and could lead to the metal-semiconducting transition when sufficient atoms are tailored. The asymmetric I–V characteristics as a result of symmetry breaking have been exhibited, which indicates the route to utilize GNR as a basic component for novel nanoelectronics. -- Highlights: ► M–S transition induced by tailoring nanostructure. ► Asymmetric I–V curve due to symmetry breaking. ► Controllable electron transport by designing nanofiguration.

  1. Atomic structure of pyramidal defects in GaN:Mg: Influence of annealing

    Energy Technology Data Exchange (ETDEWEB)

    Liliental-Weber, Z.; Tomaszewicz, T.; Zakharov, D.; O' Keefe, M. [Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Hautakangas, S.; Saarinen, K. [Materials Science and Engineering, University of California, Berkeley, Berkeley, CA 94720 (United States); Freitas, J.A.; Henry, R.L. [ESTD-Electronic Materials Branch, Naval Research Laboratory, Washington, D.C. 20375 (United States)

    2006-05-15

    The atomic structure of the characteristic defects (Mg-rich hexagonal pyramids) in p-doped bulk and MOCVD GaN:Mg thin films grown with Ga polarity was determined at atomic resolution by direct reconstruction of the scattered electron wave in a transmission electron microscope. Small cavities were present inside the defects, confirmed also with positron annihilation. The inside walls of the cavities were covered by GaN of reverse polarity compared to the matrix. Annealing of the MOCVD layers lead to slight increase of the defect size and an increase of the room temperature photoluminescence intensity. Positron annihilation confirms presence of vacancy clusters of different sizes triggered by the Mg doping in as-grown samples and decrease of their concentration upon annealing at 900 and 1000 C. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Chiral Asymmetric Structures in Aspartic Acid and Valine Crystals Assessed by Atomic Force Microscopy.

    Science.gov (United States)

    Teschke, Omar; Soares, David Mendez

    2016-03-29

    Structures of crystallized deposits formed by the molecular self-assembly of aspartic acid and valine on silicon substrates were imaged by atomic force microscopy. Images of d- and l-aspartic acid crystal surfaces showing extended molecularly flat sheets or regions separated by single molecule thick steps are presented. Distinct orientation surfaces were imaged, which, combined with the single molecule step size, defines the geometry of the crystal. However, single molecule step growth also reveals the crystal chirality, i.e., growth orientations. The imaged ordered lattice of aspartic acid (asp) and valine (val) mostly revealed periodicities corresponding to bulk terminations, but a previously unreported molecular hexagonal lattice configuration was observed for both l-asp and l-val but not for d-asp or d-val. Atomic force microscopy can then be used to identify the different chiral forms of aspartic acid and valine crystals.

  3. 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....

  4. Wigner’s phase-space function and atomic structure: II. Ground states for closed-shell atoms

    DEFF Research Database (Denmark)

    Springborg, Michael; Dahl, Jens Peder

    1987-01-01

    We present formulas for reduced Wigner phase-space functions for atoms, with an emphasis on the first-order spinless Wigner function. This function can be written as the sum of separate contributions from single orbitals (the natural orbitals). This allows a detailed study of the function. Here we...... display and analyze the function for the closed-shell atoms helium, beryllium, neon, argon, and zinc in the Hartree-Fock approximation. The quantum-mechanical exact results are compared with those obtained with the approximate Thomas-Fermi description of electron densities in phase space....

  5. Atomic-accuracy prediction of protein loop structures through an RNA-inspired Ansatz.

    Directory of Open Access Journals (Sweden)

    Rhiju Das

    Full Text Available Consistently predicting biopolymer structure at atomic resolution from sequence alone remains a difficult problem, even for small sub-segments of large proteins. Such loop prediction challenges, which arise frequently in comparative modeling and protein design, can become intractable as loop lengths exceed 10 residues and if surrounding side-chain conformations are erased. Current approaches, such as the protein local optimization protocol or kinematic inversion closure (KIC Monte Carlo, involve stages that coarse-grain proteins, simplifying modeling but precluding a systematic search of all-atom configurations. This article introduces an alternative modeling strategy based on a 'stepwise ansatz', recently developed for RNA modeling, which posits that any realistic all-atom molecular conformation can be built up by residue-by-residue stepwise enumeration. When harnessed to a dynamic-programming-like recursion in the Rosetta framework, the resulting stepwise assembly (SWA protocol enables enumerative sampling of a 12 residue loop at a significant but achievable cost of thousands of CPU-hours. In a previously established benchmark, SWA recovers crystallographic conformations with sub-Angstrom accuracy for 19 of 20 loops, compared to 14 of 20 by KIC modeling with a comparable expenditure of computational power. Furthermore, SWA gives high accuracy results on an additional set of 15 loops highlighted in the biological literature for their irregularity or unusual length. Successes include cis-Pro touch turns, loops that pass through tunnels of other side-chains, and loops of lengths up to 24 residues. Remaining problem cases are traced to inaccuracies in the Rosetta all-atom energy function. In five additional blind tests, SWA achieves sub-Angstrom accuracy models, including the first such success in a protein/RNA binding interface, the YbxF/kink-turn interaction in the fourth 'RNA-puzzle' competition. These results establish all-atom enumeration as

  6. Adhesion and Atomic Structures of Gold on Ceria Nanostructures:The Role of Surface Structure and Oxidation State of Ceria Supports

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Yuyuan [Northwestern University, Evanston; Wu, Zili [ORNL; Wen, Jianguo [Argonne National Laboratory (ANL); Poeppelmeier, Kenneth R [Northwestern University, Evanston; Marks, Laurence D [Northwestern University, Evanston

    2015-01-01

    Recent advances in heterogeneous catalysis have demonstrated that oxides supports with the same material but different shapes can result in metal catalysts with distinct catalytic properties. The shape-dependent catalysis was not well-understood owing to the lack of direct visualization of the atomic structures at metal-oxide interface. Herein, we utilized aberration-corrected electron microscopy and revealed the atomic structures of gold particles deposited on ceria nanocubes and nanorods with {100} or {111} facets exposed. For the ceria nanocube support, gold nanoparticles have extended atom layers at the metal-support interface. In contrast, regular gold nanoparticles and rafts are present on the ceria nanorod support. After hours of water gas shift reaction, the extended gold atom layers and rafts vanish, which is associated with the decrease of the catalytic activities. By understanding the atomic structures of the support surfaces, metal-support interfaces, and morphologies of the gold particles, a direct structure-property relationship is established.

  7. Nuclear structure of light thallium isotopes as deduced from laser spectroscopy on a fast atom beam

    International Nuclear Information System (INIS)

    Bounds, J.A.

    1985-08-01

    After optimizing the system by experiments on /sup 201,203,205/Tl, the neutron-deficient isotopes 189-193 Tl have been studied using the collinear fast atom beam laser spectroscopy system at UNISOR on-line to the Holifield Heavy Ion Research Facility. A sensitive system for the measurements was developed since the light isotopes were available in mass-separated beams of only 7 x 10 4 to 4 x 10 5 atoms per second. By laser excitation of the 535 nm atomic transitions of atoms in the beam, the 6s 2 7s 2 S/sub 1/2/ and 6s 2 6s 2 P/sub 3/2/ hyperfine structures were measured, as were the isotope shifts of the 535 nm transitions. From these, the magnetic dipole moments, spectroscopic quadrupole moments and isotopic changes in mean-square charge radius were deduced. The magnetic dipole moments are consistent with previous data. The /sup 190,192/Tl isotopes show a considerable difference in quadrupole deformations as well as an anomalous isotope shift with respect to 194 Tl. A large isomer shift in 193 Tl is observed implying a larger deformation in the 9/2 - isomer than in the 1/2 + ground state. The /sup 189,191,193/Tl isomers show increasing deformation away from stability. A deformed shell model calculation indicates that this increase in deformation can account for the dropping of the 9/2 - band in these isotopes while an increase in neutron pairing correlations, having opposite and compensating effects on the rotational moment of inertia, maintains the 9/2 - strong-coupled band structure. 105 refs., 27 figs

  8. Salient design features of secondary containment structure of Narora Atomic Power Project

    International Nuclear Information System (INIS)

    Rahalkar, B.D.

    1975-01-01

    Design of the secondary containment structure for Narora Atomic Power Project is an improvement over the two earlier structures at of Rajasthan and Kalpakkam wherein Candu-type of reactors are involved. The major improvements envisaged are : to limit the leakage through the double containment envelope to 0.1% of volume of the building per day as against 0.1% per hour achieved for earlier stations; to separate heavy water atmosphere from that of light water for effective heavy water recovery; and better man-rem budgetting by limiting inner containment structure upto boiler room floor level and making boiler room area accessible during normal operation for servicing of light water system equipment. Narora Atomic Power Station is located in the Indo-Gangetic alluvial plains in seismically active zone IV. Comprehensive soil investigation, including dynamic properties of soil is required to be undertaken as the foundation level of the containment structure is 17 M below the ground level. The salient results of this investigation relevant to the foundations as well as type of foundation proposed are presented in brief. Double containment concept similar to that adopted for Kalpakkam station is provided for this station also. However, necessary changes in design to withstand large earthquake forces are required to be made. These design problems are discussed in brief. (author)

  9. Atomic Structure of Salutaridine Reductase from the Opium Poppy (Papaver somniferum)

    Energy Technology Data Exchange (ETDEWEB)

    Higashi, Yasuhiro; Kutchan, Toni M.; Smith, Thomas J. (Danforth)

    2011-11-18

    The opium poppy (Papaver somniferum L.) is one of the oldest known medicinal plants. In the biosynthetic pathway for morphine and codeine, salutaridine is reduced to salutaridinol by salutaridine reductase (SalR; EC 1.1.1.248) using NADPH as coenzyme. Here, we report the atomic structure of SalR to a resolution of {approx}1.9 {angstrom} in the presence of NADPH. The core structure is highly homologous to other members of the short chain dehydrogenase/reductase family. The major difference is that the nicotinamide moiety and the substrate-binding pocket are covered by a loop (residues 265-279), on top of which lies a large 'flap'-like domain (residues 105-140). This configuration appears to be a combination of the two common structural themes found in other members of the short chain dehydrogenase/reductase family. Previous modeling studies suggested that substrate inhibition is due to mutually exclusive productive and nonproductive modes of substrate binding in the active site. This model was tested via site-directed mutagenesis, and a number of these mutations abrogated substrate inhibition. However, the atomic structure of SalR shows that these mutated residues are instead distributed over a wide area of the enzyme, and many are not in the active site. To explain how residues distal to the active site might affect catalysis, a model is presented whereby SalR may undergo significant conformational changes during catalytic turnover.

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  11. Atomic structure and formation of CuZrAl bulk metallic glasses and composites

    International Nuclear Information System (INIS)

    Kaban, I.; Jóvári, P.; Escher, B.; Tran, D.T.; Svensson, G.; Webb, M.A.; Regier, T.Z.; Kokotin, V.; Beuneu, B.; Gemming, T.; Eckert, J.

    2015-01-01

    Graphical abstract: Partial radial distribution functions for Cu 47.5 Zr 47.5 Al 5 metallic glass and relevant crystal structures. - Abstract: Cu 47.5 Zr 47.5 Al 5 metallic glass is studied experimentally by high-energy X-ray diffraction, neutron diffraction with isotopic substitution, electron diffraction and X-ray absorption spectroscopy. The atomic structure of the glass is modeled by reverse Monte-Carlo and molecular dynamics simulations. RMC modeling of seven experimental datasets enabled reliable separation of all partial pair distribution functions for Cu 47.5 Zr 47.5 Al 5 metallic glass. A peculiar structural feature of the ternary alloy is formation of the strong Al–Zr bonds, which are supposed to determine its high viscosity and enhanced bulk glass formation. Analysis of the local atomic order in Cu 47.5 Zr 47.5 Al 5 glass and Cu 10 Zr 7 , CuZr 2 and CuZr B2 crystalline structures elucidates their similarities and differences explaining the phase formation sequence by devitrification of the glass.

  12. Distinct atomic structures of the Ni-Nb metallic glasses formed by ion beam mixing

    International Nuclear Information System (INIS)

    Tai, K. P.; Wang, L. T.; Liu, B. X.

