WorldWideScience

Sample records for metal atoms exist

  1. Metal atom oxidation laser

    International Nuclear Information System (INIS)

    Jensen, R.J.; Rice, W.W.; Beattie, W.H.

    1975-01-01

    A chemical laser which operates by formation of metal or carbon atoms and reaction of such atoms with a gaseous oxidizer in an optical resonant cavity is described. The lasing species are diatomic or polyatomic in nature and are readily produced by exchange or other abstraction reactions between the metal or carbon atoms and the oxidizer. The lasing molecules may be metal or carbon monohalides or monoxides

  2. Atomic bonding between metal and graphene

    KAUST Repository

    Wang, Hongtao

    2013-03-07

    To understand structural and chemical properties of metal-graphene composites, it is crucial to unveil the chemical bonding along the interface. We provide direct experimental evidence of atomic bonding between typical metal nano structures and graphene, agreeing well with density functional theory studies. Single Cr atoms are located in the valleys of a zigzag edge, and few-atom ensembles preferentially form atomic chains by self-assembly. Low migration barriers lead to rich dynamics of metal atoms and clusters under electron irradiation. We demonstrate no electron-instigated interaction between Cr clusters and pristine graphene, though Cr has been reported to be highly reactive to graphene. The metal-mediated etching is a dynamic effect between metal clusters and pre-existing defects. The resolved atomic configurations of typical nano metal structures on graphene offer insight into modeling and simulations on properties of metal-decorated graphene for both catalysis and future carbon-based electronics. © 2013 American Chemical Society.

  3. Chain formation of metal atoms

    DEFF Research Database (Denmark)

    Bahn, Sune Rastad; Jacobsen, Karsten Wedel

    2001-01-01

    The possibility of formation of single-atomic chains by manipulation of nanocontacts is studied for a selection of metals (Ni, Pd, Pt, Cu, Ag, Au). Molecular dynamics simulations show that the tendency for chain formation is strongest for Au and Pt. Density functional theory calculations indicate...... that the metals which form chains exhibit pronounced many-atom interactions with strong bonding in low coordinated systems....

  4. Shocked plate metal atom oxidation laser

    International Nuclear Information System (INIS)

    De Koker, J.G.; Rice, W.W. Jr.; Jensen, R.J.

    1975-01-01

    A method and apparatus for producing metal atom oxidation lasing wherein an explosively shocked grooved metal plate produces metal vapor jets directed through an appropriate gaseous oxidizer are described. Reaction of the metal vapor with the oxidizer produces molecular species having a population inversion therein. (U.S.)

  5. Calculated Atomic Volumes of the Actinide Metals

    DEFF Research Database (Denmark)

    Skriver, H.; Andersen, O. K.; Johansson, B.

    1979-01-01

    The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium.......The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium....

  6. Atomic bonding between metal and graphene

    KAUST Repository

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

    2013-01-01

    and graphene, agreeing well with density functional theory studies. Single Cr atoms are located in the valleys of a zigzag edge, and few-atom ensembles preferentially form atomic chains by self-assembly. Low migration barriers lead to rich dynamics of metal

  7. Highly Dense Isolated Metal Atom Catalytic Sites

    DEFF Research Database (Denmark)

    Chen, Yaxin; Kasama, Takeshi; Huang, Zhiwei

    2015-01-01

    -ray diffraction. A combination of electron microscopy images with X-ray absorption spectra demonstrated that the silver atoms were anchored on five-fold oxygen-terminated cavities on the surface of the support to form highly dense isolated metal active sites, leading to excellent reactivity in catalytic oxidation......Atomically dispersed noble-metal catalysts with highly dense active sites are promising materials with which to maximise metal efficiency and to enhance catalytic performance; however, their fabrication remains challenging because metal atoms are prone to sintering, especially at a high metal...... loading. A dynamic process of formation of isolated metal atom catalytic sites on the surface of the support, which was achieved starting from silver nanoparticles by using a thermal surface-mediated diffusion method, was observed directly by using in situ electron microscopy and in situ synchrotron X...

  8. Improvement Design of an Existing Atomized Kerosene Stove for ...

    African Journals Online (AJOL)

    The existing atomized kerosene stove being used in some households in Nigeria does not give room for primary air fuel mixture but secondary one before combustion. This in turn leads to higher specific fuel consumption and ultimately lower thermal efficiency (resulting from low combustion efficiency) of the stove. In order ...

  9. Atomization process for metal powder

    International Nuclear Information System (INIS)

    Lagutkin, Stanislav; Achelis, Lydia; Sheikhaliev, Sheikhali; Uhlenwinkel, Volker; Srivastava, Vikas

    2004-01-01

    A new atomization process has been developed, which combines pressure and gas atomization. The melt leaves the pressure nozzle as a hollow thin film cone. After the pre-filming step, the melt is atomized by a gas stream delivered by a ring nozzle. The objectives of this investigation are to achieve a narrow size distribution and low specific gas consumption compared to conventional gas atomization techniques. Both lead to a higher efficiency and low costs. Tin and some alloys have been atomized successfully with this technique. The mass median diameters from different experiments are between 20 and 100 μm. Sieving analysis of the tin powder shows close particle size distributions

  10. Atomic absorption spectrometry using tungsten and molybdenum tubes as metal atomizer

    International Nuclear Information System (INIS)

    Kaneco, Satoshi; Katsumata, Hideyuki; Ohta, Kiyohisa; Suzuki, Tohru

    2007-01-01

    We have developed a metal tube atomizer for the electrothermal atomization atomic absorption spectrometry (ETA-AAS). Tungsten, molybdenum, platinum tube atomizers were used as the metal atomizer for ETA-AAS. The atomization characteristics of various metals using these metal tube atomizers were investigated. The effects of heating rate of atomizer, atomization temperature, pyrolysis temperature, argon purge gas flow rate and hydrogen addition on the atomic absorption signal were investigated for the evaluation of atomization characteristics. Moreover, ETA-AAS with metal tube atomizer has been combined with the slurry-sampling techniques. Ultrasonic slurry-sampling ETA-AAS with metal tube atomizer were effective for the determination of trace metal elements in biological materials, calcium drug samples, herbal medicine samples, vegetable samples and fish samples. Furthermore, a preconcentration method of trace metals involving adsorption on a metal wire has been applied to ETA-AAS with metal tube atomizer. (author)

  11. Metal powder production by gas atomization

    Science.gov (United States)

    Ting, E. Y.; Grant, N. J.

    1986-01-01

    The confined liquid, gas-atomization process was investigated. Results from a two-dimensional water model showed the importance of atomization pressure, as well as delivery tube and atomizer design. The atomization process at the tip of the delivery tube was photographed. Results from the atomization of a modified 7075 aluminum alloy yielded up to 60 wt pct. powders that were finer than 45 microns in diameter. Two different atomizer designs were evaluated. The amount of fine powders produced was correlated to a calculated gas-power term. An optimal gas-power value existed for maximized fine powder production. Atomization at gas-power greater than or less than this optimal value produced coarser powders.

  12. Mechanism of yttrium atom formation in electrothermal atomization from metallic and metal-carbide surfaces of a heated graphite atomizer in atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Wahab, H.S.; Chakrabarti, C.L.

    1981-01-01

    Mechanism of Y atom formation from pyrocoated graphite, tantalum and tungsten metal surfaces of a graphite tube atomizer has been studied and a mechanism for the formation for Y atoms is proposed for the first time. (author)

  13. Existence of hexachlorocerates (4) of alkali metals

    Energy Technology Data Exchange (ETDEWEB)

    Kiselev, Yu.M.; Filatov, I.Yu.; Popov, A.I.; Goryachenkova, S.A.; Martynenko, L.I.; Spitsyn, V.I. (Moskovskij Gosudarstvennyj Univ. (USSR))

    1985-01-01

    A possibility has been studied to prepare alkali metal hexachlorocerates (4) of the composition M/sub 2/CeCl/sub 6/ (M=Li, Na, K, Rb) according to the reaction 2MX + fH/sub 2/CeCl/sub 6/'' ..-->.. 2HX + M/sub 2/CeCl/sub 6/ (X=Cl/sup -/, NO/sub 3//sup -/). Using X-ray phase analysis and low-temperature hTA it has been shown, that under experimental conditions (-65 deg C) the rubidium-cerium chlorocomplex is formed, in which Ce is present in the form of Ce(4). The complex is unstable at approximately 20 deg C and under the effect of moisture gets hydrolyzed with the formation of Ce(3) derivatives. Isomorphism of Rb and Cs hexachlorocerates (4) is established. According to the data of the low-temperature DTA, the authors failed to prepare Li, Na, K hexachlorocerates (4).

  14. Ultrahigh stability of atomically thin metallic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Cao, C. R.; Huang, K. Q.; Zhao, N. J.; Sun, Y. T.; Bai, H. Y.; Gu, L., E-mail: l.gu@iphy.ac.cn, E-mail: dzheng@iphy.ac.cn, E-mail: whw@iphy.ac.cn; Zheng, D. N., E-mail: l.gu@iphy.ac.cn, E-mail: dzheng@iphy.ac.cn, E-mail: whw@iphy.ac.cn; Wang, W. H., E-mail: l.gu@iphy.ac.cn, E-mail: dzheng@iphy.ac.cn, E-mail: whw@iphy.ac.cn [Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)

    2014-07-07

    We report the fabrication and study of thermal stability of atomically thin ZrCu-based metallic glass films. The ultrathin films exhibit striking dynamic properties, ultrahigh thermal stability, and unique crystallization behavior with discrete crystalline nanoparticles sizes. The mechanisms for the remarkable high stability and crystallization behaviors are attributed to the dewetting process of the ultrathin film. We demonstrated a promising avenue for understanding some fundamental issues such as glassy structure, crystallization, deformation, and glass formation through atomic resolution imaging of the two dimensional like metallic glasses.

  15. Living Colloidal Metal Particles from Solvated Metal Atoms. Clustering of Metal Atoms in Organic Media 15.

    Science.gov (United States)

    1986-09-23

    attributed to these solutions, especially toward heart disease. And in 1618 Antoni published Panacea Aurea : Auro Potabile 4 which centered on the...probably a slow process (discussed next under the electrophoresis section ). Electrophoresis: Electrophoresis, the movement of charged particles in...electrical properties. Experimental Section Preparation of a Typical Au-Acetone Colloid The metal atom reactor has been described previo sly. 3 9 ’ 5 9 ’ 6 0

  16. Atomic defects and diffusion in metals

    International Nuclear Information System (INIS)

    Siegel, R.W.

    1981-11-01

    The tracer self-diffusion data for fcc and refractory bcc metals are briefly reviewed with respect to (i) the available monovacancy formation and migration properties and (ii) the high-temperature diffusion enhancement above that expected for mass transport via atomic exchange with monovacancies. While the atomic-defect mechanism for low-temperature self-diffusion can be reliably attributed to monovacancies, the mechanisms responsible for high-temperature mass transport are not so easily defined at this time; both divacancies and interstitials must be seriously considered. Possibilities for improving our understanding in this area are discussed. 68 references, 7 figures

  17. Self-interstitial atoms in metals

    International Nuclear Information System (INIS)

    Schilling, W.

    1978-01-01

    The present state of knowledge and understanding of the properties of self-interstitial atoms (SIAs) in metals is reviewed. Special emphasis is given to a discussion of the structure of SIAs and those properties which relate to structure such as relaxation volumes, elastic polarizabilities, defect vibrations, geometry of jump processes, and elastic interactions. The present experimental status with respect to these properties is summarized, and the basic theoretical concepts for their understanding are presented as simply as possible. (Auth.)

  18. 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

  19. Metallic hydrogen: The most powerful rocket fuel yet to exist

    Energy Technology Data Exchange (ETDEWEB)

    Silvera, Isaac F [Lyman Laboratory of Physics, Harvard University, Cambridge MA 02138 (United States); Cole, John W, E-mail: silvera@physics.harvard.ed [NASA MSFC, Huntsville, AL 35801 (United States)

    2010-03-01

    Wigner and Huntington first predicted that pressures of order 25 GPa were required for the transition of solid molecular hydrogen to the atomic metallic phase. Later it was predicted that metallic hydrogen might be a metastable material so that it remains metallic when pressure is released. Experimental pressures achieved on hydrogen have been more than an order of magnitude higher than the predicted transition pressure and yet it remains an insulator. We discuss the applications of metastable metallic hydrogen to rocketry. Metastable metallic hydrogen would be a very light-weight, low volume, powerful rocket propellant. One of the characteristics of a propellant is its specific impulse, I{sub sp}. Liquid (molecular) hydrogen-oxygen used in modern rockets has an Isp of {approx}460s; metallic hydrogen has a theoretical I{sub sp} of 1700s. Detailed analysis shows that such a fuel would allow single-stage rockets to enter into orbit or carry economical payloads to the moon. If pure metallic hydrogen is used as a propellant, the reaction chamber temperature is calculated to be greater than 6000 K, too high for currently known rocket engine materials. By diluting metallic hydrogen with liquid hydrogen or water, the reaction temperature can be reduced, yet there is still a significant performance improvement for the diluted mixture.

  20. Spectra of matrix isolated metal atoms and clusters

    International Nuclear Information System (INIS)

    Meyer, B.

    1977-01-01

    The matrix isolation spectra of all of the 40 presently known atomic metal species show strong matrix effects. The transition energies are increased, and the bands are broad and exhibit splitting of sublevels which are degenerate in the gas phase. Several models have been proposed for splitting of levels, but basic effects are not yet understood, and spectra cannot be predicted, yet it is possible to correlate gas phase and matrix in many of the systems. Selective production of diatomics and clusters via thermal and optical annealing of atomic species can be monitored by optical spectra, but yields spectroscopically complex systems which, however, especially in the case of transition metals, can be used as precursors in novel chemical reactions. A combination of absorption, emission, ir, Raman, ESR, and other methods is now quickly yielding data which will help correlate the increasing wealth of existing data. 55 references, 6 figures

  1. Atomically Precise Metal Nanoclusters for Catalytic Application

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Rongchao [Carnegie Mellon Univ., Pittsburgh, PA (United States)

    2016-11-18

    The central goal of this project is to explore the catalytic application of atomically precise gold nanoclusters. By solving the total structures of ligand-protected nanoclusters, we aim to correlate the catalytic properties of metal nanoclusters with their atomic/electronic structures. Such correlation unravel some fundamental aspects of nanocatalysis, such as the nature of particle size effect, origin of catalytic selectivity, particle-support interactions, the identification of catalytically active centers, etc. The well-defined nanocluster catalysts mediate the knowledge gap between single crystal model catalysts and real-world conventional nanocatalysts. These nanoclusters also hold great promise in catalyzing certain types of reactions with extraordinarily high selectivity. These aims are in line with the overall goals of the catalytic science and technology of DOE and advance the BES mission “to support fundamental research to understand, predict, and ultimately control matter and energy at the level of electrons, atoms, and molecules”. Our group has successfully prepared different sized, robust gold nanoclusters protected by thiolates, such as Au25(SR)18, Au28(SR)20, Au38(SR)24, Au99(SR)42, Au144(SR)60, etc. Some of these nanoclusters have been crystallographically characterized through X-ray crystallography. These ultrasmall nanoclusters (< 2 nm diameter) exhibit discrete electronic structures due to quantum size effect, as opposed to quasicontinuous band structure of conventional metal nanoparticles or bulk metals. The available atomic structures (metal core plus surface ligands) of nanoclusters serve as the basis for structure-property correlations. We have investigated the unique catalytic properties of nanoclusters (i.e. not observed in conventional nanogold catalysts) and revealed the structure-selectivity relationships. Highlights of our

  2. A library of atomically thin metal chalcogenides.

    Science.gov (United States)

    Zhou, Jiadong; Lin, Junhao; Huang, Xiangwei; Zhou, Yao; Chen, Yu; Xia, Juan; Wang, Hong; Xie, Yu; Yu, Huimei; Lei, Jincheng; Wu, Di; Liu, Fucai; Fu, Qundong; Zeng, Qingsheng; Hsu, Chuang-Han; Yang, Changli; Lu, Li; Yu, Ting; Shen, Zexiang; Lin, Hsin; Yakobson, Boris I; Liu, Qian; Suenaga, Kazu; Liu, Guangtong; Liu, Zheng

    2018-04-01

    Investigations of two-dimensional transition-metal chalcogenides (TMCs) have recently revealed interesting physical phenomena, including the quantum spin Hall effect 1,2 , valley polarization 3,4 and two-dimensional superconductivity 5 , suggesting potential applications for functional devices 6-10 . However, of the numerous compounds available, only a handful, such as Mo- and W-based TMCs, have been synthesized, typically via sulfurization 11-15 , selenization 16,17 and tellurization 18 of metals and metal compounds. Many TMCs are difficult to produce because of the high melting points of their metal and metal oxide precursors. Molten-salt-assisted methods have been used to produce ceramic powders at relatively low temperature 19 and this approach 20 was recently employed to facilitate the growth of monolayer WS 2 and WSe 2 . Here we demonstrate that molten-salt-assisted chemical vapour deposition can be broadly applied for the synthesis of a wide variety of two-dimensional (atomically thin) TMCs. We synthesized 47 compounds, including 32 binary compounds (based on the transition metals Ti, Zr, Hf, V, Nb, Ta, Mo, W, Re, Pt, Pd and Fe), 13 alloys (including 11 ternary, one quaternary and one quinary), and two heterostructured compounds. We elaborate how the salt decreases the melting point of the reactants and facilitates the formation of intermediate products, increasing the overall reaction rate. Most of the synthesized materials in our library are useful, as supported by evidence of superconductivity in our monolayer NbSe 2 and MoTe 2 samples 21,22 and of high mobilities in MoS 2 and ReS 2 . Although the quality of some of the materials still requires development, our work opens up opportunities for studying the properties and potential application of a wide variety of two-dimensional TMCs.

  3. Photoionization microscopy of hydrogen atom near a metal surface

    International Nuclear Information System (INIS)

    Yang Hai-Feng; Wang Lei; Liu Xiao-Jun; Liu Hong-Ping

    2011-01-01

    We have studied the ionization of Rydberg hydrogen atom near a metal surface with a semiclassical analysis of photoionization microscopy. Interference patterns of the electron radial distribution are calculated at different scaled energies above the classical saddle point and at various atom—surface distances. We find that different types of trajectories contribute predominantly to different manifolds in a certain interference pattern. As the scaled energy increases, the structure of the interference pattern evolves smoothly and more types of trajectories emerge. As the atom approaches the metal surface closer, there are more types of trajectories contributing to the interference pattern as well. When the Rydberg atom comes very close to the metal surface or the scaled energy approaches the zero field ionization energy, the potential induced by the metal surface will make atomic system chaotic. The results also show that atoms near a metal surface exhibit similar properties like the atoms in the parallel electric and magnetic fields. (atomic and molecular physics)

  4. Atomic spectrometry based on metallic tube atomizers heated by flame: Innovative strategies from fundamentals to analysis

    International Nuclear Information System (INIS)

    Arruda, Marco Aurelio Zezzi; Figueiredo, Eduardo Costa

    2009-01-01

    This review describes recent developments in atomic absorption spectrometry using metallic tube atomizers heated by flames. Sample introduction in spray or gaseous form is emphasized, describing some proposed systems for this task and the fundamentals involved in each context. The latest challenges and future possibilities for use of metallic tubes in atomic/mass spectrometry are also considered.

  5. Metal screen retention for thoron daughter free atoms and atoms attached to condensation nuclei

    International Nuclear Information System (INIS)

    Cash, W.; Webb, J.; Fitts, D.; Skrable, K.W.; Chabot, G.E.

    1978-01-01

    Metal support screens available in a 47 mm commercial filter holder (model F3052-4, available from Scientific Products, Bedford, MA) assembly were tested for retention of thoron daughter atoms and atoms attached to condensation nuclei as a function of the flow rate of the carrier air stream. Sources of Pb-212 were generated on the surface of a metal disk by exposing the disk to thoron emanation generated from a special preparation of Th-228. This source of Pb-212, in transient equilibrium with its daughters, was placed in a flow through chamber connected in series to two of the metal screens backed by a glass fiber filter. Most of the recoil product radioactivity emitted from the Pb-212 source and collected on the screens was due to single atoms of Tl-208, which is born by alpha decay of Bi-212 with a recoil energy of 116 keV. Some free atoms of Bi-212 were also observed. Alpha autoradiographs of Filter samples placed on the downstream side of the two metal screens gave proof of the existence of Pb-212 aggregates through their alpha star images. These aggregate recoil particles were found to have a much higher penetration through the screens than free atoms of Tl-208 and Bi-212. Penetration of Tl-208 atoms and ions decreased exponentially as the inverse of the carrier air flow rate. Penetration varied from 0.047 at 0.088 cfm to 0.661 at 2.47 cfm. Atoms of Pb-212 attached to condensation nuclei were obtained by passing thoron into a reaction chamber containing naturally occurring condensation nuclei from the laboratory. The retention for these attached species varied both as a function of the flow rate and the age of the aerosol. The maximum retention varied from 0.525% at 6.38 cfm to 3.5% at 0.636 cfm for respective delay times of 120 and 30 minutes post the introduction of the thoron into the reaction chamber. A system consisting of a single screen backed by a glass fiber filter may be used to obtain the numbers of radon or thoron daughter free atoms and attached

  6. Self-excitation of Rydberg atoms at a metal surface

    DEFF Research Database (Denmark)

    Bordo, Vladimir

    2017-01-01

    The novel effect of self-excitation of an atomic beam propagating above a metal surface is predicted and a theory is developed. Its underlying mechanism is positive feedback provided by the reflective surface for the atomic polarization. Under certain conditions the atomic beam flying in the near...... field of the metal surface acts as an active device that supports sustained atomic dipole oscillations, which generate, in their turn, an electromagnetic field. This phenomenon does not exploit stimulated emission and therefore does not require population inversion in atoms. An experiment with Rydberg...... atoms in which this effect should be most pronounced is proposed and the necessary estimates are given....

  7. First-principles studies on 3d transition metal atom adsorbed twin graphene

    Science.gov (United States)

    Li, Lele; Zhang, Hong; Cheng, Xinlu; Miyamoto, Yoshiyuki

    2018-05-01

    Twin graphene is a new two-dimensional semiconducting carbon allotrope which is proposed recently. The structural, magnetic and electronic properties are investigated for 3d transition metal (TM) atom adsorbed twin graphene by means of GGA+U calculations. The results show most of single 3d transition metal atom except Zn can make twin graphene magnetization. The adsorption of single TM atom can also make the twin graphene systems turn to half metal (V adsorption), half-semiconductor (Fe adsorption) or metal (Sc, Cr, Mn, Co and Cu adsorption). The semiconducting nature still exists for Ti, Ni and Zn adsorption. All the 3d TM adatoms belong to n-type doping for transferring charge to the neighboring C atoms and have strong covalent bond with these C atoms. The influence of Hubbard U value on half-metallic V adsorbed system is also considered. As the U increases, the system can gradually transform from metal to half metal and metal. The effect of the coverage is investigated for two TM atoms (Sc-Fe) adsorption, too. We can know TM atoms adsorbed twin graphene have potentials to be spintronic device and nanomagnets from the results.

  8. Ab initio theory of noble gas atoms in bcc transition metals.

    Science.gov (United States)

    Jiang, Chao; Zhang, Yongfeng; Gao, Yipeng; Gan, Jian

    2018-06-18

    Systematic ab initio calculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe). Our charge density analysis indicates that the strong polarization of nearest-neighbor metal atoms by noble gas interstitials is the electronic origin of their high formation energies. Such polarization becomes more significant with an increasing gas atom size and interstitial charge density in the host bcc metal, which explains the similar trend followed by the unrelaxed formation energies of noble gas interstitials. Upon allowing for local relaxation, nearby metal atoms move farther away from gas interstitials in order to decrease polarization, albeit at the expense of increasing the elastic strain energy. Such atomic relaxation is found to play an important role in governing both the energetics and site preference of noble gas atoms in bcc metals. Our most notable finding is that the fully relaxed formation energies of noble gas interstitials are strongly correlated with the elastic shear modulus of the bcc metal, and the physical origin of this unexpected correlation has been elucidated by our theoretical analysis based on the effective-medium theory. The kinetic behavior of noble gas atoms and their interaction with pre-existing vacancies in bcc transition metals have also been discussed in this work.

  9. Long-range interactions among three alkali-metal atoms

    International Nuclear Information System (INIS)

    Marinescu, M.; Starace, A.F.

    1996-01-01

    The long-range asymptotic form of the interaction potential surface for three neutral alkali-metal atoms in their ground states may be expressed as an expansion in inverse powers of inter-nuclear distances. The first leading powers are proportional to the dispersion coefficients for pairwise atomic interactions. They are followed by a term responsible for a three body dipole interaction. The authors results consist in evaluation of the three body dipole interaction coefficient between three alkali-metal atoms. The generalization to long-range n atom interaction terms will be discussed qualitatively

  10. Controlled Fabrication of Metallic Electrodes with Atomic Separation

    DEFF Research Database (Denmark)

    Morpurgo, A.; Robinson, D.; M. Marcus, C.