    2007-01-01

    Four Ni-Nb metallic glasses are obtained by ion beam mixing and their compositions are measured to be Ni 77 Nb 23 , Ni 55 Nb 45 , Ni 31 Nb 69 , and Ni 15 Nb 85 , respectively, suggesting that a composition range of 23-85 at. % of Nb is favored for metallic glass formation in the Ni-Nb system. Interestingly, diffraction analyses show that the structure of the Nb-based Ni 31 Nb 69 metallic glass is distinctly different from the structure of the Nb-based Ni 15 Nb 85 metallic glass, as the respective amorphous halos are located at 2θ≅38 and 39 deg. To explore an atomic scale description of the Ni-Nb metallic glasses, an n-body Ni-Nb potential is first constructed with an aid of the ab initio calculations and then applied to perform the molecular dynamics simulation. Simulation results determine not only the intrinsic glass forming range of the Ni-Nb system to be within 20-85 at. % of Nb, but also the exact atomic positions in the Ni-Nb metallic glasses. Through a statistical analysis of the determined atomic positions, a new dominant local packing unit is found in the Ni 15 Nb 85 metallic glass, i.e., an icositetrahedron with a coordination number to be around 14, while in Ni 31 Nb 69 metallic glasses, the dominant local packing unit is an icosahedron with a coordination number to be around 12, which has been reported for the other metallic glasses. In fact, with increasing the irradiation dose, the Ni 31 Nb 69 metallic glasses are formed through an intermediate state of face-centered-cubic-solid solution, whereas the Ni 15 Nb 85 metallic glass is through an intermediate state of body-centered-cubic-solid solution, suggesting that the structures of the constituent metals play an important role in governing the structural characteristics of the resultant metallic glasses

  13. Structure of the SH3 domain of human osteoclast-stimulating factor at atomic resolution

    International Nuclear Information System (INIS)

    Chen, Liqing; Wang, Yujun; Wells, David; Toh, Diana; Harold, Hunt; Zhou, Jing; DiGiammarino, Enrico; Meehan, Edward J.

    2006-01-01

    The crystal structure of the SH3 domain of human osteoclast-stimulating factor has been determined and refined to the ultrahigh resolution of 1.07 Å. The structure at atomic resolution provides an accurate framework for structure-based design of its inhibitors. Osteoclast-stimulating factor (OSF) is an intracellular signaling protein, produced by osteoclasts themselves, that enhances osteoclast formation and bone resorption. It is thought to act via an Src-related signaling pathway and contains SH3 and ankyrin-repeat domains which are involved in protein–protein interactions. As part of a structure-based anti-bone-loss drug-design program, the atomic resolution X-ray structure of the recombinant human OSF SH3 domain (hOSF-SH3) has been determined. The domain, residues 12–72, yielded crystals that diffracted to the ultrahigh resolution of 1.07 Å. The overall structure shows a characteristic SH3 fold consisting of two perpendicular β-sheets that form a β-barrel. Structure-based sequence alignment reveals that the putative proline-rich peptide-binding site of hOSF-SH3 consists of (i) residues that are highly conserved in the SH3-domain family, including residues Tyr21, Phe23, Trp49, Pro62, Asn64 and Tyr65, and (ii) residues that are less conserved and/or even specific to hOSF, including Thr22, Arg26, Thr27, Glu30, Asp46, Thr47, Asn48 and Leu60, which might be key to designing specific inhibitors for hOSF to fight osteoporosis and related bone-loss diseases. There are a total of 13 well defined water molecules forming hydrogen bonds with the above residues in and around the peptide-binding pocket. Some of those water molecules might be important for drug-design approaches. The hOSF-SH3 structure at atomic resolution provides an accurate framework for structure-based design of its inhibitors

  14. MolProbity: all-atom structure validation for macromolecular crystallography

    International Nuclear Information System (INIS)

    Chen, Vincent B.; Arendall, W. Bryan III; Headd, Jeffrey J.; Keedy, Daniel A.; Immormino, Robert M.; Kapral, Gary J.; Murray, Laura W.; Richardson, Jane S.; Richardson, David C.

    2010-01-01

    MolProbity structure validation will diagnose most local errors in macromolecular crystal structures and help to guide their correction. MolProbity is a structure-validation web service that provides broad-spectrum solidly based evaluation of model quality at both the global and local levels for both proteins and nucleic acids. It relies heavily on the power and sensitivity provided by optimized hydrogen placement and all-atom contact analysis, complemented by updated versions of covalent-geometry and torsion-angle criteria. Some of the local corrections can be performed automatically in MolProbity and all of the diagnostics are presented in chart and graphical forms that help guide manual rebuilding. X-ray crystallography provides a wealth of biologically important molecular data in the form of atomic three-dimensional structures of proteins, nucleic acids and increasingly large complexes in multiple forms and states. Advances in automation, in everything from crystallization to data collection to phasing to model building to refinement, have made solving a structure using crystallography easier than ever. However, despite these improvements, local errors that can affect biological interpretation are widespread at low resolution and even high-resolution structures nearly all contain at least a few local errors such as Ramachandran outliers, flipped branched protein side chains and incorrect sugar puckers. It is critical both for the crystallographer and for the end user that there are easy and reliable methods to diagnose and correct these sorts of errors in structures. MolProbity is the authors’ contribution to helping solve this problem and this article reviews its general capabilities, reports on recent enhancements and usage, and presents evidence that the resulting improvements are now beneficially affecting the global database

  15. Unraveling the atomic structure of biogenic silica: evidence of the structural association of Al and Si in diatom frustules

    Science.gov (United States)

    Gehlen, M.; Beck, L.; Calas, G.; Flank, A.-M.; Van Bennekom, A. J.; Van Beusekom, J. E. E.

    2002-05-01

    We used X-ray absorption spectroscopy at the Al K-edge to investigate the atomic structure of biogenic silica and to assess the effect of Al on its crystal chemistry. Our study provides the first direct evidence for a structural association of Al and Si in biogenic silica. In samples of cultured diatoms, Al is present exclusively in fourfold coordination. The location and relative intensity of X-ray absorption near-edge structure (XANES) features suggests the structural insertion of tetrahedral Al inside the silica framework synthesized by the organism. In diatom samples collected in the marine environment, Al is present in mixed six- and fourfold coordination. The relative intensity of XANES structures indicates the coexistence of structural Al with a clay component, which most likely reflects sample contamination by adhering mineral particles. Extended X-ray absorption fine structure spectroscopy has been used to get Al-O distances in biogenic silica of cultured diatoms, confirming a tetrahedral coordination. Because of its effect on solubility and reaction kinetics of biogenic silica, the structural association between Al and biogenic silica at the stage of biosynthesis has consequences for the use of sedimentary biogenic silica as an indicator of past environmental conditions.

  16. Self-consistent average-atom scheme for electronic structure of hot and dense plasmas of mixture

    International Nuclear Information System (INIS)

    Yuan Jianmin

    2002-01-01

    An average-atom model is proposed to treat the electronic structures of hot and dense plasmas of mixture. It is assumed that the electron density consists of two parts. The first one is a uniform distribution with a constant value, which is equal to the electron density at the boundaries between the atoms. The second one is the total electron density minus the first constant distribution. The volume of each kind of atom is proportional to the sum of the charges of the second electron part and of the nucleus within each atomic sphere. By this way, one can make sure that electrical neutrality is satisfied within each atomic sphere. Because the integration of the electron charge within each atom needs the size of that atom in advance, the calculation is carried out in a usual self-consistent way. The occupation numbers of electron on the orbitals of each kind of atom are determined by the Fermi-Dirac distribution with the same chemical potential for all kinds of atoms. The wave functions and the orbital energies are calculated with the Dirac-Slater equations. As examples, the electronic structures of the mixture of Au and Cd, water (H 2 O), and CO 2 at a few temperatures and densities are presented

  17. Self-consistent average-atom scheme for electronic structure of hot and dense plasmas of mixture.

    Science.gov (United States)

    Yuan, Jianmin

    2002-10-01

    An average-atom model is proposed to treat the electronic structures of hot and dense plasmas of mixture. It is assumed that the electron density consists of two parts. The first one is a uniform distribution with a constant value, which is equal to the electron density at the boundaries between the atoms. The second one is the total electron density minus the first constant distribution. The volume of each kind of atom is proportional to the sum of the charges of the second electron part and of the nucleus within each atomic sphere. By this way, one can make sure that electrical neutrality is satisfied within each atomic sphere. Because the integration of the electron charge within each atom needs the size of that atom in advance, the calculation is carried out in a usual self-consistent way. The occupation numbers of electron on the orbitals of each kind of atom are determined by the Fermi-Dirac distribution with the same chemical potential for all kinds of atoms. The wave functions and the orbital energies are calculated with the Dirac-Slater equations. As examples, the electronic structures of the mixture of Au and Cd, water (H2O), and CO2 at a few temperatures and densities are presented.

  18. Relaxation and final-state structure in XPS of atoms, molecules, and metals

    International Nuclear Information System (INIS)

    Shirley, D.A.; Martin, R.L.; McFeely, F.R.; Kowalczyk, S.P.; Ley, L.

    1975-03-01

    Photoemission from a many-electron system is a many-electron process, even though the transition operator may affect only one electron directly. Relaxation and ''shake-up'' structure are related by a sum rule. When one is present, the other must be also. Shake-up structure is shown to be accurately predictable in atomic neon and molecular HF if the CI calculations are done carefully. In metals the sum rule also applies but final-state effects usually appear as relaxation energy, which is large even for valence electrons. Finally, in rare-earth metals discrete shake-up structure is observable in the 4p region. (7 figs, 30 refs) (auth)

  19. Atomic structure calculations and identification of EUV and SXR spectral lines in Sr XXX

    Science.gov (United States)

    Goyal, Arun; Khatri, Indu; Aggarwal, Sunny; Singh, A. K.; Mohan, Man

    2015-08-01

    We report an extensive theoretical study of atomic data for Sr XXX in a wide range with L-shell electron excitations to the M-shell. We have calculated energy levels, wave-function compositions and lifetimes for lowest 113 fine structure levels and wavelengths of an extreme Ultraviolet (EUV) and soft X-ray (SXR) transitions. We have employed multi-configuration Dirac Fock method (MCDF) approach within the framework of Dirac-Coulomb Hamiltonian including quantum electrodynamics (QED) and Breit corrections. We have also presented the radiative data for electric and magnetic dipole (E1, M1) and quadrupole (E2, M2) transitions from the ground state. We have made comparisons with available energy levels compiled by NIST and achieve good agreement. But due to inadequate data in the literature, analogous relativistic distorted wave calculations have also been performed using flexible atomic code (FAC) to assess the reliability and accuracy of our results. Additionally, we have provided new atomic data for Sr XXX which is not published elsewhere in the literature and we believe that our results may be beneficial in fusion plasma research and astrophysical investigations and applications.

  20. Atomic and electronic structures of a-SiC:H from tight-binding molecular dynamics

    CERN Document Server

    Ivashchenko, V I; Shevchenko, V I; Ivashchenko, L A; Rusakov, G V

    2003-01-01

    The atomic and electronic properties of amorphous unhydrogenated (a-SiC) and hydrogenated (a-SiC:H) silicon carbides are studied using an sp sup 3 s sup * tight-binding force model with molecular dynamics simulations. The parameters of a repulsive pairwise potential are determined from ab initio pseudopotential calculations. Both carbides are generated from dilute vapours condensed from high temperature, with post-annealing at low temperature for a-SiC:H. A plausible model for the inter-atomic correlations and electronic states in a-SiC:H is suggested. According to this model, the formation of the amorphous network is weakly sensitive to the presence of hydrogen. Hydrogen passivates effectively only the weak bonds of threefold-coordinated atoms. Chemical ordering is very much affected by the cooling rate and the structure of the high-temperature vapour. The as-computed characteristics are in rather good agreement with the results for a-SiC and a-Si:H from ab initio calculations.

  1. Evolution of atomic-scale surface structures during ion bombardment: A fractal simulation

    International Nuclear Information System (INIS)

    Shaheen, M.A.; Ruzic, D.N.

    1993-01-01

    Surfaces of interest in microelectronics have been shown to exhibit fractal topographies on the atomic scale. A model utilizing self-similar fractals to simulate surface roughness has been added to the ion bombardment code TRIM. The model has successfully predicted experimental sputtering yields of low energy (less then 1000 eV) Ar on Si and D on C using experimentally determined fractal dimensions. Under ion bombardment the fractal surface structures evolve as the atoms in the collision cascade are displaced or sputtered. These atoms have been tracked and the evolution of the surface in steps of one monolayer of flux has been determined. The Ar--Si system has been studied for incidence energies of 100 and 500 eV, and incidence angles of 0 degree, 30 degree, and 60 degree. As expected, normally incident ion bombardment tends to reduce the roughness of the surface, whereas large angle ion bombardment increases the degree of surface roughness. Of particular interest though, the surfaces are still locally self-similar fractals after ion bombardment and a steady state fractal dimension is reached, except at large angles of incidence

  2. 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 )

  3. Direct determination of atom and radical concentrations in thermal reactions of hydrocarbons and other gases. Progress report, January 1, 1977--December 31, 1977

    International Nuclear Information System (INIS)

    Skinner, G.B.; Lifshitz, A.; Wood, D.R.; Chiang, C.C.