    1998-01-01

    We report a new technique for fabricating metallic electrodes on insulating substrates with separations on the 1 nm scale. The fabrication technique, which combines lithographic and electrochemical methods, provides atomic resolution without requiring sophisticated instrumentation. The process is...

  11. Momentum densities and Compton profiles of alkali-metal atoms

    Indian Academy of Sciences (India)

    Abstract. It is assumed that the dynamics of valence electrons of alkali-metal atoms can be well accounted for by a quantum-defect theoretic model while the core electrons may be supposed to move in a self-consistent field. This model is used to study the momentum properties of atoms from. 3Li to 37Rb. The numerical ...

  12. Electromigration of single metal atoms observed by scanning tunneling microscopy

    NARCIS (Netherlands)

    Braun, K.-F.; Soe, W.H.; Flipse, C.F.J.

    2007-01-01

    The authors show in this letter that single metal atoms on a Ni(111) surface can be pushed by electromigration forces from a scanning tunneling microscope tip. This repulsive interaction is obsd. over a length scale of 6 nm. While for voltages above -300 mV the atoms are pulled by the microscope

  13. Formation and properties of metal-oxygen atomic chains

    DEFF Research Database (Denmark)

    Thijssen, W.H.A.; Strange, Mikkel; de Brugh, J.M.J.A.

    2008-01-01

    of longer atomic chains. The mechanical and electrical properties of these diatomic chains have been investigated by determining local vibration modes of the chain and by measuring the dependence of the average chain-conductance on the length of the chain. Additionally, we have performed calculations......Suspended chains consisting of single noble metal and oxygen atoms have been formed. We provide evidence that oxygen can react with and be incorporated into metallic one-dimensional atomic chains. Oxygen incorporation reinforces the linear bonds in the chain, which facilitates the creation...

  14. Removal of foreign atoms from a metal surface bombarded with fast atomic particles

    Energy Technology Data Exchange (ETDEWEB)

    Dolotov, S.K.; Evstigneev, S.A.; Luk' yanov, S.Yu.; Martynenko, Yu.V.; Chicherov, V.M.

    1976-07-01

    A metal surface coated with foreign atoms was irradiated with periodically repeating ion current pulses. The energy of the ions bombarding the target was 20 to 30 keV, and inert gas ions were used. A study of the time dependences of the current of the dislodged foreign atoms showed that the rate of their removal from the target surface is determined by the sputtering coefficient of the substrate metal.

  15. Removal of foreign atoms from a metal surface bombarded with fast atomic particles

    International Nuclear Information System (INIS)

    Dolotov, S.K.; Evstigneev, S.A.; Luk'yanov, S.Yu.; Martynenko, Yu.V.; Chicherov, V.M.

    A metal surface coated with foreign atoms was irradiated with periodically repeating ion current pulses. The energy of the ions bombarding the target was 20 to 30 keV, and inert gas ions were used. A study of the time dependences of the current of the dislodged foreign atoms showed that the rate of their removal from the target surface is determined by the sputtering coefficient of the substrate metal

  16. Metal-halide lamp design: atomic and molecular data needed

    International Nuclear Information System (INIS)

    Lapatovich, Walter P

    2009-01-01

    Metal-halide lamps are a subset of high intensity discharge (HID) lamps so named because of their high radiance. These lamps are low temperature (∼0.5 eV), weakly ionized plasmas sustained in refractory but light transmissive envelopes by the passage of electric current through atomic and molecular vapors. For commercial applications, the conversion of electric power to light must occur with good efficiency and with sufficient spectral content throughout the visible (380-780 nm) to permit the light so generated to render colors comparable to natural sunlight. This is achieved by adding multiple metals to a basic mercury discharge. Because the vapor pressure of most metals is very much lower than mercury itself, metal-halide salts of the desired metals, having higher vapor pressures, are used to introduce the material into the basic discharge. The metal compounds are usually polyatomic iodides, which vaporize and subsequently dissociate as they diffuse into the bulk plasma. Metals with multiple visible transitions are necessary to achieve high photometric efficiency (efficacy) and good color. Compounds of Sc, Dy, Ho, Tm, Ce, Pr, Yb and Nd are commonly used. The electrons, atoms and radicals are in local thermodynamic equilibrium (LTE), but not with the radiation field. Strong thermal (10 6 K m -1 ) and density gradients are sustained in the discharge. Atomic radiation produced in the high-temperature core transits through colder gas regions where it interacts with cold atoms and un-dissociated molecules before exiting the lamp. Power balance and spectral output of the lamp are directly affected by the strength of atomic transitions. Attempts to simulate the radiative output of functional metal-halide lamps have been successful only in very simple cases. More data (e.g. the atomic transition probabilities of Ce i) are necessary to improve lamp performance, to select appropriate radiators and in scaling the lamp geometry to various wattages for specific applications.

  17. Charge transfer between hydrogen(deuterium) ions and atoms in metal vapors

    International Nuclear Information System (INIS)

    Alvarez T, I.; Cisneros G, C.

    1981-01-01

    The current state of the experiments on charge transfer between hydrogen (deuterium) ions and atoms in metal vapors are given. Emphasis is given to describing different experimental techniques. The results of calculations if available, are compared with existing experimental data. (author)

  18. Polarizabilities and hyperpolarizabilities of the alkali metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Fuentealba, P. (Chile Univ., Santiago (Chile). Departamento de Fisica and Centro de Mecanica Cuantica Aplicada (CMCA)); Reyes, O. (Chile Univ., Santiago (Chile). Dept. de Fisica)

    1993-08-14

    The electric static dipole polarizability [alpha], quadrupole polarizability C, dipole-quadrupole polarizability B, and the second dipole hyperpolarizability [gamma] have been calculated for the alkali metal atoms in the ground state. The results are based on a pseudopotential which is able to incorporate the very important core-valence correlation effect through a core polarization potential, and, in an empirical way, the main relativistic effects. The calculated properties compare very well with more elaborated calculations for the Li atom, excepting the second hyperpolarizability [gamma]. For the other atoms, there is neither theoretical nor experimental information about most of the higher polarizabilities. Hence, the results of this paper should be seen as a first attempt to give a complete account of the series expansion of the interaction energy of an alkali metal atom and a static electric field. (author).

  19. Polarizabilities and hyperpolarizabilities of the alkali metal atoms

    International Nuclear Information System (INIS)

    Fuentealba, P.; Reyes, O.

    1993-01-01

    The electric static dipole polarizability α, quadrupole polarizability C, dipole-quadrupole polarizability B, and the second dipole hyperpolarizability γ have been calculated for the alkali metal atoms in the ground state. The results are based on a pseudopotential which is able to incorporate the very important core-valence correlation effect through a core polarization potential, and, in an empirical way, the main relativistic effects. The calculated properties compare very well with more elaborated calculations for the Li atom, excepting the second hyperpolarizability γ. For the other atoms, there is neither theoretical nor experimental information about most of the higher polarizabilities. Hence, the results of this paper should be seen as a first attempt to give a complete account of the series expansion of the interaction energy of an alkali metal atom and a static electric field. (author)

  20. Momentum densities and Compton profiles of alkali-metal atoms

    Indian Academy of Sciences (India)

    It is assumed that the dynamics of valence electrons of alkali-metal atoms can be well accounted for by a quantum-defect theoretic model while the core electrons may be supposed to move in a self-consistent field. This model is used to study the momentum properties of atoms from 3Li to 37Rb. The numerical results ...

  1. Inner-shell excitation of alkali-metal atoms

    International Nuclear Information System (INIS)

    Tiwary, S.N.

    1987-06-01

    Inner-shell excitation of alkali-metal atoms, which leads to auto-ionization, is reviewed. The validity of quantum mechanical approximation is analyzed and the importance of exchange and correlation is demonstrated. Basic difficulties in making accurate calculations for inner-shell excitation process are discussed. Suggestions are made for further study of inner-shell process in atoms and ions. (author). 26 refs, 4 figs, 1 tab

  2. Metal nanoparticles via the atom-economy green approach.

    Science.gov (United States)

    Kalidindi, Suresh Babu; Sanyal, Udishnu; Jagirdar, Balaji R

    2010-05-03

    Metal nanoparticles (NPs) of Cu (air-stable), Ag, and Au have been prepared using an atom-economy green approach. Simple mechanical stirring of solid mixtures (no solvent) of a metal salt and ammonia borane at 60 degrees C resulted in the formation of metal NPs. In this reaction, ammonia borane is transformed into a BNH(x) polymer, which protects the NPs formed and halts their growth. This results in the formation of the BNH(x) polymer protected monodisperse NPs. Thus, ammonia borane used in these reactions plays a dual role (reducing agent and precursor for the stabilizing agent).

  3. 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

  4. Single-Atom Catalysts of Precious Metals for Electrochemical Reactions.

    Science.gov (United States)

    Kim, Jiwhan; Kim, Hee-Eun; Lee, Hyunjoo

    2018-01-10

    Single-atom catalysts (SACs), in which metal atoms are dispersed on the support without forming nanoparticles, have been used for various heterogeneous reactions and most recently for electrochemical reactions. In this Minireview, recent examples of single-atom electrocatalysts used for the oxygen reduction reaction (ORR), hydrogen oxidation reaction (HOR), hydrogen evolution reaction (HER), formic acid oxidation reaction (FAOR), and methanol oxidation reaction (MOR) are introduced. Many density functional theory (DFT) simulations have predicted that SACs may be effective for CO 2 reduction to methane or methanol production while suppressing H 2 evolution, and those cases are introduced here as well. Single atoms, mainly Pt single atoms, have been deposited on TiN or TiC nanoparticles, defective graphene nanosheets, N-doped covalent triazine frameworks, graphitic carbon nitride, S-doped zeolite-templated carbon, and Sb-doped SnO 2 surfaces. Scanning transmission electron microscopy, extended X-ray absorption fine structure measurement, and in situ infrared spectroscopy have been used to detect the single-atom structure and confirm the absence of nanoparticles. SACs have shown high mass activity, minimizing the use of precious metal, and unique selectivity distinct from nanoparticle catalysts owing to the absence of ensemble sites. Additional features that SACs should possess for effective electrochemical applications were also suggested. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Experimental and theoretical studies of metal vapor atoms

    International Nuclear Information System (INIS)

    Whitfield, S.B.; Wehlitz, Ralf; Martins, Michael

    2004-01-01

    Employing electron spectrometry in conjunction with tuneable synchrotron radiation, we will present a detailed examination of the photoionization dynamics of selected metal vapor atoms. In particular, this paper will focus on the relative partial cross sections of the atomic Li K-shell main and satellite (ionization with excitation) photoelectron lines in the region of the strong 1snln'l' autoionizing transitions, the atomic Sc 3d, 4s main and satellite photoelectron lines in the region of the 3p→3d giant resonance, and also the atomic Fe 3d, 4s main and satellite photoelectron lines in the same resonance region. Our experimental data for Sc and Fe will be compared to our state-of-the-art calculations based on the superposition of configuration method developed by Cowan (The Theory of Atomic Structure and Spectra. University of California Berkeley Press, Berkeley and Los Angeles, 1981). Our partial cross section measurements for Li and Sc will be complemented with measurements of the angular distribution parameter, β. In addition, our Li data will also be compared with recent R-matrix calculations (Phys. Rev. 57 (1998) 1045). In the case of Fe, we will also address the term dependent behavior of the partial cross sections on resonance. These results will highlight what can be achieved with today's technology and point the way towards future endeavors in the study of the photoionization dynamics of open-shell metal vapor atoms

  6. Shuttling single metal atom into and out of a metal nanoparticle.

    Science.gov (United States)

    Wang, Shuxin; Abroshan, Hadi; Liu, Chong; Luo, Tian-Yi; Zhu, Manzhou; Kim, Hyung J; Rosi, Nathaniel L; Jin, Rongchao

    2017-10-10

    It has long been a challenge to dope metal nanoparticles with a specific number of heterometal atoms at specific positions. This becomes even more challenging if the heterometal belongs to the same group as the host metal because of the high tendency of forming a distribution of alloy nanoparticles with different numbers of dopants due to the similarities of metals in outmost electron configuration. Herein we report a new strategy for shuttling a single Ag or Cu atom into a centrally hollow, rod-shaped Au 24 nanoparticle, forming AgAu 24 and CuAu 24 nanoparticles in a highly controllable manner. Through a combined approach of experiment and theory, we explain the shuttling pathways of single dopants into and out of the nanoparticles. This study shows that the single dopant is shuttled into the hollow Au 24 nanoparticle either through the apex or side entry, while shuttling a metal atom out of the Au 25 to form the Au 24 nanoparticle occurs mainly through the side entry.Doping a metal nanocluster with heteroatoms dramatically changes its properties, but it remains difficult to dope with single-atom control. Here, the authors devise a strategy to dope single atoms of Ag or Cu into hollow Au nanoclusters, creating precise alloy nanoparticles atom-by-atom.

  7. Functionalised metal-organic frameworks : A novel approach to stabilising single metal atoms

    NARCIS (Netherlands)

    Szilagyi, P.A.; Rogers, D. M.; Zaiser, I.; Callini, E; Turner, Stuart; Borgschulte, A; Züttel, A.; Geerlings, J.J.C.; Hirscher, M; Dam, B.

    2017-01-01

    We have investigated the potential of metal-organic frameworks for immobilising single atoms of transition metals using a model system of Pd supported on NH2-MIL-101(Cr). Our transmission electron microscopy and in situ Raman spectroscopy results give evidence for the first time that

  8. A new atomization cell for trace metal determinations by tungsten coil atomic spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Donati, G.L., E-mail: georgedonati@yahoo.com.br [Department of Chemistry, Wake Forest University, Winston-Salem, NC 27109 (United States); Wildman, R.B.; Jones, B.T. [Department of Chemistry, Wake Forest University, Winston-Salem, NC 27109 (United States)

    2011-02-28

    A new metallic atomization cell is used for trace metal determinations by tungsten coil atomic absorption spectrometry and tungsten coil atomic emission spectrometry. Different protecting gas mixtures are evaluated to improve atomic emission signals. Ar, N{sub 2}, CO{sub 2} and He are used as solvents, and H{sub 2} and C{sub 2}H{sub 2} as solutes. A H{sub 2}/Ar mixture provided the best results. Parameters such as protecting gas flow rate and atomization current are also optimized. The optimal conditions are used to determine the figures of merit for both methods and the results are compared with values found in the literature. The new cell provides a better control of the radiation reaching the detector and a small, more isothermal environment around the atomizer. A more concentrated atomic cloud and a smaller background signal result in lower limits of detection using both methods. Cu (324.7 nm), Cd (228.8 nm) and Sn (286.3 nm) determined by tungsten coil atomic absorption spectrometry presented limits of detection as low as 0.6, 0.1, and 2.2 {mu}g L{sup -1}, respectively. For Cr (425.4 nm), Eu (459.4 nm) and Sr (460.7 nm) determined by tungsten coil atomic emission spectrometry, limits of detection of 4.5, 2.5, and 0.1 {mu}g L{sup -1} were calculated. The method is used to determine Cu, Cd, Cr and Sr in a water standard reference material. Results for Cu, Cd and Cr presented no significant difference from reported values in a 95% confidence level. For Sr, a 113% recovery was obtained.

  9. First row transition metal atoms embedded in multivacancies in a rippled graphene system

    Science.gov (United States)

    Mombrú, Dominique; Faccio, Ricardo; Mombrú, Alvaro W.

    2018-03-01

    Ab-initio calculations based on density functional theory (DFT) have been performed to study systems where a first row transition metal atom is embedded in a rippled graphene due to the existence of an 8-order multivacancy. In addition to these cases, also the inclusion of a zinc atom, with a 3d10 electron configuration, was also studied. Structural distortions and magnetic response for each system were studied. A correlation was found for the magnitude of the rippling and the distortion in the vacancy. Variation in the trends was found for Cu and Zn cases, which were explained on the basis of the filling of the 3dx2-y2 orbital. All the systems exhibit lower magnetic moment in comparison to the metal-less system. The quenching of the magnetic moment due to the carbon atoms in the vacancy is observed for Sc and Cu.

  10. Clustered field evaporation of metallic glasses in atom probe tomography

    International Nuclear Information System (INIS)

    Zemp, J.; Gerstl, S.S.A.; Löffler, J.F.; Schönfeld, B.

    2016-01-01

    Field evaporation of metallic glasses is a stochastic process combined with spatially and temporally correlated events, which are referred to as clustered evaporation (CE). This phenomenon is investigated by studying the distance between consecutive detector hits. CE is found to be a strongly localized phenomenon (up to 3 nm in range) which also depends on the type of evaporating ions. While a similar effect in crystals is attributed to the evaporation of crystalline layers, CE of metallic glasses presumably has a different – as yet unknown – physical origin. The present work provides new perspectives on quantification methods for atom probe tomography of metallic glasses. - Highlights: • Field evaporation of metallic glasses is heterogeneous on a scale of up to 3 nm. • Amount of clustered evaporation depends on ion species and temperature. • Length scales of clustered evaporation and correlative evaporation are similar.

  11. First-principles simulations on the new hybrid phases of germanene with alkali metal atoms coverage

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Jianmei [Hunan Key Laboratory for Computation and Simulation in Science and Engineering, School of Mathematics and Computational Science, Xiangtan University, Hunan 411105 (China); Tang, Chan; Zhong, Jianxin [Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronic Engineering, Xiangtan University, Hunan 411105 (China); Mao, Yuliang, E-mail: ylmao@xtu.edu.cn [Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronic Engineering, Xiangtan University, Hunan 411105 (China)

    2016-01-01

    Graphical abstract: - Highlights: • The predicted new phase of complete lithiated germanene is more favorable to form than germanane. • Besides ionic interactions, covalent component in some extent leads the complete lithiated germanene into a semiconductor. • 2D phases of Ge{sub 2}X{sub 1} (X = Li, Na, K) are metallic with weak polarization. • Half-lithiated germanene exhibits local magnetic moments on the Ge atoms neighbored with Li adatoms. - Abstract: We present first-principles calculations of a new type hybrid phases composed by buckled germanene with saturated or half-saturated alkali metal atoms adsorption. Our energetics and electronic structure analysis suggests that adsorbed alkali metal atoms (Li, Na, K) can be used as covered adatoms to synthesize germanene-based new phases in two dimensional. The predicted new phases of Ge{sub 2}X{sub 2} and Ge{sub 2}X{sub 1} (X = Li, Na, K) relative to the single germanene sheet could exist at room temperature. The formation energy of Ge{sub 2}Li{sub 2} configuration obtained from complete lithiation is even more favorable than that of germanane. Charge transfer is significant between the alkali metal atoms and Ge, indicating the ionic interactions between them. Furthermore, our charge density analysis indicates that covalent component in some extent exists in Ge{sub 2}X{sub 2} and Ge{sub 2}X{sub 1} (X = Li, Na, K) 2D phases, which even leads the complete lithiated germanene into a semiconductor with an energy gap of 0.14 eV. We report that 2D phases of Ge{sub 2}X{sub 1} (X = Li, Na, K) are metallic with weak polarization on the Fermi level and in unoccupied states. It is found that half-lithiated germanene exhibits local magnetic moments of 0.48 μ{sub B} on the Ge atoms neighbored with Li adatoms.

  12. Determination of metals in atmospheric particulates using atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Alduan, F.A.; Capdevila, C.

    1979-01-01

    Nineteen trace metals in atmospheric samples have been determined by atomic absorption spectrometry, using a graphite furnace for most elements. Paper filters have been used to collect air samples. The sample preparation procedure involves the removal of organic matter and the conversion of the metals to soluble salts by ashing the filters in an oxygen plasma at 125 deg C for 6 h. and by subsequent dissolution in HN0 3 HCl solution. The sensitivities achieved are in the range of 2,5.10 -5 and 6,3.10 -3 μg/m 3 , for an air volume of 2000 m 3 . (author)

  13. Issues involved in the atomic layer deposition of metals

    Science.gov (United States)

    Grubbs, Robert Kimes

    Auger Electron Spectroscopy (AES) was used to study the nucleation and growth of tungsten on aluminum oxide surfaces. Tungsten metal was deposited using Atomic Layer Deposition (ALD) techniques. ALD uses sequential surface reactions to deposit material with atomic layer control. W ALD is performed using sequential exposures of WF6 and Si2H6. The step-wise nature of W ALD allows nucleation studies to be performed by analyzing the W surface concentration after each ALD reaction. Nucleation and growth regions can be identified by quantifying the AES signal intensities from both the W surface and the Al2O3 substrate. W nucleation occurred in 3 ALD reaction cycles. The AES results yielded a nucleation rate of 1.0 A/ALD cycle and a growth rate of ≈3 A/ALD cycle. AES studies also explored the nucleation and growth of Al2O3 on W. Al2O3 nucleated in 1 ALD cycle giving a nucleation rate of 3.5 A/ALD cycle and a subsequent growth rate of 1.0 A/ALD cycle. Mass spectrometry was then used to study the ALD reaction chemistry of tungsten deposition. Because of the step-wise nature of the W ALD chemistry, each W ALD reaction could be studied independently. The gaseous mass products were identified from both the WF6 and Si2H6 reactions. H2, HF and SiF4 mass products were observed for the WF6 reaction. The Si2H6 reaction displayed a room temperature reaction and a 200°C reaction. Products from the room temperature Si2H6 reaction were H2 and SiF3H. The reaction at 200°C yielded only H2 as a reaction product. H2 desorption from the surface contributes to the 200°C Si2H6 reaction. AES was used to confirm that the gas phase reaction products are correlated with a change in the surface species. Atomic hydrogen reduction of metal halides and oganometallic compounds provides another method for depositing metals with atomic layer control. The quantity of atomic hydrogen necessary to perform this chemistry is critical to the metal ALD process. A thermocouple probe was constructed to

  14. Van der Waals interaction between metal and atom

    International Nuclear Information System (INIS)

    Rao, P.R.; Mukhopadhyay, G.

    1984-07-01

    A dielectric response approach to the Van der Waals interaction between an atom and a planar metal surface is presented. An exact formula in terms of a form factor is derived within the point dipole approximation and non-retarded limit valid for shorter separation. The interaction potential is studied via SCIB model, and a substantial modification over its classical form is found at shorter distances. (author)

  15. Measurement of trace metals in vitiligo by atomic absorption spectroscopy

    International Nuclear Information System (INIS)

    Abdel-Hamid, Abdel-Aziz M.; Amin, N.E.; Mohy El-Din, Safaa M.

    1985-01-01

    Zn, Cu, Fe, Pb, Mn, Co, Ag, Ca, and Mg were estimated in hair, fingernails and epidermis of vitiligo patients by atomic absorption spectroscopy. There has been a significant reduction in the concentration of trace metals in the studied sites. It seems that any speculation on the role of trace elements in vitiligo would have to take into account the structural defect which underlies the absence of melanin

  16. Direct atomic absorption determination of silicon in metallic niobium

    International Nuclear Information System (INIS)

    Blinova, Eh.S.; Guzeev, I.D.; Nedler, V.V.; Khokhrin, V.M.

    1984-01-01

    Consideration is being given to realization of the basic advantage of non-flame atomizer-analysis of directly solid samples-for silicon determination in niobium for the content of the first one of less than 1x10 -3 mass %. Analysis technique is described. Diagrams of the dependences of atomic silicon absorption in graphite cells of usual type as well as lined by tungsten carbide and atomic silicon absorption on the value of niobium weighed amount are presented. It is shown that Si determination in metallic niobium according to aqueous reference solutions results in understatement of results 2.4 times. The optimal conditions for Si determination in niobium are the following: 2400 deg C temperature, absence of carbon and oxygen. Different niobium specimens with the known silicon content were used as reference samples

  17. Existence of a ground state for the confined hydrogen atom in non-relativistic QED

    International Nuclear Information System (INIS)

    Amour, Laurent; Faupin, Jeremy

    2008-01-01

    We consider a system of a hydrogen atom interacting with the quantized electromagnetic field. Instead of fixing the nucleus, we assume that the system is confined by its center of mass. This model is used in theoretical physics to explain the Lamb-Dicke effect. After a brief review of the literature, we explain how to verify some properly chosen binding conditions which lead to the existence of a ground state for our model, and for all values of the fine-structure constant

  18. Metal-Insulator-Metal Single Electron Transistors with Tunnel Barriers Prepared by Atomic Layer Deposition

    Directory of Open Access Journals (Sweden)

    Golnaz Karbasian

    2017-03-01

    Full Text Available Single electron transistors are nanoscale electron devices that require thin, high-quality tunnel barriers to operate and have potential applications in sensing, metrology and beyond-CMOS computing schemes. Given that atomic layer deposition is used to form CMOS gate stacks with low trap densities and excellent thickness control, it is well-suited as a technique to form a variety of tunnel barriers. This work is a review of our recent research on atomic layer deposition and post-fabrication treatments to fabricate metallic single electron transistors with a variety of metals and dielectrics.