    1978-01-01

    This is a second annual progress report on this project. The period covered by the first report (June through December, 1976) was devoted to building and testing a shock tube and an optical system to be used to measure H and D atom concentrations. During 1977 this apparatus was completed and used. The performance of our microwave discharge lamps was characterized by numerous high-resolution spectroscopic profiles, so that the shapes of the Lyman-alpha lines produced under various operating conditions are now quite well-known. Measurements of H or D atom concentrations in shock-heated mixtures of D 2 -N 2 O-Ar, D 2 -O 2 -Ar and H 2 -O 2 -Ar have been made. During the balance of the contract year (January 1 through May 31, 1978) measurements of H or D atom concentrations in shock-heated mixtures of CD 4 -Ar, C 8 H 18 (2,2,3,3, tetramethyl butane)-Ar, C 8 H 18 -CH 4 -Ar, C 3 H 8 -Ar and C 3 H 8 -CH 4 -Ar will be made, and kinetic data on reactions of H and D atoms deduced from the experimental results

  4. Influence of the atomic structure of crystal surfaces on the surface diffusion in medium temperature range

    International Nuclear Information System (INIS)

    Cousty, J.P.

    1981-12-01

    In this work, we have studied the influence of atomic structure of crystal surface on surface self-diffusion in the medium temperature range. Two ways are followed. First, we have measured, using a radiotracer method, the self-diffusion coefficient at 820 K (0.6 T melting) on copper surfaces both the structure and the cleanliness of which were stable during the experiment. We have shown that the interaction between mobile surface defects and steps can be studied through measurements of the anisotropy of surface self diffusion. Second, the behavior of an adatom and a surface vacancy is simulated via a molecular dynamics method, on several surfaces of a Lennard Jones crystal. An inventory of possible migration mechanisms of these surface defects has been drawn between 0.35 and 0.45 Tsub(m). The results obtained with both the methods point out the influence of the surface atomic structure in surface self-diffusion in the medium temperature range [fr

  5. Observations of resonance-like structures for positron-atom scattering at intermediate energies

    International Nuclear Information System (INIS)

    Dou, L.

    1993-01-01

    Absolute values of elastic differential cross sections (DCS's) are measured for position (e + ) scattering by argon (8.7-300 eV) krypton (6.7-400 eV) and also neon (13.6-400 eV) using a crossed-beam experimental setup. When the DCS's are plotted at fixed scattering angles of 30 degrees, 60 degrees, 90 degrees and 120 degrees versus energy it has been found that well-defined resonance-like structures are found at an energy of 55-60 eV for argon and at 25 and 200 eV for krypton, with a broader structure found between 100-200 eV for neon. These observed resonance-like structures are unusual because they occur at energies well above the known inelastic thresholds for these atoms. They may represent examples of open-quotes coupled channel shape resonancesclose quotes, first predicted by Higgins and Burke [1] for e + -H scattering in the vicinity of 36 eV (width ∼ 4 eV), which occurs only when both the elastic and positronium formation scattering channels are considered together. A more recent e + -H calculation by Hewitt et al. [2] supports the Higgins and Burke prediction. These predictions and the present observations suggest the existence of a new type of atomic scattering resonance

  6. Observations of resonance-like structures for positron-atom elastic scattering at intermediate energies

    International Nuclear Information System (INIS)

    Dou, L.; Kauppila, W.E.; Kwan, C.K.; Stein, T.S.

    1993-01-01

    We have measured absolute values of elastic differential cross sections (DCS's) for positron (e + ) scattering by argon (8.7-300 eV), krypton (6.7-400 eV), and also neon (13.6-400 eV) using a crossed-beam experimental setup. When the DCS's are plotted at fixed scattering angles of 30 degrees, 60 degrees, 90 degrees, and 120 degrees versus energy it has been found that well-defined resonance-like structures were found at an energy of 55-60 eV for argon and at 25 and 200 eV for krypton, with a broader structure found between 100-200 eV for neon. These observed resonance-like structures are unusual because they occur at energies well above the known inelastic thresholds for these atoms. They may represent examples of open-quotes coupled channel shape resonancesclose quotes, first predicted by Higgins and Burke for e + -H scattering in the vicinity of 36 eV (width ∼ 4 eV), which occurs only when both the elastic and positronium formation scattering channels are considered together. A more recent e + -H calculation by Hewitt et al. supports the Higgins and Burke prediction. These predictions and the present observations suggest the existence of a new type of atomic scattering resonance

  7. Mechanical deformation of atomic-scale metallic contacts: Structure and mechanisms

    DEFF Research Database (Denmark)

    Sørensen, Mads Reinholdt; Brandbyge, Mads; Jacobsen, Karsten Wedel

    1998-01-01

    We have simulated the mechanical deformation of atomic-scale metallic contacts under tensile strain using molecular dynamics and effective medium theory potentials. The evolution of the structure of the contacts and the underlying deformation mechanisms are described along with the calculated......, but vacancies can be permanently present. The transition states and energies for slip mechanisms have been determined using the nudged elastic band method, and we find a size-dependent crossover from a dislocation-mediated slip to a homogeneous slip when the contact diameter becomes less than a few nm. We show...

  8. The general atomic and molecular electronic structure system HONDO: Version 7.0

    International Nuclear Information System (INIS)

    Dupuis, M.; Watts, J.D.; Villar, H.O.; Hurst, G.J.B.

    1989-01-01

    We describe a computer program for ab initio quantum mechanical calculations of atomic and molecular wavefunctions and energies. Capabilities for the calculation of energy gradients and second derivatives with respect to nuclear coordinates are provided for several types of wavefunctions. Calculations of many molecular properties based on the electron density are possible. The program contains automated algorithms for the determination of equilibrium structures, saddle points, reaction pathways, vibrational spectra including infrared and Raman intensities. We illustrate the capabilities of the program by highlighting research problems recently investigated with the present program. (orig.)

  9. On the representation matrices of the spin permutation group. [for atomic and molecular electronic structures

    Science.gov (United States)

    Wilson, S.

    1977-01-01

    A method is presented for the determination of the representation matrices of the spin permutation group (symmetric group), a detailed knowledge of these matrices being required in the study of the electronic structure of atoms and molecules. The method is characterized by the use of two different coupling schemes. Unlike the Yamanouchi spin algebraic scheme, the method is not recursive. The matrices for the fundamental transpositions can be written down directly in one of the two bases. The method results in a computationally significant reduction in the number of matrix elements that have to be stored when compared with, say, the standard Young tableaux group theoretical approach.

  10. Atomic structure calculation of energy levels and oscillator strengths in Ti ion, 2

    International Nuclear Information System (INIS)

    Ishii, Keishi

    1983-10-01

    Energy levels and oscillator strengths are calculated for 3s-3p and 3p-3d transition arrays in Ti X, isoelectronic to Al I. The energy levels are obtained by the Slater-Condon theory of atomic structure, including explicitly the strong configuration interactions. The results are presented both in numerical tables and in diagrams. In the tables, the observed data are included for comparison, where available. The calculated weighted oscillator strengths (gf-value) are also displayed in figures, where the weighted oscillator strengths are plotted as a function of wavelength. (author)

  11. Experimental determination of the relativistic fine-structure splitting in pionic Ti and Fe atoms

    International Nuclear Information System (INIS)

    Wang, K.; Boehm, F.; Bovet, E.; Hahn, A.A.; Henrikson, H.E.; Miller, J.P.; Powers, R.J.; Vogel, P.; Vuilleumier, J.; Kunselman, A.R.

    1980-01-01

    Using a high-resolution crystal spectrometer we have measured the relativistic angular-momentum splittings of the 5g-4f and 5f-4d transitions in pionic Ti and Fe atoms. The observed fine-structure splittings of 85.3 +- 3.0 eV in π - Ti and 158.5 +- 7.8 eV in π - Fe agree with the calculated splittings of 88.5 and 167.6 eV, respectively, arising from the Klein-Gordon equation and from small corrections due to vacuum polarization, strong interaction, and electron screening

  12. 33th all-union conference on nuclear spectroscopy and atomic nucleus structure

    International Nuclear Information System (INIS)

    Adam, J.; Bem, P.

    1984-01-01

    The 33rd All-Union Conference on Nuclear Spectroscopy and the Atomic Nucleus Structure was held in Moscow from April 19 to 22. The plenary session heard 5 papers which summed up the results of extensive programmes of theoretical and experimental research. More than two thirds of the conference were held in parallel sessions: Properties of Concrete Nuclei, Nuclear Reactions (theory, experiment), Theory of the Nucleus, Mechanisms of Alpha-, Beta- and Gamma Processes, Nuclear Spectroscopy Techniques and Applied Nuclear Spectroscopy. (B.S.)

  13. On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization

    Science.gov (United States)

    Jacobsen, T. L.; Jørgensen, M. S.; Hammer, B.

    2018-01-01

    Machine learning (ML) is used to derive local stability information for density functional theory calculations of systems in relation to the recently discovered SnO2 (110 )-(4 ×1 ) reconstruction. The ML model is trained on (structure, total energy) relations collected during global minimum energy search runs with an evolutionary algorithm (EA). While being built, the ML model is used to guide the EA, thereby speeding up the overall rate by which the EA succeeds. Inspection of the local atomic potentials emerging from the model further shows chemically intuitive patterns.

  14. The influence of nuclear structure on the Lamb shift in hydrogenlike heavy atoms

    International Nuclear Information System (INIS)

    Beier, T.; Plunien, G.; Soff, G.

    1997-01-01

    We evaluate and list the various contributions to the Lamb shift in hydrogenlike heavy atoms which arise from parameters describing shape, size and structure of the nucleus. We compare these contributions with those obtained from quantum electrodynamics. It is found that in heavy nuclei, nuclear contributions depending on experimental parameters and nuclear models are of the same size as QED contributions of order a 2 . Therefore, in these systems the theoretical predictions for binding energies are limited by the exact knowledge of the nuclear parameters. In addition, we tabulate all corrections contributing to the 1s 1/2 Lamb shift in hydrogenlike Pb and U. (orig.)

  15. Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation

    International Nuclear Information System (INIS)

    Zhang Man-Hong

    2016-01-01

    By performing the electronic structure computation of a Si atom, we compare two iteration algorithms of Broyden electron density mixing in the literature. One was proposed by Johnson and implemented in the well-known VASP code. The other was given by Eyert. We solve the Kohn-Sham equation by using a conventional outward/inward integration of the differential equation and then connect two parts of solutions at the classical turning points, which is different from the method of the matrix eigenvalue solution as used in the VASP code. Compared to Johnson’s algorithm, the one proposed by Eyert needs fewer total iteration numbers. (paper)

  16. Tuning the electronic structure of graphene through alkali metal and halogen atom intercalation

    Science.gov (United States)

    Ahmad, Sohail; Miró, Pere; Audiffred, Martha; Heine, Thomas

    2018-04-01

    The deposition, intercalation and co-intercalation of heavy alkali metals and light halogens atoms in graphene mono- and bilayers have been studied using first principles density-functional calculations. Both the deposition and the intercalation of alkali metals gives rise to n-type doping due to the formation of M+-C- pairs. The co-intercalation of a 1:1 ratio of alkali metals and halogens derives into the formation of ionic pairs among the intercalated species, unaltering the electronic structure of the layered material.

  17. Formulation of probabilistic models of protein structure in atomic detail using the reference ratio method.

    Science.gov (United States)

    Valentin, Jan B; Andreetta, Christian; Boomsma, Wouter; Bottaro, Sandro; Ferkinghoff-Borg, Jesper; Frellsen, Jes; Mardia, Kanti V; Tian, Pengfei; Hamelryck, Thomas

    2014-02-01

    We propose a method to formulate probabilistic models of protein structure in atomic detail, for a given amino acid sequence, based on Bayesian principles, while retaining a close link to physics. We start from two previously developed probabilistic models of protein structure on a local length scale, which concern the dihedral angles in main chain and side chains, respectively. Conceptually, this constitutes a probabilistic and continuous alternative to the use of discrete fragment and rotamer libraries. The local model is combined with a nonlocal model that involves a small number of energy terms according to a physical force field, and some information on the overall secondary structure content. In this initial study we focus on the formulation of the joint model and the evaluation of the use of an energy vector as a descriptor of a protein's nonlocal structure; hence, we derive the parameters of the nonlocal model from the native structure without loss of generality. The local and nonlocal models are combined using the reference ratio method, which is a well-justified probabilistic construction. For evaluation, we use the resulting joint models to predict the structure of four proteins. The results indicate that the proposed method and the probabilistic models show considerable promise for probabilistic protein structure prediction and related applications. Copyright © 2013 Wiley Periodicals, Inc.

  18. The Expanded FindCore Method for Identification of a Core Atom Set for Assessment of Protein Structure Prediction

    Science.gov (United States)

    Snyder, David A.; Grullon, Jennifer; Huang, Yuanpeng J.; Tejero, Roberto; Montelione, Gaetano T.

    2014-01-01

    Maximizing the scientific impact of NMR-based structure determination requires robust and statistically sound methods for assessing the precision of NMR-derived structures. In particular, a method to define a core atom set for calculating superimpositions and validating structure predictions is critical to the use of NMR-derived structures as targets in the CASP competition. FindCore (D.A. Snyder and G.T. Montelione PROTEINS 2005;59:673–686) is a superimposition independent method for identifying a core atom set, and partitioning that set into domains. However, as FindCore optimizes superimposition by sensitively excluding not-well-defined atoms, the FindCore core may not comprise all atoms suitable for use in certain applications of NMR structures, including the CASP assessment process. Adapting the FindCore approach to assess predicted models against experimental NMR structures in CASP10 required modification of the FindCore method. This paper describes conventions and a standard protocol to calculate an “Expanded FindCore” atom set suitable for validation and application in biological and biophysical contexts. A key application of the Expanded FindCore method is to identify a core set of atoms in the experimental NMR structure for which it makes sense to validate predicted protein structure models. We demonstrate the application of this Expanded FindCore method in characterizing well-defined regions of 18 NMR-derived CASP10 target structures. The Expanded FindCore protocol defines “expanded core atom sets” that match an expert’s intuition of which parts of the structure are sufficiently well-defined to use in assessing CASP model predictions. We also illustrate the impact of this analysis on the CASP GDT assessment scores. PMID:24327305

  19. Crystal structure of a trapped catalytic intermediate suggests that forced atomic proximity drives the catalysis of mIPS.

    Science.gov (United States)

    Neelon, Kelly; Roberts, Mary F; Stec, Boguslaw

    2011-12-07

    1-L-myo-inositol-phosphate synthase (mIPS) catalyzes the first step of the unique, de novo pathway of inositol biosynthesis. However, details about the complex mIPS catalytic mechanism, which requires oxidation, enolization, intramolecular aldol cyclization, and reduction, are not fully known. To gain further insight into this mechanism, we determined the crystal structure of the wild-type mIPS from Archaeoglobus fulgidus at 1.7 Å, as well as the crystal structures of three active-site mutants. Additionally, we obtained the structure of mIPS with a trapped 5-keto-glucose-6-phosphate intermediate at 2 Å resolution by a novel (to our knowledge) process of activating the crystal at high temperature. A comparison of all of the crystal structures of mIPS described in this work suggests a novel type of catalytic mechanism that relies on the forced atomic proximity of functional groups. The lysine cluster is contained in a small volume in the active site, where random motions of these side chains are responsible for the progress of the complex multistep reaction as well as for the low rate of catalysis. The mechanism requires that functional groups of Lys-274, Lys-278, Lys-306, and Lys-367 assume differential roles in the protonation/deprotonation steps that must occur during the mIPS reaction. This mechanism is supported by the complete loss of activity of the enzyme caused by the Leu-257 mutation to Ala that releases the lysine containment. Copyright © 2011 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  20. Many-body processes in atomic and molecular physics. Progress report, September 1, 1983-August 31, 1984

    International Nuclear Information System (INIS)

    Chu, S.I.

    1984-02-01

    Research is reported on: semiclassical many mode Floquet theory; exact semiclassical treatment of nonlinear multiphoton dissociation; nonadiabatic approach for resonant infrared multiphoton absorption spectroscopy; infrared MPD of triatomic molecules, most probable path approach; and complex-coordinate coupled-Landau-channel method for autoionizing resonances of H atoms in intense magnetic fields

  1. Consistent structures and interactions by density functional theory with small atomic orbital basis sets.

    Science.gov (United States)

    Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

    2015-08-07

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods

  2. Consistent structures and interactions by density functional theory with small atomic orbital basis sets

    International Nuclear Information System (INIS)

    Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

    2015-01-01

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT

  3. Exploring the atomic structure of 1.8 nm monolayer-protected gold clusters with aberration-corrected STEM

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jian; Jian, Nan; Ornelas, Isabel; Pattison, Alexander J. [Nanoscale Physics Research Laboratory, School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom); Lahtinen, Tanja; Salorinne, Kirsi [Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä (Finland); Häkkinen, Hannu [Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä (Finland); Department of Physics, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä (Finland); Palmer, Richard E., E-mail: richardepalmerwork@yahoo.com [Nanoscale Physics Research Laboratory, School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom)

    2017-05-15

    Monolayer-protected (MP) Au clusters present attractive quantum systems with a range of potential applications e.g. in catalysis. Knowledge of the atomic structure is needed to obtain a full understanding of their intriguing physical and chemical properties. Here we employed aberration-corrected scanning transmission electron microscopy (ac-STEM), combined with multislice simulations, to make a round-robin investigation of the atomic structure of chemically synthesised clusters with nominal composition Au{sub 144}(SCH{sub 2}CH{sub 2}Ph){sub 60} provided by two different research groups. The MP Au clusters were “weighed” by the atom counting method, based on their integrated intensities in the high angle annular dark field (HAADF) regime and calibrated exponent of the Z dependence. For atomic structure analysis, we compared experimental images of hundreds of clusters, with atomic resolution, against a variety of structural models. Across the size range 123–151 atoms, only 3% of clusters matched the theoretically predicted Au{sub 144}(SR){sub 60} structure, while a large proportion of the clusters were amorphous (i.e. did not match any model structure). However, a distinct ring-dot feature, characteristic of local icosahedral symmetry, was observed in about 20% of the clusters. - Highlights: • Chemically synthesised gold clusters were “weighed” by atom counting to get true size. • Image simulations show a few percent of clusters have the predicted atomic structure. • But a specific ring-dot feature indicates local icosahedral order in many clusters.

  4. Atomic structure calculations and identification of EUV and SXR spectral lines in Sr XXX

    International Nuclear Information System (INIS)

    Goyal, Arun; Khatri, Indu; Aggarwal, Sunny; Singh, A.K.; Mohan, Man

    2015-01-01

    We report an extensive theoretical study of atomic data for Sr XXX in a wide range with L-shell electron excitations to the M-shell. We have calculated energy levels, wave-function compositions and lifetimes for lowest 113 fine structure levels and wavelengths of an extreme Ultraviolet (EUV) and soft X-ray (SXR) transitions. We have employed multi-configuration Dirac Fock method (MCDF) approach within the framework of Dirac–Coulomb Hamiltonian including quantum electrodynamics (QED) and Breit corrections. We have also presented the radiative data for electric and magnetic dipole (E1, M1) and quadrupole (E2, M2) transitions from the ground state. We have made comparisons with available energy levels compiled by NIST and achieve good agreement. But due to inadequate data in the literature, analogous relativistic distorted wave calculations have also been performed using flexible atomic code (FAC) to assess the reliability and accuracy of our results. Additionally, we have provided new atomic data for Sr XXX which is not published elsewhere in the literature and we believe that our results may be beneficial in fusion plasma research and astrophysical investigations and applications. - Highlights: • 113 Lowest levels for Sr XXX are calculated. • Extreme Ultraviolet (EUV) and soft-X ray (SXR) spectral lines are identified. • Wavelengths of EUV and SXR spectral lines are reported. • E1, E2, M1 and M2 transition rates, oscillator strengths and lines strengths for lowest 113 levels are presented. • Lifetimes for lowest 113 fine structure levels are provided

  5. Electrical activation and local structure of Se atoms in ion-implanted indium phosphide

    International Nuclear Information System (INIS)

    Yu, K.M.; Chan, N.; Hsu, L.

    1996-01-01

    The solid phase regrowth, dopant activation, and local environments of Se-implanted InP are investigated with ion-beam techniques and extended x-ray-absorption fine structure spectroscopy. We find that the local Se endash In structure is already established in the as-implanted amorphous InP although the Se atoms have a lower average coordination number (∼3.5) and no long-range order. After high-temperature rapid thermal annealing (950 degree C, 5 s), the amorphous InP regrows, becoming a single crystal with the Se atoms bonded to four In neighbors; however, only ∼50% of the Se becomes electrically active. Part of the Se precipitates in the form of an In endash Se phase, another part is compensated by defects which are not totally removed by annealing. The Se emdash In bond distance for a Se on a P site is 4.5% longer than the matrix In emdash P bond length, introducing large strains in the crystal. The solid solubility of Se in InP is estimated from our results to be ≅8.7x10 19 /cm 3 while the electron concentration saturates at 5.4x10 19 /cm 3 . Se atoms in InP regrown at lower temperatures in a furnace are only ∼7% electrically active and are found to have different local environments (higher coordination number and shorter bond distance) than those in the InP perfectly regrown at higher temperature. copyright 1996 American Institute of Physics

  6. Atomic and electronic structure transformations of silver nanoparticles under rapid cooling conditions.

    Science.gov (United States)

    Lobato, I; Rojas, J; Landauro, C V; Torres, J

    2009-02-04

    The structural evolution and dynamics of silver nanodrops Ag(2869) (4.4 nm in diameter) under rapid cooling conditions have been studied by means of molecular dynamics simulations and electronic density of state calculations. The interaction of silver atoms is modelled by a tight-binding semiempirical interatomic potential proposed by Cleri and Rosato. The pair correlation functions and the pair analysis technique are used to reveal the structural transition in the process of solidification. It is shown that Ag nanoparticles evolve into different nanostructures under different cooling processes. At a cooling rate of 1.5625 × 10(13) K s(-1) the nanoparticles preserve an amorphous-like structure containing a large amount of 1551 and 1541 pairs which correspond to icosahedral symmetry. For a lower cooling rate (1.5625 × 10(12) K s(-1)), the nanoparticles transform into a crystal-like structure consisting mainly of 1421 and 1422 pairs which correspond to the face centred cubic and hexagonal close packed structures, respectively. The variations of the electronic density of states for the differently cooled nanoparticles are small, but in correspondence with the structural changes.

  7. The function and the structural characteristics of the state-of-the-art concept in the provisions for damage required under the Atomic Energy Act

    International Nuclear Information System (INIS)

    Obenhaus, W.; Kuckuck, B.

    1980-01-01

    The authors examine the function and the structural characteristcs of the state-of-the-art concept. It is described as a yardstick in judging the means to be employed to attain the goals of protection under Sec. 1, Subsec. 2 of the Atomic Energy Act. The concept was used to ensure that the advances in theoretical knowledge were met also by an adequate development of technical measures of protection so as to ensure a maximum of safety. The concept included a scientific and engineering state of the art, which allowed a sufficiently reliable forecast to be made of the technical feasibility of science-based concepts of safety and protection. The forecast constituted an obligation to monitor the progress of the state of the art by elucidating progressive developments in safety proposals and concerns. (HSCH) [de

  8. GRASP92: a package for large-scale relativistic atomic structure calculations

    Science.gov (United States)

    Parpia, F. A.; Froese Fischer, C.; Grant, I. P.

    2006-12-01

    of CSFs sharing the same quantum numbers is determined using the configuration-interaction (CI) procedure that results upon varying the expansion coefficients to determine the extremum of a variational functional. Radial functions may be determined by numerically solving the multiconfiguration Dirac-Fock (MCDF) equations that result upon varying the orbital radial functions or some subset thereof so as to obtain an extremum of the variational functional. Radial wavefunctions may also be determined using a screened hydrogenic or Thomas-Fermi model, although these schemes generally provide initial estimates for MCDF self-consistent-field (SCF) calculations. Transition properties for pairs of ASFs are computed from matrix elements of multipole operators of the electromagnetic field. All matrix elements of CSFs are evaluated using the Racah algebra. Reasons for the new version: During recent studies using the general relativistic atomic structure package (GRASP92), several errors were found, some of which might have been present already in the earlier GRASP92 version (program ABJN_v1_0, Comput. Phys. Comm. 55 (1989) 425). These errors were reported and discussed by Froese Fischer, Gaigalas, and Ralchenko in a separate publication [C. Froese Fischer, G. Gaigalas, Y. Ralchenko, Comput. Phys. Comm. 175 (2006) 738-744. [7

  9. Visualization and automatic detection of defect distribution in GaN atomic structure from sampling Moiré phase.

    Science.gov (United States)

    Wang, Qinghua; Ri, Shien; Tsuda, Hiroshi; Kodera, Masako; Suguro, Kyoichi; Miyashita, Naoto

    2017-09-19

    Quantitative detection of defects in atomic structures is of great significance to evaluating product quality and exploring quality improvement process. In this study, a Fourier transform filtered sampling Moire technique was proposed to visualize and detect defects in atomic arrays in a large field of view. Defect distributions, defect numbers and defect densities could be visually and quantitatively determined from a single atomic structure image at low cost. The effectiveness of the proposed technique was verified from numerical simulations. As an application, the dislocation distributions in a GaN/AlGaN atomic structure in two directions were magnified and displayed in Moire phase maps, and defect locations and densities were detected automatically. The proposed technique is able to provide valuable references to material scientists and engineers by checking the effect of various treatments for defect reduction. © 2017 IOP Publishing Ltd.

  10. Experimental study of interactions of highly charged ions with atoms at keV energies: Progress report, February 16, 1987-January 15, 1988

    International Nuclear Information System (INIS)

    Kostroun, V.O.