  19. Catalyst Architecture for Stable Single Atom Dispersion Enables Site-Specific Spectroscopic and Reactivity Measurements of CO Adsorbed to Pt Atoms, Oxidized Pt Clusters, and Metallic Pt Clusters on TiO2.

    Science.gov (United States)

    DeRita, Leo; Dai, Sheng; Lopez-Zepeda, Kimberly; Pham, Nicholas; Graham, George W; Pan, Xiaoqing; Christopher, Phillip

    2017-10-11

    Oxide-supported precious metal nanoparticles are widely used industrial catalysts. Due to expense and rarity, developing synthetic protocols that reduce precious metal nanoparticle size and stabilize dispersed species is essential. Supported atomically dispersed, single precious metal atoms represent the most efficient metal utilization geometry, although debate regarding the catalytic activity of supported single precious atom species has arisen from difficulty in synthesizing homogeneous and stable single atom dispersions, and a lack of site-specific characterization approaches. We propose a catalyst architecture and characterization approach to overcome these limitations, by depositing ∼1 precious metal atom per support particle and characterizing structures by correlating scanning transmission electron microscopy imaging and CO probe molecule infrared spectroscopy. This is demonstrated for Pt supported on anatase TiO 2 . In these structures, isolated Pt atoms, Pt iso , remain stable through various conditions, and spectroscopic evidence suggests Pt iso species exist in homogeneous local environments. Comparing Pt iso to ∼1 nm preoxidized (Pt ox ) and prereduced (Pt metal ) Pt clusters on TiO 2 , we identify unique spectroscopic signatures of CO bound to each site and find CO adsorption energy is ordered: Pt iso ≪ Pt metal atoms bonded to TiO 2 and that Pt iso exhibits optimal reactivity because every atom is exposed for catalysis and forms an interfacial site with TiO 2 . This approach should be generally useful for studying the behavior of supported precious metal atoms.

  20. Tensorial analysis of the long-range interaction between metastable alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Santra, Robin; Greene, Chris H.

    2003-01-01

    Alkaline-earth-metal atoms in their lowest (nsnp) 3 P 2 state are exceptionally long lived and can be trapped magnetically. The nonspherical atomic structure leads to anisotropic long-range interactions between two metastable alkaline-earth-metal atoms. The anisotropy affects the rotational motion of the diatomic system and couples states of different rotational quantum numbers. This paper develops a tensorial decomposition of the most important long-range interaction operators, and a systematic inclusion of molecular rotations, in the presence of an external magnetic field. This analysis illuminates the nature of the coupling between the various degrees of freedom. The consequences are illustrated by application to a system of practical interest: metastable 88 Sr. Using atomic parameters determined in a nearly ab initio calculation, we compute adiabatic potential-energy curves. The anisotropic interatomic interaction, in combination with the applied magnetic field, is demonstrated to induce the formation of a long-range molecular potential well. This curve correlates to two fully polarized, low-field seeking atoms in a rotational s-wave state. The coupling among molecular rotational states controls the existence of the potential well, and its properties vary as a function of magnetic-field strength, thus allowing the scattering length in this state to be tuned. The scattering length of metastable 88 Sr displays a resonance at a field of 339 G

  1. Atomic-scale simulation of dust grain collisions: Surface chemistry and dissipation beyond existing theory

    Science.gov (United States)

    Quadery, Abrar H.; Doan, Baochi D.; Tucker, William C.; Dove, Adrienne R.; Schelling, Patrick K.

    2017-10-01

    The early stages of planet formation involve steps where submicron-sized dust particles collide to form aggregates. However, the mechanism through which millimeter-sized particles aggregate to kilometer-sized planetesimals is still not understood. Dust grain collision experiments carried out in the environment of the Earth lead to the prediction of a 'bouncing barrier' at millimeter-sizes. Theoretical models, e.g., Johnson-Kendall-Roberts and Derjaguin-Muller-Toporov theories, lack two key features, namely the chemistry of dust grain surfaces, and a mechanism for atomic-scale dissipation of energy. Moreover, interaction strengths in these models are parameterized based on experiments done in the Earth's environment. To address these issues, we performed atomic-scale simulations of collisions between nonhydroxylated and hydroxylated amorphous silica nanoparticles. We used the ReaxFF approach which enables modeling chemical reactions using an empirical potential. We found that nonhydroxylated nanograins tend to adhere with much higher probability than suggested by existing theories. By contrast, hydroxylated nanograins exhibit a strong tendency to bounce. Also, the interaction between dust grains has the characteristics of a strong chemical force instead of weak van der Waals forces. This suggests that the formation of strong chemical bonds and dissipation via internal atomic vibration may result in aggregation beyond what is expected based on our current understanding. Our results also indicate that experiments should more carefully consider surface conditions to mimic the space environment. We also report results of simulations with molten silica nanoparticles. It is found that molten particles are more likely to adhere due to viscous dissipation, which supports theories that suggest aggregation to kilometer scales might require grains to be in a molten state.

  2. Hydrogen–Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist

    NARCIS (Netherlands)

    Poater, J; Sola, M.; Bickelhaupt, F.M.

    2006-01-01

    Based on an Atoms-in-Molecules (AIM) analysis, Matta et al. (Chem. Eur. J.2003, 9, 1940) recently claimed evidence for the existence of hydrogen–hydrogen bonding between ortho-hydrogen atoms, pointing towards each other from adjacent phenyl groups in planar biphenyl. This AIM result is opposed to

  3. Density dependent atomic motion in a liquid alkali metal

    International Nuclear Information System (INIS)

    Pilgrim, W.-C.; Hosokawa, S.; Morkel, C.

    2001-01-01

    Inelastic X-ray and neutron scattering results obtained from liquid sodium and rubidium are presented. They cover the entire liquid range between melting and liquid vapour critical point. At high densities the dynamics of the liquid metal is characterized by collective excitations. The corresponding dispersion relations indicate the existence of surprisingly stable next neighbouring shells leading to an increase of the propagation speed for the collective modes. Below 2ρ crit. the dynamics changes from collective to localized indicating the existence of molecular aggregates. This interpretation is in accord with a simple model where the properties of a Rb- and a Rb 2 - lattice are calculated using density functional theory. (orig.)

  4. 76 FR 3178 - Proposed Extension of Existing Information Collection; Rock Burst Control Plan, Metal and...

    Science.gov (United States)

    2011-01-19

    ... Extension of Existing Information Collection; Rock Burst Control Plan, Metal and Nonmetal Mines AGENCY: Mine... extension of the information collection for 30 CFR 57.3461 Rock Bursts. DATES: All comments must be received... contains the request for an extension of the existing collection of information in 30 CFR 57.3461 Rock...

  5. Two-dimensional transition metal dichalcogenides as atomically thin semiconductors: opportunities and challenges.

    Science.gov (United States)

    Duan, Xidong; Wang, Chen; Pan, Anlian; Yu, Ruqin; Duan, Xiangfeng

    2015-12-21

    The discovery of graphene has ignited intensive interest in two-dimensional layered materials (2DLMs). These 2DLMs represent a new class of nearly ideal 2D material systems for exploring fundamental chemistry and physics at the limit of single-atom thickness, and have the potential to open up totally new technological opportunities beyond the reach of existing materials. In general, there are a wide range of 2DLMs in which the atomic layers are weakly bonded together by van der Waals interactions and can be isolated into single or few-layer nanosheets. The van der Waals interactions between neighboring atomic layers could allow much more flexible integration of distinct materials to nearly arbitrarily combine and control different properties at the atomic scale. The transition metal dichalcogenides (TMDs) (e.g., MoS2, WSe2) represent a large family of layered materials, many of which exhibit tunable band gaps that can undergo a transition from an indirect band gap in bulk crystals to a direct band gap in monolayer nanosheets. These 2D-TMDs have thus emerged as an exciting class of atomically thin semiconductors for a new generation of electronic and optoelectronic devices. Recent studies have shown exciting potential of these atomically thin semiconductors, including the demonstration of atomically thin transistors, a new design of vertical transistors, as well as new types of optoelectronic devices such as tunable photovoltaic devices and light emitting devices. In parallel, there have also been considerable efforts in developing diverse synthetic approaches for the rational growth of various forms of 2D materials with precisely controlled chemical composition, physical dimension, and heterostructure interface. Here we review the recent efforts, progress, opportunities and challenges in exploring the layered TMDs as a new class of atomically thin semiconductors.

  6. Potential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts

    KAUST Repository

    Li, Shu-Long

    2017-10-27

    We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts. We show that clustering of Sc and Ti on g-C3N4 is thermodynamically impeded and that V, Cr, Mn, and Cu are much less susceptible to clustering than the other TM atoms under investigation. Strong bonding of the transition metal atoms in the cavities of g-C3N4 and high diffusion barriers together are responsible for single-atom fixation. Analysis of the CO oxidation process indicates that embedding of Cr and Mn in g-C3N4 gives rise to promising single-atom catalysts at low temperature.

  7. Potential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts

    KAUST Repository

    Li, Shu-Long; Kan, Xiang; Yin, Hui; Gan, Li-Yong; Schwingenschlö gl, Udo; Zhao, Yong

    2017-01-01

    We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts. We show that clustering of Sc and Ti on g-C3N4 is thermodynamically impeded and that V, Cr, Mn, and Cu are much less susceptible to clustering than the other TM atoms under investigation. Strong bonding of the transition metal atoms in the cavities of g-C3N4 and high diffusion barriers together are responsible for single-atom fixation. Analysis of the CO oxidation process indicates that embedding of Cr and Mn in g-C3N4 gives rise to promising single-atom catalysts at low temperature.

  8. Development of indigenous laboratory scale gas atomizer for producing metal powders

    International Nuclear Information System (INIS)

    Khan, K.K.; Qasim, A.M.; Ahmed, P.

    2011-01-01

    Gas atomization is one of the methods for production of clean metal powders at relatively moderate cost. A laboratory scale gas atomizer was designed and fabricated indigenously to produce metal powders with a batch capacity of 500 g of copper (Cu). The design includes several features regarding fabrication and operation to provide optimum conditions for atomization. The inner diameter of atomizing chamber is 440 mm and its height is 1200 mm. The atomizing nozzle is of annular confined convergent type with an angle of 25 degree. Argon gas at desired pressure has been used for atomizing the metals to produce relatively clean powders. A provision has also been made to view the atomization process. The indigenous laboratory scale gas atomizer was used to produce tin (Sn) and copper (Cu) powders with different atomizing gas pressures ranging from 2 to 10 bar. The particle size of different powders produced ranges from 40 to 400 im. (author)

  9. The role of atomic hydrogen in regulating the scatter of the mass-metallicity relation

    Science.gov (United States)

    Brown, Toby; Cortese, Luca; Catinella, Barbara; Kilborn, Virginia

    2018-01-01

    In this paper, we stack neutral atomic hydrogen (H I) spectra for 9720 star-forming galaxies along the mass-metallicity relation. The sample is selected according to stellar mass (109 ≤ M⋆/M⊙ ≤ 1011) and redshift (0.02 ≤ z ≤ 0.05) from the overlap of the Sloan Digital Sky Survey and Arecibo Legacy Fast ALFA survey. We confirm and quantify the strong anticorrelation between H I mass and gas-phase metallicity at fixed stellar mass. Furthermore, we show for the first time that the relationship between gas content and metallicity is consistent between different metallicity estimators, contrary to the weaker trends found with star formation which are known to depend on the observational techniques used to derive oxygen abundances and star formation rates. When interpreted in the context of theoretical work, this result supports a scenario where galaxies exist in an evolving equilibrium between gas, metallicity and star formation. The fact that deviations from this equilibrium are most strongly correlated with gas mass suggests that the scatter in the mass-metallicity relation is primarily driven by fluctuations in gas accretion.

  10. Synthesis and Doping of Ligand-Protected Atomically-Precise Metal Nanoclusters

    KAUST Repository

    Aljuhani, Maha A.

    2016-01-01

    by controlling their size, shape, and composition. Among the most thriving areas of research about nanoparticle is the synthesis and doping of the ligand-protected atomically-precise metal nanoclusters. In this thesis, we developed three different novel metal

  11. Deformation in Metallic Glass: Connecting Atoms to Continua

    Science.gov (United States)

    Hinkle, Adam R.; Falk, Michael L.; Rycroft, Chris H.; Shields, Michael D.