    1988-01-01

    This report describes the progress made during the past year towards the understanding of the behavior of electron beam ion sources and using the sources constructed in this laboratory to investigate interactions of highly charged ions with atoms at keV energies. The operational status of the two sources in use, CEBIS I and CEBIS II is described. At present, the sources are producing beams of bare, hydrogen and helium like ions of C, N, and O, and argon ions up to Ar 13+ with peak current pulses in the electric nanoampere range. Some of the problems encountered in the development of the sources and their resolution are discussed, and a brief description of experimental apparatus and ion beam transport line is presented. Experiments in progress are described

  11. Cluster protein structures using recurrence quantification analysis on coordinates of alpha-carbon atoms of proteins

    International Nuclear Information System (INIS)

    Zhou Yu; Yu Zuguo; Anh, Vo

    2007-01-01

    The 3-dimensional coordinates of alpha-carbon atoms of proteins are used to distinguish the protein structural classes based on recurrence quantification analysis (RQA). We consider two independent variables from RQA of coordinates of alpha-carbon atoms, %determ1 and %determ2, which were defined by Webber et al. [C.L. Webber Jr., A. Giuliani, J.P. Zbilut, A. Colosimo, Proteins Struct. Funct. Genet. 44 (2001) 292]. The variable %determ2 is used to define two new variables, %determ2 1 and %determ2 2 . Then three variables %determ1, %determ2 1 and %determ2 2 are used to construct a 3-dimensional variable space. Each protein is represented by a point in this variable space. The points corresponding to proteins from the α, β, α+β and α/β structural classes position into different areas in this variable space. In order to give a quantitative assessment of our clustering on the selected proteins, Fisher's discriminant algorithm is used. Numerical results indicate that the discriminant accuracies are very high and satisfactory

  12. Optical properties and band structure of atomically thin MoS2

    Science.gov (United States)

    Shan, Jie; Mak, Kin Fai; Lee, Changgu; Hone, James; Heinz, Tony

    2010-03-01

    Atomically thin layers of materials can be expected to exhibit distinct electronic structure and novel properties compared to their bulk counterparts. Layered compounds, for which stable atomically thin samples can be produced, are ideal candidates for such studies. Graphene, a monolayer slice of the graphite crystal, is an illustrative example of both the stability and of the interest and importance of such materials. Here we report a study of thin layers of MoS2, a hexagonal layered bulk semiconductor with an indirect band gap of 1.3 eV. MoS2 samples with layer thickness N down to a monolayer were obtained by mechanical exfoliation. We observed an enhancement of the luminescence quantum yield by more than a factor of 100 in monolayer MoS2 compared to the bulk material. The combination of absorption, photoluminescence, and photoconductivity measurements indicates that a transition to a direct-gap material occurs in the limit of the single MoS2 layer. This result is supported by an earlier first-principles calculation [J. Phys. Chem. C 2007, 111, 16192]. Further, by varying the thickness of the samples, we were able to probe the evolution of the electronic structure for N = 1 -- 6 layers.

  13. Direct determination of atom and radical concentrations in thermal reactions of hydrocarbons and other gases. Progress report, December 1, 1981-December 31, 1982

    International Nuclear Information System (INIS)

    Skinner, G.B.; Rao, V.S.; Wood, D.R.

    1983-01-01

    This is the seventh annual progress report on this project. During the period covered by the first six reports (June 1976 through December 1980) a shock tube and optical systems to measure H, D and O atom concentrations were built and fully characterized. The performance of our microwave discharge lamps were defined by numerous high-resolution spectroscopic profiles, while empirical calibrations were also made for all three of the above species. H, D and O atom concentrations were measured in gas mixtures containing H 2 , D 2 , O 2 , CD 4 , C 2 H 6 , C 2 D 6 , C 3 H 8 and C 3 D 8 in various proportions, and rate constants of several elementary reactions were deduced from the data. During the period covered by this report (December 1, 1981 to December 31, 1982) we have made kinetic modelling calculations to correlate H, D and O atom concentrations measured in shock-heated mixtures of C 2 H 6 -O 2 -Ar, C 2 D 6 -O 2 -Ar, C 3 H 8 -O 2 -Ar and C 3 D 8 -O 2 -Ar. These computations are difficult because there are several reactions for which rate constants are not known, so that it is necessary to do many calculations to completely optimize the results. Consequently, work is still going on with these calculations. We have completed an extensive series of measurements of H and D atom concentrations in pyrolysis experiments of benzene, toluene and neopentane and deuterium analogs, that have led to rate constants for the initial dissociation of these compounds, and for the reaction of H atoms with benzene and toluene

  14. Paramyxovirus membrane fusion: Lessons from the F and HN atomic structures

    International Nuclear Information System (INIS)

    Lamb, Robert A.; Paterson, Reay G.; Jardetzky, Theodore S.

    2006-01-01

    Paramyxoviruses enter cells by fusion of their lipid envelope with the target cell plasma membrane. Fusion of the viral membrane with the plasma membrane allows entry of the viral genome into the cytoplasm. For paramyxoviruses, membrane fusion occurs at neutral pH, but the trigger mechanism that controls the viral entry machinery such that it occurs at the right time and in the right place remains to be elucidated. Two viral glycoproteins are key to the infection process-an attachment protein that varies among different paramyxoviruses and the fusion (F) protein, which is found in all paramyxoviruses. For many of the paramyxoviruses (parainfluenza viruses 1-5, mumps virus, Newcastle disease virus and others), the attachment protein is the hemagglutinin/neuraminidase (HN) protein. In the last 5 years, atomic structures of paramyxovirus F and HN proteins have been reported. The knowledge gained from these structures towards understanding the mechanism of viral membrane fusion is described

  15. Design Principles for the Atomic and Electronic Structure of Halide Perovskite Photovoltaic Materials: Insights from Computation.

    Science.gov (United States)

    Berger, Robert F

    2018-02-09

    In the current decade, perovskite solar cell research has emerged as a remarkably active, promising, and rapidly developing field. Alongside breakthroughs in synthesis and device engineering, halide perovskite photovoltaic materials have been the subject of predictive and explanatory computational work. In this Minireview, we focus on a subset of this computation: density functional theory (DFT)-based work highlighting the ways in which the electronic structure and band gap of this class of materials can be tuned via changes in atomic structure. We distill this body of computational literature into a set of underlying design principles for the band gap engineering of these materials, and rationalize these principles from the viewpoint of band-edge orbital character. We hope that this perspective provides guidance and insight toward the rational design and continued improvement of perovskite photovoltaics. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Local atomic interdiffusion in CdTe/HgCdTe multilayered structures

    International Nuclear Information System (INIS)

    Kim, Y.; Ourmazd, A.; Feldman, R.D.; Rentschler, J.A.; Taylor, D.W.; Austin, R.F.

    1989-01-01

    The authors combine chemical lattice imaging with digital pattern recognition to study atomic interdiffusion at individual CdTe/HgCdTe interfaces in multi-quantum well structures. In this way they obtain quantitative composition profiles for as grown samples, and investigate their development as a function of annealing temperature. The authors' results indicate that interdiffusion depends on the position of the quantum well with respect to the surface, beginning first at quantum wells close to the surface, and proceeding towards the substrate. The authors' approach allows the quantification of interdiffusion as a function of time, temperature, and distance from the surface. The implications of these results for the stability of CdTe/HgCdTe structures, and the interpretation of X-ray data are discussed

  17. Hybrid inorganic–organic superlattice structures with atomic layer deposition/molecular layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Tynell, Tommi; Yamauchi, Hisao; Karppinen, Maarit, E-mail: maarit.karppinen@aalto.fi [Department of Chemistry, Aalto University, FI-00076 Aalto (Finland)

    2014-01-15

    A combination of the atomic layer deposition (ALD) and molecular layer deposition (MLD) techniques is successfully employed to fabricate thin films incorporating superlattice structures that consist of single layers of organic molecules between thicker layers of ZnO. Diethyl zinc and water are used as precursors for the deposition of ZnO by ALD, while three different organic precursors are investigated for the MLD part: hydroquinone, 4-aminophenol and 4,4′-oxydianiline. The successful superlattice formation with all the organic precursors is verified through x-ray reflectivity studies. The effects of the interspersed organic layers/superlattice structure on the electrical and thermoelectric properties of ZnO are investigated through resistivity and Seebeck coefficient measurements at room temperature. The results suggest an increase in carrier concentration for small concentrations of organic layers, while higher concentrations seem to lead to rather large reductions in carrier concentration.

  18. Near-Atomic Resolution Structure of a Highly Neutralizing Fab Bound to Canine Parvovirus.

    Science.gov (United States)

    Organtini, Lindsey J; Lee, Hyunwook; Iketani, Sho; Huang, Kai; Ashley, Robert E; Makhov, Alexander M; Conway, James F; Parrish, Colin R; Hafenstein, Susan

    2016-11-01

    Canine parvovirus (CPV) is a highly contagious pathogen that causes severe disease in dogs and wildlife. Previously, a panel of neutralizing monoclonal antibodies (MAb) raised against CPV was characterized. An antibody fragment (Fab) of MAb E was found to neutralize the virus at low molar ratios. Using recent advances in cryo-electron microscopy (cryo-EM), we determined the structure of CPV in complex with Fab E to 4.1 Å resolution, which allowed de novo building of the Fab structure. The footprint identified was significantly different from the footprint obtained previously from models fitted into lower-resolution maps. Using single-chain variable fragments, we tested antibody residues that control capsid binding. The near-atomic structure also revealed that Fab binding had caused capsid destabilization in regions containing key residues conferring receptor binding and tropism, which suggests a mechanism for efficient virus neutralization by antibody. Furthermore, a general technical approach to solving the structures of small molecules is demonstrated, as binding the Fab to the capsid allowed us to determine the 50-kDa Fab structure by cryo-EM. Using cryo-electron microscopy and new direct electron detector technology, we have solved the 4 Å resolution structure of a Fab molecule bound to a picornavirus capsid. The Fab induced conformational changes in regions of the virus capsid that control receptor binding. The antibody footprint is markedly different from the previous one identified by using a 12 Å structure. This work emphasizes the need for a high-resolution structure to guide mutational analysis and cautions against relying on older low-resolution structures even though they were interpreted with the best methodology available at the time. Copyright © 2016, American Society for Microbiology. All Rights Reserved.

  19. Speciation and detection of arsenic in aqueous samples: A review of recent progress in non-atomic spectrometric methods

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Jian [State Key Laboratory of Marine Environmental Science, College of the Environment and Ecology, Xiamen University, Xiamen 361102 (China); Department of Chemistry and Biochemistry, University of Texas, 700 Planetarium Place, Arlington, TX 76019 (United States); Sengupta, Mrinal K. [Department of Chemistry and Biochemistry, University of Texas, 700 Planetarium Place, Arlington, TX 76019 (United States); Thermo Fisher Scientific, Dionex Products, 445 Lakeside Drive, Sunnyvale, CA, 94085 (United States); Yuan, Dongxing [State Key Laboratory of Marine Environmental Science, College of the Environment and Ecology, Xiamen University, Xiamen 361102 (China); Dasgupta, Purnendu K., E-mail: Dasgupta@uta.edu [Department of Chemistry and Biochemistry, University of Texas, 700 Planetarium Place, Arlington, TX 76019 (United States)

    2014-06-01

    Highlights: • Compilation of principal official documents and major review articles, including the toxicology and chemistry of As. • Review of non-atomic spectrometric methods for speciation and detection of arsenic in aqueous samples (2005–2013) of the performance of field-usable methods. - Abstract: Inorganic arsenic (As) displays extreme toxicity and is a class A human carcinogen. It is of interest to both analytical chemists and environmental scientists. Facile and sensitive determination of As and knowledge of the speciation of forms of As in aqueous samples are vitally important. Nearly every nation has relevant official regulations on permissible limits of drinking water As content. The size of the literature on As is therefore formidable. The heart of this review consists of two tables: one is a compilation of principal official documents and major review articles, including the toxicology and chemistry of As. This includes comprehensive official compendia on As speciation, sample treatment, recommended procedures for the determination of As in specific sample matrices with specific analytical instrument(s), procedures for multi-element (including As) speciation and analysis, and prior comprehensive reviews on arsenic analysis. The second table focuses on the recent literature (2005–2013, the coverage for 2013 is incomplete) on As measurement in aqueous matrices. Recent As speciation and analysis methods based on spectrometric and electrochemical methods, inductively coupled plasma-mass spectrometry, neutron activation analysis and biosensors are summarized. We have deliberately excluded atomic optical spectrometric techniques (atomic absorption, atomic fluorescence, inductively coupled plasma-optical emission spectrometry) not because they are not important (in fact the majority of arsenic determinations are possibly carried out by one of these techniques) but because these methods are sufficiently mature and little meaningful innovation has been

  20. Speciation and detection of arsenic in aqueous samples: A review of recent progress in non-atomic spectrometric methods

    International Nuclear Information System (INIS)

    Ma, Jian; Sengupta, Mrinal K.; Yuan, Dongxing; Dasgupta, Purnendu K.