    Metallic glasses like other amorphous solids experience strain localization as the primary mode of failure. However, the development of continuum constitutive laws which provide a quantitative description of disorder and mechanical deformation remains an open challenge. Recent progress has shown the necessity of accurately capturing fluctuations in material structure, in particular the statistical changes in potential energy of the atomic constituents during the non-equilibrium process of applied shear. Here we directly cross-compare molecular dynamics shear simulations of a ZrCu glass with continuum shear transformation zone (STZ) theory representations. We present preliminary results for a methodology to coarse-grain detailed molecular dynamics data with the goal of initializing a continuum representation in the STZ theory. NSF Grants Awards 1107838, 1408685, and 0801471.

  12. Quantized conductance in atom-sized wires between two metals

    DEFF Research Database (Denmark)

    Brandbyge, Mads; Schiøtz, Jakob; Sørensen, Mads Reinholdt

    1995-01-01

    We present experimental and theoretical results for the conductance and mechanical properties of atom-sized wires between two metals. The experimental part is based on measurements with a scanning tunneling microscope (STM) where a point contact is created by indenting the tip into a gold surface...... is the origin of the scatter in the experimental data, and what is the origin of the scaling of the scattering with the number of conductance quanta? The theoretical discussion is based on a free-electron-like model where scattering from the boundary of the nanowire is included. The configurations...... of the nanowires are deduced from molecular dynamics simulations, which also give information about the mechanical properties of the system. We show that such a model can account semiquantitatively for several of the observed effects. One of the main conclusions of the theoretical analysis is that,; due...

  13. Superradiance of several atoms near a metal nanosphere

    International Nuclear Information System (INIS)

    Protsenko, I E; Uskov, A V

    2015-01-01

    Assuming that the number of emitters (atoms) near a spherical metal nanoparticle is large (more than a few hundred), so that their interaction with each other is strong and sufficient for the emergence of their collective states (Dicke states), it is shown that the nanoparticle accelerates the superradiance of the emitters in a similar way as it accelerates the spontaneous emission of a single emitter. In this case, part of the energy stored by the emitters is absorbed by a nanoparticle, and the rest of the energy is radiated as a superradiance pulse. For the parameters selected in this paper, the energy absorbed by the nanoparticle is approximately equal to the emitted energy. We have found the collective states of the emitters and nanoparticle and have derived expressions for the time dependence of the superradiance pulse power, pulse duration and time delay with respect to the moment of excitation of the emitters. (superradiance)

  14. Colloquium: Excitons in atomically thin transition metal dichalcogenides

    Science.gov (United States)

    Wang, Gang; Chernikov, Alexey; Glazov, Mikhail M.; Heinz, Tony F.; Marie, Xavier; Amand, Thierry; Urbaszek, Bernhard

    2018-04-01

    Atomically thin materials such as graphene and monolayer transition metal dichalcogenides (TMDs) exhibit remarkable physical properties resulting from their reduced dimensionality and crystal symmetry. The family of semiconducting transition metal dichalcogenides is an especially promising platform for fundamental studies of two-dimensional (2D) systems, with potential applications in optoelectronics and valleytronics due to their direct band gap in the monolayer limit and highly efficient light-matter coupling. A crystal lattice with broken inversion symmetry combined with strong spin-orbit interactions leads to a unique combination of the spin and valley degrees of freedom. In addition, the 2D character of the monolayers and weak dielectric screening from the environment yield a significant enhancement of the Coulomb interaction. The resulting formation of bound electron-hole pairs, or excitons, dominates the optical and spin properties of the material. Here recent progress in understanding of the excitonic properties in monolayer TMDs is reviewed and future challenges are laid out. Discussed are the consequences of the strong direct and exchange Coulomb interaction, exciton light-matter coupling, and influence of finite carrier and electron-hole pair densities on the exciton properties in TMDs. Finally, the impact on valley polarization is described and the tuning of the energies and polarization observed in applied electric and magnetic fields is summarized.

  15. Effect of charging on silicene with alkali metal atom adsorption

    Science.gov (United States)

    Li, Manman; Li, Zhongyao; Gong, Shi-Jing

    2018-02-01

    Based on first-principles calculations, we studied the effects of charging on the structure, binding energy and electronic properties of silicene with alkali metal (AM) atom (Li, Na or K) adsorption. In AMSi2, electron doping enlarges the lattice constant of silicene, while the influence of hole doping is non-monotonic. In AMSi8, the lattice constant increases/decreases almost linearly with the increase in electron/hole doping. In addition, the AM-Si vertical distance can be greatly enlarged by excessive hole doping in both AMSi2 and AMSi8 systems. When the hole doping is as large as  +e per unit cell, both AMSi2 and AMSi8 can be transformed from metal to semiconductor. However, the binding energy would be negative in the AM+ Si2 semiconductor. It suggests AM+ Si2 is unstable in this case. In addition, the electron doping and the AM-Si vertical distance would greatly influence the band gap of silicene in LiSi8 and NaSi8, while the band gap in KSi8 is relatively stable. Therefore, KSi8 may be a more practicable material in nanotechnology.

  16. Metal cluster compounds - chemistry and importance; clusters containing isolated main group element atoms, large metal cluster compounds, cluster fluxionality

    International Nuclear Information System (INIS)

    Walther, B.

    1988-01-01

    This part of the review on metal cluster compounds deals with clusters containing isolated main group element atoms, with high nuclearity clusters and metal cluster fluxionality. It will be obvious that main group element atoms strongly influence the geometry, stability and reactivity of the clusters. High nuclearity clusters are of interest in there own due to the diversity of the structures adopted, but their intermediate position between molecules and the metallic state makes them a fascinating research object too. These both sites of the metal cluster chemistry as well as the frequently observed ligand and core fluxionality are related to the cluster metal and surface analogy. (author)

  17. Electrocatalysis of the oxidations of some organic compounds on noble-metal electrodes by foreign-metal ad-atoms

    International Nuclear Information System (INIS)

    Tsang, R.W.

    1981-10-01

    Electrochemical oxidation of formic acid was studied on Pt electrodes in acid, and that of dextrose was studied on Pt and Au in alkali. Poisoning was observed on Pt but not on Au. Several heavy-metal ad-atoms (Pb, Bi, Tl) enhance greatly the anodic currents on Pt, while transition metals (Cu, Zn) inhibit the oxidation on Pt. The enhancement effect of the metal ad-atoms is correlated with electron structure. All metal ad-atoms showed an inhibitory effect on Au. Amperometry showed that Pt electrodes are completely deactivated within 10 s during dextrose oxidation without ad-atoms, while Au retains much of its activity even after 10 min. Ad-atoms maintains the Pt activity over much more than 10 s. 50 figures, 38 tables

  18. Oligomeric rare-earth metal cluster complexes with endohedral transition metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Steinberg, Simon; Zimmermann, Sina; Brühmann, Matthias; Meyer, Eva; Rustige, Christian; Wolberg, Marike; Daub, Kathrin; Bell, Thomas; Meyer, Gerd, E-mail: gerd.meyer@uni-koeln.de

    2014-11-15

    Comproportionation reactions of rare-earth metal trihalides (RX{sub 3}) with the respective rare-earth metals (R) and transition metals (T) led to the formation of 22 oligomeric R cluster halides encapsulating T, in 19 cases for the first time. The structures of these compounds were determined by single-crystal X-ray diffraction and are composed of trimers ((T{sub 3}R{sub 11})X{sub 15}-type, P6{sub 3}/m), tetramers ((T{sub 4}R{sub 16})X{sub 28}(R{sub 4}) (P-43m), (T{sub 4}R{sub 16})X{sub 20} (P4{sub 2}/nnm), (T{sub 4}R{sub 16})X{sub 24}(RX{sub 3}){sub 4} (I4{sub 1}/a) and (T{sub 4}R{sub 16})X{sub 23} (C2/m) types of structure) and pentamers ((Ru{sub 5}La{sub 14}){sub 2}Br{sub 39}, Cc) of (TR{sub r}){sub n} (n=2–5) clusters. These oligomers are further enveloped by inner (X{sup i}) as well as outer (X{sup a}) halido ligands, which possess diverse functionalities and interconnect like oligomers through i–i, i–a and/or a–i bridges. The general features of the crystal structures for these new compounds are discussed and compared to literature entries as well as different structure types with oligomeric T centered R clusters. Dimers and tetramers originating from the aggregation of (TR{sub 6}) octahedra via common edges are more frequent than trimers and pentamers, in which the (TR{sub r}) clusters share common faces. - Graphical abstract: Rare earth-metal cluster complexes with endohedral transition metal atoms (TR{sub 6}) may connect via common edges or faces to form dimers, trimers, tetramers and pentamers of which the tetramers are the most prolific. Packing effects and electron counts play an important role. - Highlights: • Rare-earth metal cluster complexes encapsulate transition metal atoms. • Oligomers are built via connection of octahedral clusters via common edges or faces. • Dimers through pentamers with closed structures are known. • Tetramers including a tetrahedron of endohedral atoms are the most prolific.

  19. Atomic mechanism of shear localization during indentation of a nanostructured metal

    International Nuclear Information System (INIS)

    Sansoz, F.; Dupont, V.

    2007-01-01

    Shear localization is an important mode of deformation in nanocrystalline metals. However, it is very difficult to verify the existence of local shear planes in nanocrystalline metals experimentally. Sharp indentation techniques may provide novel opportunities to investigate the effect of shear localization at different length scales, but the relationship between indentation response and atomic-level shear band formation has not been fully addressed. This paper describes an effort to provide direct insight on the mechanism of shear localization during indentation of nanocrystalline metals from atomistic simulations. Molecular statics is performed with the quasi-continuum method to simulate the indentation of single crystal and nanocrystalline Al with a sharp cylindrical probe. In the nanocrystalline regime, two grain sizes are investigated, 5 nm and 10 nm. We find that the indentation of nanocrystalline metals is characterized by serrated plastic flow. This effect seems to be independent of the grain size. Serration in nanocrystalline metals is found to be associated with the formation of shear bands by sliding of aligned interfaces and intragranular slip, which results in deformation twinning

  20. Project of the experiment to test the hypothesis on existence of 'white' and 'black' pμ-atoms

    International Nuclear Information System (INIS)

    Brudanin, V.B.; Bystritskij, V.M.; Wawryscuk, J.

    1992-01-01

    This article is dedicated to the analysis of the experiment on the investigation of the muon trasfer from pμ-atom to oxygen and sulphur nuclei in the H 2 +0,4%SO 2 mixture performed to Swiss group on the meson factory PSI. The conclusion of the authors of the considered article about existence of the different types of pμ-atoms ('coloured') because they didn't take into account a number of the accompanying physical processes which imitate the observed effect have doubt. With the purpose of the checking the hypothesis of the existence of 'coloured' pμ-atoms the experiment in which the influence of the accompanying processes is minimal is proposed. 15 refs.; 1 fig

  1. Existence of a ground state for the confined hydrogen atom in non-relativistic QED

    DEFF Research Database (Denmark)

    Amour, Laurent; Faupin, Jeremy

    2008-01-01

    We consider a system of a hydrogen atom interacting with the quantized electromagnetic field. Instead of fixing the nucleus, we assume that the system is confined by its center of mass. This model is used in theoretical physics to explain the Lamb-Dicke effect. After a brief review of the literat...

  2. Enhancement of the atomic absorbance of Cr, Zn, Cd, and Pb in metal furnace atomic absorption spectrometry using absorption tubes

    Directory of Open Access Journals (Sweden)

    Yuya Koike

    2017-03-01

    Full Text Available Trace amounts of Cr, Zn, Cd, and Pb were determined by metal furnace atomic absorption spectrometry using absorption tubes. Various absorption tubes were designed as roof- and tube-types, and fixed above the metal furnace in order to extend the light path length. Aqueous standards and samples were injected in the metal furnace and atomized in a metal atomizer with an absorption tube (6 cm length, 15.5 mm diameter. The used of an absorption tube resulted in an enhancement of the atomic absorbance. The ratios of absorbance values with and without the roof- and tube-type absorption tubes were 1.33 and 1.11 for Cr; 1.42 and 1.99 for Zn; 1.66 and 1.98 for Cd; and 1.31 and 1.16 for Pb, respectively. The use of an absorption tube was effective for Zn and Cd analysis, as the absorbance values for these low boiling point metals doubled. The proposed method was successfully applied in the determination of Zn in tap water.

  3. Irradiation of tungsten with metallic diatomic molecular ions: atomic-resolution observations of depleted zones

    International Nuclear Information System (INIS)

    Pramanik, D.; Seidman, D.N.

    1982-08-01

    Direct evidence, on an atomic scale, is presented for the enhancement of damage production per projectile ion in diatomic metallic molecular ion (dimer) irradiations of tungsten as compared to monatomic metallic ion (monomer) irradiations. Irradiations were performed in situ at less than or equal to 10 K, in a field-ion microscope, employing 20 keV Ag + or W + monomer ions and the results are compared with 40 keV W 2 + or Ag 2 + dimer ion bombardments; the average energy per ion was 20 keV. First, in the near-surface region the depleted zones produced by the W 2 + dimer ions give rise to void-like contrast effects. The W + monomer ions do not produce this void-like damage. The existence of voids was explained employing a nucleation and diffusion-limited growth model which suggests that the growth can occur on a time scale -9 s, if the effective diffusivity of an atom in the fully-developed collision cascade is > 3 x 10 -4 cm 2 s -1 . Second, by counting the number of vacancies in individual depleted zones, produced by the different ions, it was demonstrated that the number of vacancies produced per incoming ion of the dimer is 1.55 times greater than the number of vacancies produced per monomer ion

  4. Long Spin-Relaxation Times in a Transition-Metal Atom in Direct Contact to a Metal Substrate.

    Science.gov (United States)

    Hermenau, Jan; Ternes, Markus; Steinbrecher, Manuel; Wiesendanger, Roland; Wiebe, Jens

    2018-03-14

    Long spin-relaxation times are a prerequisite for the use of spins in data storage or nanospintronics technologies. An atomic-scale solid-state realization of such a system is the spin of a transition-metal atom adsorbed on a suitable substrate. For the case of a metallic substrate, which enables the direct addressing of the spin by conduction electrons, the experimentally measured lifetimes reported to date are on the order of only hundreds of femtoseconds. Here, we show that the spin states of iron atoms adsorbed directly on a conductive platinum substrate have a surprisingly long spin-relaxation time in the nanosecond regime, which is comparable to that of a transition metal atom decoupled from the substrate electrons by a thin decoupling layer. The combination of long spin-relaxation times and strong coupling to conduction electrons implies the possibility to use flexible coupling schemes to process the spin information.

  5. Scattering cross section of metal catalyst atoms in silicon nanowires

    DEFF Research Database (Denmark)

    Markussen, Troels; Rurali, R.; Cartoixa, X.

    2010-01-01

    A common technique to fabricate silicon nanowires is to use metal particles (e.g., Au, Ag, Cu, Al) to catalyze the growth reaction. As a consequence, the fabricated nanowires contain small concentrations of these metals as impurities. In this work we investigate the effect of the metallic impurit...

  6. Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms

    CSIR Research Space (South Africa)

    Tokarev, A

    2015-03-01

    Full Text Available Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen storage. Density functional theory calculations were used to model key properties of the material, such as geometry, hydrogen packing...

  7. Interaction mechanisms between ceramic particles and atomized metallic droplets

    Science.gov (United States)

    Wu, Yue; Lavernia, Enrique J.

    1992-10-01

    The present study was undertaken to provide insight into the dynamic interactions that occur when ceramic particles are placed in intimate contact with a metallic matrix undergoing a phase change. To that effect, Al-4 wt pct Si/SiCp composite droplets were synthesized using a spray atomization and coinjection approach, and their solidification microstructures were studied both qualitatively and quantitatively. The present results show that SiC particles (SiCp) were incor- porated into the matrix and that the extent of incorporation depends on the solidification con- dition of the droplets at the moment of SiC particle injection. Two factors were found to affect the distribution and volume fraction of SiC particles in droplets: the penetration of particles into droplets and the entrapment and/or rejection of particles by the solidification front. First, during coinjection, particles collide with the atomized droplets with three possible results: they may penetrate the droplets, adhere to the droplet surface, or bounce back after impact. The extent of penetration of SiC particles into droplets was noted to depend on the kinetic energy of the particles and the magnitude of the surface energy change in the droplets that occurs upon impact. In liquid droplets, the extent of penetration of SiC particles was shown to depend on the changes in surface energy, ΔEs, experienced by the droplets. Accordingly, large SiC particles encoun- tered more resistance to penetration relative to small ones. In solid droplets, the penetration of SiC particles was correlated with the dynamic pressure exerted by the SiC particles on the droplets during impact and the depth of the ensuing crater. The results showed that no pene- tration was possible in such droplets. Second, once SiC particles have penetrated droplets, their final location in the microstructure is governed by their interactions with the solidification front. As a result of these interactions, both entrapment and rejection of

  8. Phase-coherent electron transport through metallic atomic-sized contacts and organic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Pauly, F.

    2007-02-02

    This work is concerned with the theoretical description of systems at the nanoscale, in particular the electric current through atomic-sized metallic contacts and organic molecules. In the first part, the characteristic peak structure in conductance histograms of different metals is analyzed within a tight-binding model. In the second part, an ab-initio method for quantum transport is developed and applied to single-atom and single-molecule contacts. (orig.)

  9. Long-range interactions between excited helium and alkali-metal atoms

    KAUST Repository

    Zhang, J.-Y.; Schwingenschlö gl, Udo; Shi, T.-Y.; Tang, L.-Y.; Yan, Z.-C.

    2012-01-01

    –5% in the coefficient C6, and 1–10% in the coefficients C8 and C10. The dispersion coefficients Cn for the interaction of He(2 1,3S) and He(2 1,3P) with the ground-state alkali-metal atoms and for the interaction of He(2 1,3S) with the alkali-metal atoms in their first

  10. 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

  11. 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

  12. Graphene as a flexible template for controlling magnetic interactions between metal atoms.

    Science.gov (United States)

    Lee, Sungwoo; Kim, Dongwook; Robertson, Alex W; Yoon, Euijoon; Hong, Suklyun; Ihm, Jisoon; Yu, Jaejun; Warner, Jamie H; Lee, Gun-Do

    2017-03-01

    Metal-doped graphene produces magnetic moments that have potential application in spintronics. Here we use density function theory computational methods to show how the magnetic interaction between metal atoms doped in graphene can be controlled by the degree of flexure in a graphene membrane. Bending graphene by flexing causes the distance between two substitutional Fe atoms covalently bonded in graphene to gradually increase and these results in the magnetic moment disappearing at a critical strain value. At the critical strain, a carbon atom can enter between the two Fe atoms and blocks the interaction between relevant orbitals of Fe atoms to quench the magnetic moment. The control of interactions between doped atoms by exploiting the mechanical flexibility of graphene is a unique approach to manipulating the magnetic properties and opens up new opportunities for mechanical-magnetic 2D device systems.

  13. Adsorption of alkali and alkaline-earth metal atoms on stanene: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Kadioglu, Yelda; Ersan, Fatih [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Gökoğlu, Gökhan [Department of Physics, Karabük University, 78050 Karabük (Turkey); Aktürk, Olcay Üzengi [Department of Electrical & Electronics Engineering, Adnan Menderes University, 09100 Aydın (Turkey); Nanotechnology Application and Research Center, Adnan Menderes University, 09100 Aydın (Turkey); Aktürk, Ethem, E-mail: ethem.akturk@adu.edu.tr [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Nanotechnology Application and Research Center, Adnan Menderes University, 09100 Aydın (Turkey)

    2016-09-01

    This paper presents a study on the adsorption of alkali and alkaline-earth metal atoms on single-layer stanene with different levels of coverage using first-principles plane wave calculations within spin-polarized density functional theory. The most favorable adsorption site for alkali atoms (Li, Na, K) were found to be the hollow site similar to other group IV single-layers, but the case of alkaline-earths on stanene is different from silicene and germanene. Whereas Mg and Ca are bound to stanene at hollow site, the bridge site is found to be energetically favorable for Be adatom. All adsorbed atoms are positively charged due to the charge transfer from adatom to stanene single-layer. The semimetallic bare stanene become metallic except for Be adsorption. The Beryllium adsorption give rise to non-magnetic semiconducting ground state. Our results illustrate that stanene has a reactive and functionalizable surface similar to graphene or silicene. - Highlights: • Alkali and alkaline-earth metal atoms form stronger bonds with stanene compared to other group IV monolayers. • Semi-metallic stanene becomes nonmagnetic metal for Li, Na, K, Mg, and Ca atoms adsorption. • Semi-metallic stanene becomes nonmagnetic semiconductor with 94 meV band gap for Be atom adsorption.

  14. A laboratory manual for the determination of metals in water and wastewater by atomic absorption spectrophotometry

    International Nuclear Information System (INIS)

    Smith, R.

    1983-01-01

    This guide presents, in addition to a brief discussion of the basic principles and practical aspects of atomic absorption spectrophotometry, a scheme of analysis for the determination of 19 metals in water and wastewater, 16 by flame atomic absorption and 3 by vapour generation techniques. Simplicity, speed and accuracy were the main criteria considered in the selection of the various methods

  15. Effect of temperature on atom-atom collision chain length in metals

    International Nuclear Information System (INIS)

    Makarov, A.A.; Demkin, N.A.; Lyashchenko, B.G.

    1981-01-01

    Focused atom-atom collision chain lengths are calculated for fcc-crystals with account of thermal oscillations. The model of solid spheres with the Born-Merier potential has been used in the calculations. The dependence of chain lengths on the temperature, energy and movement direction of the first chain atom for Cu, Au, Ag, Pb, Ni is considered. The plot presented shows that the chain lengths strongly decrease with temperature growth, for example, for the gold at T=100 K the chain length equals up to 37 interatomic spacings, whereas at T=1000 K their length decreases down to 5 interatomic distances. The dependence of the energy loss by the chain atoms on the atom number in the chain is obtained in a wide range of crystal temperature and the primary chain atom energy [ru

  16. High-speed cinematography of gas-metal atomization

    Energy Technology Data Exchange (ETDEWEB)

    Ting, Jason [ALCOA Specialty Metals Division, 100 Technical Drive, Alcoa Center, PA 15069 (United States)]. E-mail: jason.ting@alcoa.com; Connor, Jeffery [Material Science Engineering Department, University of Pittsburgh, Pittsburgh, PA 15260 (United States); Ridder, Stephen [Metallurgical Processing Group, NIST, 100 Bureau Dr. Stop 8556, Gaithersburg, MD 20899 (United States)

    2005-01-15

    A high-speed cinematographic footage of a 304L stainless steel gas atomization, recorded at the National Institute of Standard and Technology (NIST), was analyzed using a discrete Fourier transform (DFT) algorithm. The analysis showed the gas atomization process possesses two prominent frequency ranges of melt oscillation (pulsation). A low-frequency oscillation in the melt flow occurring between 5.41 and 123 Hz, with a dominant frequency at 9.93 Hz, was seen in the recirculation zone adjacent to the melt orifice. A high-frequency melt oscillation range was observed above 123 Hz, and was more prominent one melt-tip-diameter downstream in the melt atomization image than upstream near the melt tip. This high-frequency range may reflect the melt atomization frequency used to produce finely atomized powder. This range also included a prominent high frequency at 1273 Hz, which dominated in the image further away downstream from the melt tip. This discrete high-frequency oscillation is most probably caused by the aeroacoustic ''screech'' phenomenon, intrasound (<20 kHz), a result of the atomizing gas jets undergoing flow resonance. It is hypothesized that this discrete intrinsic aeroacoustic tone may enhance melt breakup in the atomization process with evidence of this fact in the melt images.

  17. High-speed cinematography of gas-metal atomization

    International Nuclear Information System (INIS)

    Ting, Jason; Connor, Jeffery; Ridder, Stephen

    2005-01-01

    A high-speed cinematographic footage of a 304L stainless steel gas atomization, recorded at the National Institute of Standard and Technology (NIST), was analyzed using a discrete Fourier transform (DFT) algorithm. The analysis showed the gas atomization process possesses two prominent frequency ranges of melt oscillation (pulsation). A low-frequency oscillation in the melt flow occurring between 5.41 and 123 Hz, with a dominant frequency at 9.93 Hz, was seen in the recirculation zone adjacent to the melt orifice. A high-frequency melt oscillation range was observed above 123 Hz, and was more prominent one melt-tip-diameter downstream in the melt atomization image than upstream near the melt tip. This high-frequency range may reflect the melt atomization frequency used to produce finely atomized powder. This range also included a prominent high frequency at 1273 Hz, which dominated in the image further away downstream from the melt tip. This discrete high-frequency oscillation is most probably caused by the aeroacoustic ''screech'' phenomenon, intrasound (<20 kHz), a result of the atomizing gas jets undergoing flow resonance. It is hypothesized that this discrete intrinsic aeroacoustic tone may enhance melt breakup in the atomization process with evidence of this fact in the melt images

  18. He atom surface spectroscopy: Surface lattice dynamics of insulators, metals and metal overlayers

    International Nuclear Information System (INIS)

    1990-01-01

    During the first three years of this grant (1985--1988) the effort was devoted to the construction of a state-of-the-art He atom scattering (HAS) instrument which would be capable of determining the structure and dynamics of metallic, semiconductor or insulator crystal surfaces. The second three year grant period (1988--1991) has been dedicated to measurements. The construction of the instrument went better than proposed; it was within budget, finished in the proposed time and of better sensitivity and resolution than originally planned. The same success has been carried over to the measurement phase where the concentration has been on studies of insulator surfaces, as discussed in this paper. The experiments of the past three years have focused primarily on the alkali halides with a more recent shift to metal oxide crystal surfaces. Both elastic and inelastic scattering experiments were carried out on LiF, NaI, NaCl, RbCl, KBr, RbBr, RbI, CsF, CsI and with some preliminary work on NiO and MgO

  19. Spin-rotation interaction of alkali-metal endash He-atom pairs

    International Nuclear Information System (INIS)

    Walker, T.G.; Thywissen, J.H.; Happer, W.