    2014-01-01

    Highlights: • Compilation of principal official documents and major review articles, including the toxicology and chemistry of As. • Review of non-atomic spectrometric methods for speciation and detection of arsenic in aqueous samples (2005–2013) of the performance of field-usable methods. - Abstract: Inorganic arsenic (As) displays extreme toxicity and is a class A human carcinogen. It is of interest to both analytical chemists and environmental scientists. Facile and sensitive determination of As and knowledge of the speciation of forms of As in aqueous samples are vitally important. Nearly every nation has relevant official regulations on permissible limits of drinking water As content. The size of the literature on As is therefore formidable. The heart of this review consists of two tables: one is a compilation of principal official documents and major review articles, including the toxicology and chemistry of As. This includes comprehensive official compendia on As speciation, sample treatment, recommended procedures for the determination of As in specific sample matrices with specific analytical instrument(s), procedures for multi-element (including As) speciation and analysis, and prior comprehensive reviews on arsenic analysis. The second table focuses on the recent literature (2005–2013, the coverage for 2013 is incomplete) on As measurement in aqueous matrices. Recent As speciation and analysis methods based on spectrometric and electrochemical methods, inductively coupled plasma-mass spectrometry, neutron activation analysis and biosensors are summarized. We have deliberately excluded atomic optical spectrometric techniques (atomic absorption, atomic fluorescence, inductively coupled plasma-optical emission spectrometry) not because they are not important (in fact the majority of arsenic determinations are possibly carried out by one of these techniques) but because these methods are sufficiently mature and little meaningful innovation has been

  1. Automatic kinetic Monte-Carlo modeling for impurity atom diffusion in grain boundary structure of tungsten material

    Directory of Open Access Journals (Sweden)

    Atsushi M. Ito

    2017-08-01

    Full Text Available The diffusion process of hydrogen and helium in plasma-facing material depends on the grain boundary structures. Whether a grain boundary accelerates or limits the diffusion speed of these impurity atoms is not well understood. In the present work, we proposed the automatic modeling of a kinetic Monte-Carlo (KMC simulation to treat an asymmetric grain boundary structure that corresponds to target samples used in fusion material experiments for retention and permeation. In this method, local minimum energy sites and migration paths for impurity atoms in the grain boundary structure are automatically found using localized molecular dynamics. The grain boundary structure was generated with the Voronoi diagram. Consequently, we demonstrate that the KMC simulation for the diffusion process of impurity atoms in the generated grain boundary structure of tungsten material can be performed.

  2. Atomic physics

    CERN Document Server

    Born, Max

    1969-01-01

    The Nobel Laureate's brilliant exposition of the kinetic theory of gases, elementary particles, the nuclear atom, wave-corpuscles, atomic structure and spectral lines, electron spin and Pauli's principle, quantum statistics, molecular structure and nuclear physics. Over 40 appendices, a bibliography, numerous figures and graphs.

  3. Progression of structural damage is not related to rituximab serum levels in rheumatoid arthritis patients

    NARCIS (Netherlands)

    Boumans, Maria; Teng, Onno; Thurlings, Rogier; Bijlsma, Johannes; Gerlag, Danielle; Huizinga, Tom; Vos, Koen; Stapel, Steven; Wolbink, Gertjan; Tekstra, Janneke; van Laar, Jaap; Tak, Paul P.

    2013-01-01

    The most cost-effective dosing regimen for rituximab treatment in RA is currently unknown. The objective of this study is to determine whether low rituximab serum levels are associated with progression of structural damage in RA patients. Sixty-two RA patients were treated with rituximab in three

  4. Atomic physics

    CERN Document Server

    Foot, Christopher J

    2007-01-01

    This text will thoroughly update the existing literature on atomic physics. Intended to accompany an advanced undergraduate course in atomic physics, the book will lead the students up to the latest advances and the applications to Bose-Einstein Condensation of atoms, matter-wave inter-ferometry and quantum computing with trapped ions. The elementary atomic physics covered in the early chapters should be accessible to undergraduates when they are first introduced to the subject. To complement. the usual quantum mechanical treatment of atomic structure the book strongly emphasizes the experimen

  5. Wet-chemical passivation of atomically flat and structured silicon substrates for solar cell application

    Science.gov (United States)

    Angermann, H.; Rappich, J.; Korte, L.; Sieber, I.; Conrad, E.; Schmidt, M.; Hübener, K.; Polte, J.; Hauschild, J.

    2008-04-01

    Special sequences of wet-chemical oxidation and etching steps were optimised with respect to the etching behaviour of differently oriented silicon to prepare very smooth silicon interfaces with excellent electronic properties on mono- and poly-crystalline substrates. Surface photovoltage (SPV) and photoluminescence (PL) measurements, atomic force microscopy (AFM) and scanning electron microscopy (SEM) investigations were utilised to develop wet-chemical smoothing procedures for atomically flat and structured surfaces, respectively. Hydrogen-termination as well as passivation by wet-chemical oxides were used to inhibit surface contamination and native oxidation during the technological processing. Compared to conventional pre-treatments, significantly lower micro-roughness and densities of surface states were achieved on mono-crystalline Si(100), on evenly distributed atomic steps, such as on vicinal Si(111), on silicon wafers with randomly distributed upside pyramids, and on poly-crystalline EFG ( Edge-defined Film-fed- Growth) silicon substrates. The recombination loss at a-Si:H/c-Si interfaces prepared on c-Si substrates with randomly distributed upside pyramids was markedly reduced by an optimised wet-chemical smoothing procedure, as determined by PL measurements. For amorphous-crystalline hetero-junction solar cells (ZnO/a-Si:H(n)/c-Si(p)/Al) with textured c-Si substrates the smoothening procedure results in a significant increase of short circuit current Isc, fill factor and efficiency η. The scatter in the cell parameters for measurements on different cells is much narrower, as compared to conventional pre-treatments, indicating more well-defined and reproducible surface conditions prior to a-Si:H emitter deposition and/or a higher stability of the c-Si surface against variations in the a-Si:H deposition conditions.

  6. Forging Fast Ion Conducting Nanochannels with Swift Heavy Ions: The Correlated Role of Local Electronic and Atomic Structure

    Energy Technology Data Exchange (ETDEWEB)

    Sachan, Ritesh [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division; Cooper, Valentino R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division; Liu, Bin [Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Aidhy, Dilpuneet S. [Univ. of Wyoming, Laramie, WY (United States). Dept. of Mechanical Engineering; Voas, Brian K. [Iowa State Univ., Ames, IA (United States). Dept. of Materials Science and Engineering; Lang, Maik [Univ. of Tennessee, Knoxville, TN (United States). Dept. of Nuclear Engineering; Ou, Xin [Chinese Academy of Sciences (CAS), Shanghai (China). State Key Lab. of Functional Material for Informatics; Trautmann, Christina [GSI Helmholtz Centre for Heavy Ion Research, Darmstadt (Germany); Technical Univ. of Darmstadt (Germany). Dept. of Materials Science; Zhang, Yanwen [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Chisholm, Matthew F. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division; Weber, William J. [Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division

    2016-12-19

    Atomically disordered oxides have attracted significant attention in recent years due to the possibility of enhanced ionic conductivity. However, the correlation between atomic disorder, corresponding electronic structure, and the resulting oxygen diffusivity is not well understood. The disordered variants of the ordered pyrochlore structure in gadolinium titanate (Gd2Ti2O7) are seen as a particularly interesting prospect due to intrinsic presence of a vacant oxygen site in the unit atomic structure, which could provide a channel for fast oxygen conduction. In this paper, we provide insights into the subangstrom scale on the disordering-induced variations in the local atomic environment and its effect on the electronic structure in high-energy ion irradiation-induced disordered nanochannels, which can be utilized as pathways for fast oxygen ion transport. With the help of an atomic plane-by-plane-resolved analyses, the work shows how the presence of various types of TiOx polyhedral that exist in the amorphous and disordered crystalline phase modify the electronic structures relative to the ordered pyrochlore phase in Gd2Ti2O7. Finally, the correlated molecular dynamics simulations on the disordered structures show a remarkable enhancement in oxygen diffusivity as compared with ordered pyrochlore lattice and make that a suitable candidate for applications requiring fast oxygen conduction.

  7. Effect of the nuclear charge of a fast structural ion on its internal effective stopping in collisions with atoms

    Energy Technology Data Exchange (ETDEWEB)

    Gusarevich, E. S., E-mail: gusarevich@gmail.com [Lomonosov Nothern (Arctic) Federal University (Russian Federation)

    2017-02-15

    The energy losses of fast structural ions in collisions with atoms have been considered in the eikonal approximation. The structural ions are ions consisting of a nucleus and a certain number of electrons bound to it. The effect of nuclear charge Z of the ion on its effective deceleration κ{sup (p)} (energy losses associated with excitation of only intrinsic ion shells) has been analyzed. It is shown that the allowance for the interaction of an atom with the ion nucleus for Z{sub a}Z/v > 1, where Z{sub a} is the charge of the atomic nucleus and v is the velocity of collisions in atomic units, considerably affects the value of κ{sup (p)}, which generally necessitates taking into account nonperturbatively the effect of both charges Z{sub a} and Z on κ{sup (p)}.

  8. Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms.

    Science.gov (United States)

    Piriz, Sebastián; Fernández-Werner, Luciana; Pardo, Helena; Jasen, Paula; Faccio, Ricardo; Mombrú, Álvaro W

    2017-08-16

    In this study, we present the structural, electronic, and mechanical properties of edge-doped zigzag graphene nanoribbons (ZGNRs) doped with fluorine, oxygen, and chlorine atoms. To the best of our knowledge, to date, no experimental results concerning the mechanical properties of graphene-derived nanoribbons have been reported in the literature. Simulations indicate that Cl- and F-doped ZGNRs present an equivalent 2-dimensional Young's modulus E 2D , which seems to be higher than those of graphene and H-doped ZGNRs. This is a consequence of the electronic structure of the system, particularly originating from strong interactions between the dopant atoms localized at the edges. The interaction between dopant atoms located at the edges is higher for Cl and lower for F and O atoms. This is the origin of the observed trend, in which E > E > E for all the analyzed ZGNRs.

  9. Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in ZrO2

    Science.gov (United States)

    Perevalov, T. V.

    2018-03-01

    Cubic, tetragonal, and monoclinic phases of zirconium oxide with oxygen vacancies and polyvacancies are studied by quantum chemical modeling of the atomic and electronic structure. It is demonstrated that an oxygen vacancy in ZrO2 may act as both an electron trap and a hole one. An electron added to the ZrO2 structure with an oxygen vacancy is distributed between two neighboring Zr atoms and is a bonding orbital by nature. It is advantageous for each subsequent O vacancy to form close to the already existing ones; notably, one Zr atom has no more than two removed O atoms related to it. Defect levels from oxygen polyvacancies are distributed in the bandgap with preferential localization in the vicinity of the oxygen monovacancy level.

  10. Fluorescence detection of white-beam X-ray absorption anisotropy: towards element-sensitive projections of local atomic structure

    Science.gov (United States)

    Korecki, P.; Tolkiehn, M.; Dąbrowski, K. M.; Novikov, D. V.

    2011-01-01

    Projections of the atomic structure around Nb atoms in a LiNbO3 single crystal were obtained from a white-beam X-ray absorption anisotropy (XAA) pattern detected using Nb K fluorescence. This kind of anisotropy results from the interference of X-rays inside a sample and, owing to the short coherence length of a white beam, is visible only at small angles around interatomic directions. Consequently, the main features of the recorded XAA corresponded to distorted real-space projections of dense-packed atomic planes and atomic rows. A quantitative analysis of XAA was carried out using a wavelet transform and allowed well resolved projections of Nb atoms to be obtained up to distances of 10 Å. The signal of nearest O atoms was detected indirectly by a comparison with model calculations. The measurement of white-beam XAA using characteristic radiation indicates the possibility of obtaining element-sensitive projections of the local atomic structure in more complex samples. PMID:21997909

  11. The asymmetrical structure of Golgi apparatus membranes revealed by in situ atomic force microscope.

    Directory of Open Access Journals (Sweden)

    Haijiao Xu

    Full Text Available The Golgi apparatus has attracted intense attentions due to its fascinating morphology and vital role as the pivot of cellular secretory pathway since its discovery. However, its complex structure at the molecular level remains elusive due to limited approaches. In this study, the structure of Golgi apparatus, including the Golgi stack, cisternal structure, relevant tubules and vesicles, were directly visualized by high-resolution atomic force microscope. We imaged both sides of Golgi apparatus membranes and revealed that the outer leaflet of Golgi membranes is relatively smooth while the inner membrane leaflet is rough and covered by dense proteins. With the treatment of methyl-β-cyclodextrin and Triton X-100, we confirmed the existence of lipid rafts in Golgi apparatus membrane, which are mostly in the size of 20 nm -200 nm and appear irregular in shape. Our results may be of significance to reveal the structure-function relationship of the Golgi complex and pave the way for visualizing the endomembrane system in mammalian cells at the molecular level.

  12. Atomic-scale structural signature of dynamic heterogeneities in metallic liquids

    Science.gov (United States)

    Pasturel, Alain; Jakse, Noel

    2017-08-01

    With sufficiently high cooling rates, liquids will cross their equilibrium melting temperatures and can be maintained in a metastable undercooled state before solidifying. Studies of undercooled liquids reveal several intriguing dynamic phenomena and because explicit connections between liquid structure and liquids dynamics are difficult to identify, it remains a major challenge to capture the underlying structural link to these phenomena. Ab initio molecular dynamics (AIMD) simulations are yet especially powerful in providing atomic-scale details otherwise not accessible in experiments. Through the AIMD-based study of Cr additions in Al-based liquids, we evidence for the first time a close relationship between the decoupling of component diffusion and the emergence of dynamic heterogeneities in the undercooling regime. In addition, we demonstrate that the origin of both phenomena is related to a structural heterogeneity caused by a strong interplay between chemical short-range order (CSRO) and local fivefold topology (ISRO) at the short-range scale in the liquid phase that develops into an icosahedral-based medium-range order (IMRO) upon undercooling. Finally, our findings reveal that this structural signature is also captured in the temperature dependence of partial pair-distribution functions which opens up the route to more elaborated experimental studies.

  13. Determination of interstitial oxygen atom position in U2N3+xOy by near edge structure study

    Science.gov (United States)

    Jiang, A. K.; Zhao, Y. W.; Long, Z.; Hu, Y.; Wang, X. F.; Yang, R. L.; Bao, H. L.; Zeng, R. G.; Liu, K. Z.

    2018-06-01

    The determination of interstitial oxygen atom site in U2N3+xOy film could facilitate the understanding of the oxidation mechanism of α-U2N3 and the effect of U2N3+xOy on anti-oxidation. By comparing the similarities and variances between N K edge and O K edge electron energy loss spectra (EELS) for oxidized α-U2N3 and UO2, the present work looks at the local structure of nitrogen and oxygen atoms in U2N3+xOy film, identifying the most possible position of interstitial O atom.

  14. Atomic transition energies and the variation of the fine-structure constant α

    International Nuclear Information System (INIS)

    Borschevsky, Anastasia; Eliav, Ephraim; Ishikawa, Yasuyuki; Kaldor, Uzi

    2006-01-01

    Relativistic energy shifts of atomic excitation energies, showing the dependence of these energies on the value of the fine-structure constant α, are needed to extract past changes in α from spectra of distant quasars. These shifts are calculated by the Fock-space coupled cluster method and its extrapolated intermediate Hamiltonian extension, which allow high-accuracy treatment of electron correlation. The accuracy of the method is tested by comparing 33 transition energies in heavy atoms (obtained with the laboratory α) with experiment; the average error is 258 cm -1 , and the largest error is 711 cm -1 . This may be compared with an average error of 432 cm -1 and a maximum error of 2150 cm -1 in the work of Dzuba et al., who reported most of the available energy shift calculations. The enhanced accuracy is due to more extensive inclusion of electron correlation. To obtain the energy shifts, we repeated the calculations with different values of α (within 0.1% of the current value). Our shifts differ by up to 30% from the values given by Dzuba et al., with an average difference of 9%. Based on the better quality of the present-day excitation energies, we believe the energy shifts reported here are more accurate than earlier work

  15. A theoretical inquiry into the question of W and Ta (100) atomic structures

    International Nuclear Information System (INIS)

    Treglia, G.; Spanjaard, D.

    1983-01-01

    In spite of the very large number of experiments (LEED, AES, UPS, MeV He + scattering, work function, FIM) carried out on W (100), no structural model consistent with all the data has been proposed yet: in particular, the question of the reconstruction thermally induced when the sample is cooled below room temperature remains a puzzling problem. Furthermore, from a theoretical point of view, no definitive answer has been given. Actually, either the mechanism invoked for the reconstruction is too weak, or some contributions are omitted or calculated without sufficient care. The surface energy of W (100) is computed taking into account the band term treated in the tight binding approximation, a pairwise repulsive potential of the Born-Mayer type and the electronic correlation contribution obtained from a perturbation treatment of the Hubbard model in the band limit. This energy is then fully minimised with respect to all coordinates of surface atoms, keeping all atoms neutral for any displace,ment. It is found that the unreconstructed surface is the most stable at T = 0 K and discuss this unexpected result. A similar calculation for Ta (100) leads to opposite conclusions. (author)

  16. Characterization of Radiation-Induced Clustering using Atom Probe Tomography in Nuclear Structural Materials

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Gyeong Geun; Lim, Sang Yeob; Chang, Kun Ok; Ha, Jin Hyung; Kwon, Jun Hyun [KAERI, Daejeon (Korea, Republic of)

    2016-05-15

    The degradations include the change in mechanical properties, which are related to the microstructure evolution caused by irradiation. The most widely used tool for the imaging irradiated microstructure is transmission electron microscopy (TEM). The composition of irradiation defects can be analyzed using X-ray spectroscopy (EDS) equipped in the TEM. However, composition characterization of the nano-sized irradiation defects in the matrix is limited due to the beam broadening of TEM and the overlapping of the probed volume during EDS analysis. Recently, Atom probe tomography (APT) has been introduced to the characterization of irradiation defects. APT provides sub-nano scale position of atoms and the chemical composition of a selected volume. SS316 irradiated with Fe ions at above 300 .deg. C caused significant clustering and segregation of Si and Ni at defect sinks. The neutron irradiated low alloy steel showed similar clustering of Ni and Si. The approach of using APT was demonstrated to be well suited for discovering the structure of irradiation defects and performing quantitative analysis in nuclear materials irradiated at high temperature.

  17. Atomic structure and composition of the yttria-stabilized zirconia (111) surface.

    Science.gov (United States)

    Vonk, Vedran; Khorshidi, Navid; Stierle, Andreas; Dosch, Helmut

    2013-06-01

    Anomalous and nonanomalous surface X-ray diffraction is used to investigate the atomic structure and composition of the yttria-stabilized zirconia (YSZ)(111) surface. By simulation it is shown that the method is sensitive to Y surface segregation, but that the data must contain high enough Fourier components in order to distinguish between different models describing Y/Zr disorder. Data were collected at room temperature after two different annealing procedures. First by applying oxidative conditions at 10 - 5  mbar O 2 and 700 K to the as-received samples, where we find that about 30% of the surface is covered by oxide islands, which are depleted in Y as compared with the bulk. After annealing in ultrahigh vacuum at 1270 K the island morphology of the surface remains unchanged but the islands and the first near surface layer get significantly enriched in Y. Furthermore, the observation of Zr and oxygen vacancies implies the formation of a porous surface region. Our findings have important implications for the use of YSZ as solid oxide fuel cell electrode material where yttrium atoms and zirconium vacancies can act as reactive centers, as well as for the use of YSZ as substrate material for thin film and nanoparticle growth where defects control the nucleation process.

  18. Investigation of the structure change of atomic shells due to uranium ionization by the Dirac-Fock-Slater method

    International Nuclear Information System (INIS)

    Shchornak, G.

    1979-01-01

    The influence of outer vacancies in the atomic shells of uranium on the atomic shell structure is claculated by the Dirac-Fock-Slater method. It is found out that the energy of the X-ray transitions increases due to the detachment of the electrons with the lowest binding energies. The electron detachment from the subshells of the 4f level gives rise to negative energy shifts of the X-ray transitions.(author)

  19. Research Investigation Directed Toward Extending the Useful Range of the Electromagnetic Spectrum. [atomic spectra and electronic structure of alkali metals

    Science.gov (United States)

    Hartmann, S. R.; Happer, W.

    1974-01-01

    The report discusses completed and proposed research in atomic and molecular physics conducted at the Columbia Radiation Laboratory from July 1972 to June 1973. Central topics described include the atomic spectra and electronic structure of alkali metals and helium, molecular microwave spectroscopy, the resonance physics of photon echoes in some solid state systems (including Raman echoes, superradiance, and two photon absorption), and liquid helium superfluidity.

  20. Atomic level structural modulation during the structural relaxation and its effect on magnetic properties of Fe81Si4B10P4Cu1 nanocrystalline alloy

    Science.gov (United States)

    Cao, C. C.; Zhu, L.; Meng, Y.; Zhai, X. B.; Wang, Y. G.

    2018-06-01

    The evolution of local structure and defects in the Fe81Si4B10P4Cu1 amorphous alloy during the structural relaxation has been investigated by Mössbauer spectroscopy, positron annihilation lifetime spectroscopy and transmission electron microscopy to explore their effects on magnetic properties of the nanocrystalline. The atomic rearrangements at the early stage of the structural relaxation cause the density increase of the amorphous matrix, but the subsequent atomic rearrangements contribute to the transformation of Fe3B-like atomic arrangements to FeB-like ones with the temperature increasing. As the structural relaxation processes, the released Fe atoms both from Fe3B- and Fe3P-like atomic arrangements result in the formation of new Fe clusters and the increase of Fe-Fe coordination number in the existing Fe clusters and the nucleation sites for α-Fe gradually increase, both of which promote the crystallization. However, the homogeneity of amorphous matrix will be finally destroyed under excessive relaxation temperature, which coarsens nanograins during the crystallization instead. Therefore, soft magnetic properties of the Fe81Si4B10P4Cu1 nanocrystalline alloy can be improved by pre-annealing the amorphous precursor at an appropriate temperature due to the atomic level structural optimization.

  1. The atomic structure of the Si(111) (2 root 3x2 root 3)R30 degrees-Sn reconstruction

    DEFF Research Database (Denmark)

    Levermann, A.H.; Howes, P.B.; Edwards, K.A.

    1996-01-01

    We have studied the atomic structure of the (2 root 3x2 root)R30 degrees reconstruction induced by adsorption of about 1.1 monolayers of Sn on Si(lll) using surface X-ray diffraction (SXRD) and scanning tunnelling microscopy (STM). The experimentally obtained structure factors in SXRD...

  2. Molecular dynamic simulation of the atomic structure of aluminum solid–liquid interfaces

    International Nuclear Information System (INIS)

    Men, H; Fan, Z

    2014-01-01

    In this paper, molecular dynamic (MD) simulation was used to investigate the equilibrium atomic arrangement at aluminum solid–liquid (S/L) interfaces with {111}, {110} and {100} orientations. The simulation results reveal that the aluminum S/L interfaces are diffuse for all the orientations, and extend up to 7 atomic layers. Within the diffuse interfaces there exists substantial atomic ordering, which is manifested by atomic layering perpendicular to the interface and in-plane atomic ordering parallel to the interface. Atomic layering can be quantified by the atomic density profile (ρ(z)) while the in-plane atomic ordering can be described by the in-plane ordering parameter (S(z)). The detailed MD simulation suggests that atomic layering at the interface always occurs within 7 atomic layers independent of the interface orientation while the in-plane ordering is highly dependent on the interface orientations, with the {111} interface being less diffuse than the {100} and {110} interfaces. This study demonstrates clearly that the physical origin of the diffuse interface is atomic layering and in-plane atomic ordering at the S/L interfaces. It is suggested that the difference in atomic layering and in-plane ordering at the S/L interface with different orientations is responsible for the observed growth anisotropy. (papers)

  3. Composite Elements for Biomimetic Aerospace Structures with Progressive Shape Variation Capabilities

    Directory of Open Access Journals (Sweden)

    Alessandro Airoldi

    2016-07-01

    Full Text Available The paper presents some engineering solutions for the development of innovative aerodynamic surfaces with the capability of progressive shape variation. A brief introduction of the most significant issues related to the design of such morphing structures is provided. Thereafter, two types of structural solutions are presented for the design of internal compliant structures and flexible external skins. The proposed solutions exploit the properties and the manufacturing techniques of long fibre reinforced plastic in order to fulfil the severe and contradictory requirements related to the trade-off between morphing performance and load carrying capabilities.

  4. Local atomic structure of Fe/Cr multilayers: Depth-resolved method

    Science.gov (United States)

    Babanov, Yu. A.; Ponomarev, D. A.; Devyaterikov, D. I.; Salamatov, Yu. A.; Romashev, L. N.; Ustinov, V. V.; Vasin, V. V.; Ageev, A. L.

    2017-10-01

    A depth-resolved method for the investigation of the local atomic structure by combining data of X-ray reflectivity and angle-resolved EXAFS is proposed. The solution of the problem can be divided into three stages: 1) determination of the element concentration profile with the depth z from X-ray reflectivity data, 2) determination of the X-ray fluorescence emission spectrum of the element i absorption coefficient μia (z,E) as a function of depth and photon energy E using the angle-resolved EXAFS data Iif (E , ϑl) , 3) determination of partial correlation functions gij (z , r) as a function of depth from μi (z , E) . All stages of the proposed method are demonstrated on a model example of a multilayer nanoheterostructure Cr/Fe/Cr/Al2O3. Three partial pair correlation functions are obtained. A modified Levenberg-Marquardt algorithm and a regularization method are applied.

  5. 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

  6. An atomic-force-microscopy study of the structure of surface layers of intact fibroblasts

    Science.gov (United States)

    Khalisov, M. M.; Ankudinov, A. V.; Penniyaynen, V. A.; Nyapshaev, I. A.; Kipenko, A. V.; Timoshchuk, K. I.; Podzorova, S. A.; Krylov, B. V.

    2017-02-01

    Intact embryonic fibroblasts on a collagen-treated substrate have been studied by atomic-force microscopy (AFM) using probes of two types: (i) standard probes with tip curvature radii of 2-10 nm and (ii) special probes with a calibrated 325-nm SiO2 ball radius at the tip apex. It is established that, irrespective of probe type, the average maximum fibroblast height is on a level of 1.7 μm and the average stiffness of the probe-cell contact amounts to 16.5 mN/m. The obtained AFM data reveal a peculiarity of the fibroblast structure, whereby its external layers move as a rigid shell relative to the interior and can be pressed inside to a depth dependent on the load only.

  7. Hyperfine structure of the odd parity level system in the terbium atom

    International Nuclear Information System (INIS)

    Stefanska, D; Furmann, B

    2017-01-01

    Within this work new experimental results concerning the hyperfine structure ( hfs ) in the terbium atom are presented, concerning the odd parity levels system, hitherto only scarcely investigated (apart from the ground term). hfs constants A and B for 113 levels were determined for the first time, and for another 16 levels, which already occurred in our earlier works, supplementary results were obtained; additionally, our earlier results for 93 levels were compiled. The hfs of the odd parity levels was investigated using the method of laser induced fluorescence in a hollow cathode discharge. The hfs of 165 spectral lines, where the levels in question were involved as the upper levels, was recorded. Literature values of hfs constants of the even-parity lower levels (including our own earlier results) greatly facilitated the present data evaluation. (paper)

  8. The structure of the solid-liquid interface: atomic size effect

    International Nuclear Information System (INIS)

    Geysermans, P.; Pontikis, V.

    2002-01-01

    The atomic structure of the solid-liquid heterophase interface was investigated by using molecular dynamics. Two kinds of systems were studied; the first one was crystalline copper with (100) and (111) surface terminations in contact with liquid aluminium, while in the second one the interface was modelled by two systems in contact made of Lennard-Jones particles with different size (σ) and energy (ε) parameters. We found that at the interface the liquid was layered whatever the crystallographic orientation of the surface. The layering of the liquid is still preserved when the ratio of particles sites (χ=σ 1 /σ 2 ) changes while an epitaxial relationship is always found between the crystal and the first liquid layer. The average density of the latter is closely related to the χ value. (authors)

  9. The structure and function of cell membranes studied by atomic force microscopy.

    Science.gov (United States)

    Shi, Yan; Cai, Mingjun; Zhou, Lulu; Wang, Hongda

    2018-01-01

    The cell membrane, involved in almost all communications of cells and surrounding matrix, is one of the most complicated components of cells. Lack of suitable methods for the detection of cell membranes in vivo has sparked debates on the biochemical composition and structure of cell membranes over half a century. The development of single molecule techniques, such as AFM, SMFS, and TREC, provides a versatile platform for imaging and manipulating cell membranes in biological relevant environments. Here, we discuss the latest developments in AFM and the progress made in cell membrane research. In particular, we highlight novel structure models and dynamic processes, including the mechanical properties of the cell membranes. Copyright © 2017 Elsevier Ltd. All rights reserved.

  10. Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials

    Directory of Open Access Journals (Sweden)

    Fredrik Nilsson

    2018-03-01

    Full Text Available Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretical development in combining ab initio approaches and many-body methods is particularly promising. A crucial role is also played by a systematic method for deriving a low-energy model, which bridges the gap between real and model systems. In this article, an overview is given tracing the development from the LDA+U to the latest progress in combining the G W method and (extended dynamical mean-field theory ( G W +EDMFT. The emphasis is on conceptual and theoretical aspects rather than technical ones.

  11. Atomic structure of the APC/C and its mechanism of protein ubiquitination

    Science.gov (United States)

    Yang, Jing; McLaughlin, Stephen H.; Barford, David

    2015-01-01

    The anaphase-promoting complex (APC/C) is a multimeric RING E3 ubiquitin ligase that controls chromosome segregation and mitotic exit. Its regulation by coactivator subunits, phosphorylation, the mitotic checkpoint complex, and interphase inhibitor Emi1 ensures the correct order and timing of distinct cell cycle transitions. Here, we used cryo-electron microscopy to determine atomic structures of APC/C-coactivator complexes with either Emi1 or a UbcH10-ubiquitin conjugate. These structures define the architecture of all APC/C subunits, the position of the catalytic module, and explain how Emi1 mediates inhibition of the two E2s UbcH10 and Ube2S. Definition of Cdh1 interactions with the APC/C indicates how they are antagonized by Cdh1 phosphorylation. The structure of the APC/C with UbcH10-ubiquitin reveals insights into the initiating ubiquitination reaction. Our results provide a quantitative framework for the design of experiments to further investigate APC/C functions in vivo. PMID:26083744

  12. Determination of atomic data pertinent to the Magnetic Fusion Program: Technical progress report, 15 May 1986-30 September 1987

    International Nuclear Information System (INIS)

    Wiese, W.L.

    1987-01-01

    Dielectronic recombination and excitation rates, electron-impact excitation and ionization cross sections, and wavelengths and energy levels of prominent spectral lines are experimentally and theoretically determined. Wavelengths for both electric and magnetic dipole transitions and atomic energy level data are also critically evaluated, compiled, and tabulated. Theoretical methods use both relativistic and nonrelativistic formulations. The work concentrated on ions of materials commonly used in current fusion devices, such as titanium, iron, and nickel, as well as heavier elements expected to be introduced into next-generation fusion devices for diagnostic purposes, such as krypton and xenon. The range of ions is extended to include very highly charged species in anticipation of needs in very high-temperature fusion devices such as TFTR and its successors. Work described also represents collaboration with major fusion laboratories such as Oak Ridge National Laboratory, Princeton Plasma Physics Laboratory, and GA Technologies

  13. High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15, 1978--February 14, 1979

    International Nuclear Information System (INIS)

    Rack, E.P.

    1979-02-01

    High energy reactions of halogen atoms or ions, activated by nuclear transformations, were studied in gaseous, high pressure and condensed phase saturated and unsaturated hydrocarbons, halomethanes and other organic systems in order to better understand the mechanisms and dynamics of high energy monovalent species. The experimental and theoretical program consists of six interrelated areas: (1) the reactions of iodine with alkenes and alkynes activated by radiative neutron capture and isomeric transition in low pressure gaseous systems employing additives and rare gas moderators, high pressure and liquid systems; (2) the gas to condensed state transition in halogen high chemistry, involving bromine activated by the (n,γ) and (I.T.) processes in ethane was investigated in more detail; (3) systematics of halogen hot atom reactions. The reactions of 80 Br/sup m/, 80 Br, 82 Br/sup m/ + 82 Br, 82 Br, 128 I, 130 I, and 130 I/sup m/ + 130 I activated by radiative neutron capture or isomeric transition in hydrocarbons and halo-substituted alkanes in low pressure and high pressure gaseous systems employing additives and rare gas moderators; (4) kinetic theory applications of high energy reactions and mathematical development of caging mechanisms were developed; (5) the sterochemistry of 38 Cl substitution reactions involving diastereomeric 1,2-dichloro-1,2-difluorethane in liquid mixtures was completed, suggesting that the stereochemical course of the substitution process is controlled by the properties of the solvent molecules; and (6) the applications of high energy chemistry techniques and theory to neutron activation analysis of biological systems was continued, especially involving aluminum and vanadium trace determinations

  14. Electronic and atomic structures of KFe2Se2 grain boundaries

    International Nuclear Information System (INIS)

    Fan, Wei; Liu, Da-Yong; Zeng, Zhi

    2014-01-01

    Highlights: •Twist grain boundary has lower grain-boundary energy. •Twist grain-boundary has similar electronic structure to that in crystal. •Charge and magnetic-moment fluctuations are large within tilt grain boundary. •Bi-collinear AFM is most stable even with existence of grain boundary. •Insulating Fe-vacancy phase is stable with existence of twist grain boundary. -- Abstract: The electronic and atomic structures of the twist and tilt grain boundaries (GB) of the iron-based superconductor KFe 2 Se 2 are studied based on the simulations of the first principles density functional theory. Our results have clarified that the Σ5[0 0 1] twist grain boundary of KFe 2 Se 2 with layered structure has the lower grain-boundary energy. The local structure and the main features of the basic electronic structure within the [0 0 1] twist grain-boundary region have small differences compared with those in KFe 2 Se 2 crystal. The large fluctuations of the charges and magnetic moments are found in the [0 0 1] tilt grain-boundary regions, especially the former are more prominent. The bi-collinear anti-ferromagnetic order is the most stable magnetic order even with grain boundaries in the bulk. The √(5)a×√(5)a superstructure of Fe-vacancies in K 2 Fe 4 Se 5 phase is intrinsically related to the coincident-site lattice of Σ5[0 0 1] twist grain boundary

  15. Experimental studies of atomic inner shell ionization phenomena. Progress report V, 1 August 1983-1 July 1984

    International Nuclear Information System (INIS)

    Shafroth, S.M.

    1984-01-01

    Since last year's progress report (August 1984), we have analyzed most of the data taken up to that time. This has revealed some problems and led to repeating the Si 11+ on He and Ar experiments over a wider energy range. In the case of the He data four points in the RTE region were taken at Brookhaven by M. Clark, J. Tanis and collaborators, with a different Si(Li) detector. This will serve as a good check on the absolute cross sections at TUNL compared to those measured at Brookhaven

  16. 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.

  17. Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires

    Directory of Open Access Journals (Sweden)

    Alberto Milani

    2015-02-01

    Full Text Available Graphene, nanotubes and other carbon nanostructures have shown potential as candidates for advanced technological applications due to the different coordination of carbon atoms and to the possibility of π-conjugation. In this context, atomic-scale wires comprised of sp-hybridized carbon atoms represent ideal 1D systems to potentially downscale devices to the atomic level. Carbon-atom wires (CAWs can be arranged in two possible structures: a sequence of double bonds (cumulenes, resulting in a 1D metal, or an alternating sequence of single–triple bonds (polyynes, expected to show semiconducting properties. The electronic and optical properties of CAWs can be finely tuned by controlling the wire length (i.e., the number of carbon atoms and the type of termination (e.g., atom, molecular group or nanostructure. Although linear, sp-hybridized carbon systems are still considered elusive and unstable materials, a number of nanostructures consisting of sp-carbon wires have been produced and characterized to date. In this short review, we present the main CAW synthesis techniques and stabilization strategies and we discuss the current status of the understanding of their structural, electronic and vibrational properties with particular attention to how these properties are related to one another. We focus on the use of vibrational spectroscopy to provide information on the structural and electronic properties of the system (e.g., determination of wire length. Moreover, by employing Raman spectroscopy and surface enhanced Raman scattering in combination with the support of first principles calculations, we show that a detailed understanding of the charge transfer between CAWs and metal nanoparticles may open the possibility to tune the electronic structure from alternating to equalized bonds.

  18. Investigations of nuclear structure and nuclear reactions induced by complex projectiles. Technical progress report, November 1, 1978-October 31, 1979

    International Nuclear Information System (INIS)

    Sarantites, D.G.

    1979-01-01

    Experimental research on nuclear structure and reactions both published and in progress is summarized. Included are fusion reactions, strongly damped heavy ion collisions, and nuclear structure at high angular momentum. A list of publications is included

  19. Is the Oxygen Atom Static or Dynamic? The Effect of Generating Animations on Students' Mental Models of Atomic Structure

    Science.gov (United States)

    Akaygun, Sevil

    2016-01-01

    Visualizing the chemical structure and dynamics of particles has been challenging for many students; therefore, various visualizations and tools have been used in chemistry education. For science educators, it has been important to understand how students visualize and represent particular phenomena--i.e., their mental models-- to design more…

  20. 2nd International Symposium "Atomic Cluster Collisions : Structure and Dynamics from the Nuclear to the Biological Scale"

    CERN Document Server

    Solov'yov, Andrey; ISACC 2007; Latest advances in atomic cluster collisions

    2008-01-01

    This book presents a 'snapshot' of the most recent and significant advances in the field of cluster physics. It is a comprehensive review based on contributions by the participants of the 2nd International Symposium on Atomic Cluster Collisions (ISACC 2007) held in July 19-23, 2007 at GSI, Darmstadt, Germany. The purpose of the Symposium is to promote the growth and exchange of scientific information on the structure and properties of nuclear, atomic, molecular, biological and complex cluster systems studied by means of photonic, electronic, heavy particle and atomic collisions. Particular attention is devoted to dynamic phenomena, many-body effects taking place in cluster systems of a different nature - these include problems of fusion and fission, fragmentation, collective electron excitations, phase transitions, etc.Both the experimental and theoretical aspects of cluster physics, uniquely placed between nuclear physics on the one hand and atomic, molecular and solid state physics on the other, are discuss...