    1997-01-01

    A treatment of the spin-rotation coupling between alkali-metal atoms and He atoms is presented. Rotational distortions are accounted for in the wave function using a Coriolis interaction in the rotating frame. The expectation value of the spin-orbit interaction gives values of the spin-rotation coupling that explain previous experimental results. For spin-exchange optical pumping, the results suggest that lighter alkali-metal atoms would be preferred spin-exchange partners, other factors being equal. copyright 1997 The American Physical Society

  20. Atomic-scale simulations of the mechanical deformation of nanocrystalline metals

    DEFF Research Database (Denmark)

    Schiøtz, Jakob; Vegge, Tejs; Di Tolla, Francesco

    1999-01-01

    that the main deformation mode is sliding in the grain boundaries through a large number of uncorrelated events, where a few atoms (or a few tens of atoms) slide with respect to each other. Little dislocation activity is seen in the grain interiors. The localization of the deformation to the grain boundaries......Nanocrystalline metals, i.e., metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the plastic behavior of nanocrystalline copper. The simulations show...

  1. Reagent-Free Electrophoretic Synthesis of Few-Atom-Thick Metal Oxide Nanosheets

    DEFF Research Database (Denmark)

    Hou, Chengyi; Zhang, Minwei; Zhang, Lili

    2017-01-01

    Engineering traditional materials into the new form of atomic and free-standing two-dimensional structures is of both fundamental interest and practical significance, but it is in general facing challenges especially for metal oxide semiconductors. We herein report an ultragreen method for the cost......-effective and fast preparation of atomic metal oxide nanosheets that can be further transformed into nanofilms. The method combines top-down building block synthesis and bottom-up electrophoretic assembly in water under ambient conditions, using only bulk metal and Milli-Q water without involving any additional...

  2. Emission Channeling Studies of the Lattice Site of Oversized Alkali Atoms Implanted in Metals

    CERN Multimedia

    2002-01-01

    % IS340 \\\\ \\\\ As alkali atoms have the largest atomic radius of all elements, the determination of their lattice configuration following implantation into metals forms a critical test for the various models predicting the lattice site of implanted impurity atoms. The site determination of these large atoms will especially be a crucial check for the most recent model that relates the substitutional fraction of oversized elements to their solution enthalpy. Recent exploratory $^{213}$Fr and $^{221}$Fr $\\alpha$-emission channeling experiments at ISOLDE-CERN and hyperfine interaction measurements on Fr implanted in Fe gave an indication for anomalously large substitutional fractions. To investigate further the behaviour of Fr and other alkali atoms like Cs and Rb thoroughly, more on-line emission channeling experiments are needed. We propose a number of shifts for each element, where the temperature of the implanted metals will be varied between 50$^\\circ$ and 700$^\\circ$~K. Temperature dependent measurements wi...

  3. Trends in preconcentration procedures for metal determination using atomic spectrometry techniques

    International Nuclear Information System (INIS)

    Godoi Pereira, M. de; Arruda, M.A.Z.

    2003-01-01

    Methods for metal preconcentration are often described in the literature. However, purposes are often different, depending on whether the methods are applied in environmental, clinical or technological fields. The respective method needs to be efficient, give high sensitivity, and ideally also is selective which is useful when used in combination with atomic spectroscopy. This review presents the actual tendencies in metal preconcentration using techniques such as flame atomic absorption spectrometry (FAAS), electrothermal atomic absorption spectrometry (ETAAS), hydride generation atomic absorption spectrometry (HGAAS), inductively coupled plasma optical emission spectrometry (ICP OES) and inductively coupled plasma mass spectrometry (ICP-MS). Procedures based on related to electrochemical, coprecipitation/precipitation, liquid-liquid and solid-liquid extraction and atom trapping mechanisms are presented. (author)

  4. 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)

  5. s-wave elastic scattering of antihydrogen off atomic alkali-metal targets

    International Nuclear Information System (INIS)

    Sinha, Prabal K.; Ghosh, A. S.

    2006-01-01

    We have investigated the s-wave elastic scattering of antihydrogen atoms off atomic alkali-metal targets (Li, Na, K, and Rb) at thermal energies (10 -16 -10 -4 a.u.) using an atomic orbital expansion technique. The elastic cross sections of these systems at thermal energies are found to be very high compared to H-H and H-He systems. The theoretical models employed in this study are so chosen to consider long-range forces dynamically in the calculation. The mechanism of cooling suggests that Li may be considered to be a good candidate as a buffer gas for enhanced cooling of antihydrogen atoms to ultracold temperature

  6. The effect of atoms excited by electron beam on metal evaporation

    CERN Document Server

    Xie Guo Feng; Ying Chun Tong

    2002-01-01

    In atomic vapor laser isotope separation (AVLIS), the metal is heated to melt by electron beams. The vapor atoms may be excited by electrons when flying through the electron beam. The excited atoms may be deexcited by inelastic collision during expansion. The electronic energy transfers translational energy. In order to analyse the effect of reaction between atoms and electron beams on vapor physical parameters, such as density, velocity and temperature, direct-simulation Monte Carlo method (DSMC) is used to simulate the 2-D gadolinium evaporation from long and narrow crucible. The simulation results show that the velocity and temperature of vapor increase, and the density decreases

  7. 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

  8. Adsorption and migration of single metal atoms on the calcite (10.4) surface

    International Nuclear Information System (INIS)

    Pinto, H; Haapasilta, V; Lokhandwala, M; Foster, Adam S; Öberg, S

    2017-01-01

    Transition metal atoms are one of the key ingredients in the formation of functional 2D metal organic coordination networks. Additionally, the co-deposition of metal atoms can play an important role in anchoring the molecular structures to the surface at room temperature. To gain control of such processes requires the understanding of adsorption and diffusion properties of the different transition metals on the target surface. Here, we used density functional theory to investigate the adsorption of 3 d (Ti, Cr, Fe, Ni, Cu), 4 d (Zr, Nb, Mo, Pd, Ag) and 5 d (Hf, W, Ir, Pt, Au) transition metal adatoms on the insulating calcite (10.4) surface. We identified the most stable adsorption sites and calculated binding energies and corresponding ground state structures. We find that the preferential adsorption sites are the Ca–Ca bridge sites. Apart from the Cr, Mo, Cu, Ag and Au all the studied metals bind strongly to the calcite surface. The calculated migration barriers for the representative Ag and Fe atoms indicates that the metal adatoms are mobile on the calcite surface at room temperature. Bader analysis suggests that there is no significant charge transfer between the metal adatoms and the calcite surface. (paper)

  9. Testing of Frank's hypothesis on a containerless packing of macroscopic soft spheres and comparison with mono-atomic metallic liquids

    International Nuclear Information System (INIS)

    Sahu, K.K.; Wessels, V.; Kelton, K.F.; Loeffler, J.F.

    2011-01-01

    Highlights: → Testing of Frank's hypothesis for Centripetal Packing (CP) has been proposed. → It is shown that CP is an idealized model for Monatomic Supercooled Liquid (MSL). → The CP is fit for comparing with studies on MSL in a containerless environment. → We measure local orders in CP by HA and BOO methods for the first time. → It is shown that icosahedral order is greater in CP than MSL and reasons explored. - Abstract: It is well-known that metallic liquids can exist below their equilibrium melting temperature for a considerable time. To explain this, Frank proposed that icosahedral ordering, incompatible with crystalline long-range order, is prevalent in the atomic structure of these liquids, stabilizing them and enabling them to be supercooled. Some studies of the atomic structures of metallic liquids using Beam-line Electrostatic Levitation (BESL; containerless melting), and other techniques, support this hypothesis . Here we examine Frank's hypothesis in a system of macroscopic, monodisperse deformable spheres obtained by containerless packing under the influence of centripetal force. The local structure of this packing is analyzed and compared with atomic ensembles of liquid transition metals obtained by containerless melting using the BESL method.

  10. Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles.

    Science.gov (United States)

    Liu, Lichen; Corma, Avelino

    2018-05-23

    Metal species with different size (single atoms, nanoclusters, and nanoparticles) show different catalytic behavior for various heterogeneous catalytic reactions. It has been shown in the literature that many factors including the particle size, shape, chemical composition, metal-support interaction, and metal-reactant/solvent interaction can have significant influences on the catalytic properties of metal catalysts. The recent developments of well-controlled synthesis methodologies and advanced characterization tools allow one to correlate the relationships at the molecular level. In this Review, the electronic and geometric structures of single atoms, nanoclusters, and nanoparticles will be discussed. Furthermore, we will summarize the catalytic applications of single atoms, nanoclusters, and nanoparticles for different types of reactions, including CO oxidation, selective oxidation, selective hydrogenation, organic reactions, electrocatalytic, and photocatalytic reactions. We will compare the results obtained from different systems and try to give a picture on how different types of metal species work in different reactions and give perspectives on the future directions toward better understanding of the catalytic behavior of different metal entities (single atoms, nanoclusters, and nanoparticles) in a unifying manner.

  11. Relaxation volumes of self-interstitial-atoms and vacancies in metals

    International Nuclear Information System (INIS)

    Ehrhart, P.

    1983-01-01

    Experimental results for the relaxation volumes of self-interstitial-atoms and vacancies as obtained after low temperature irradiation of different metals are reviewed. For fcc metals the relaxation volumes of the SIA's are very similar: ΔVsup(rel) = 1.6 +- 0.3 atomic volumes. This value is valid as well for the pure fcc metals (Al, Cu, Ni) as for different alloys. Vacancy relaxation volumes are small and vary between: ΔVsup(rel) = -0.05 and -0.25 atomic volumes. For bcc metals (Fe, Mo) the relaxation volume of the SIA is significantly smaller: ΔVsup(rel) = 1.1 +- 0.2 atomic volumes. In spite of the obvious similarity of the close-packed fcc and hcp structures, the SIA parameters for hcp metals are much different: ΔVsup(rel) = 3.5 for Zn, ΔVsup(rel) = 1.5 for Co and ΔVsup(rel) = 0.6 at. vol. for Zr. Vacancy relaxation volumes seem to be small as in cubic metals. The influence of lattice nonharmonicity on the validity of an extrapolation of the values determined at 6 K to higher temperatures is discussed. (author)

  12. Atomic-level Electron Microscopy of Metal and Alloy Electrocatalysts

    DEFF Research Database (Denmark)

    Deiana, Davide

    , the elemental distribution of the PtxY, before and after the electrochemical tests, has been determined. A core-shell structure is formed after the ORR chemical treatment, with an alloyed core embedded by a ~1 nm Pt-rich shell, due to the segregation of the Y from the first few atomic layers of the particle...... was the only matching structure. In the case of Pd−Hg, a core-shell structure has been found, with a pure Pd core and a Pd-Hg shell. Through atomic resolution STEM, the structure of the alloy in the shell of different particles has been revealed, showing the formation of an ordered alloy structure....... flat surfaces and exposed to different sintering conditions. Ex situ STEM imaging has been used to monitor the variation of the particle dimensions through the analysis of particle area distributions. Clusters with a monomodal size distribution exhibited intrinsic sintering resistance on different...

  13. Flotation atomic absorption determination of bismuth in nonferrous metal alloys

    International Nuclear Information System (INIS)

    Ososkov, V.K.; Plintus, A.M.; Kornelli, M.Eh.; Zakhariya, A.N.; Lozanova, E.V.

    1986-01-01

    Technique of flotation concentration and atomic absorption determination of bismuth microquantities in alloys on the basis of copper and zinc has been developed. Fine-dispersed EhDEh-10P anionite was used as a carrier in flotation concentration. State standard samples (SSS) of brasses and German silver were used as analysed objects. Effect of macrocomponents on the results of bismuth content determination has been studied. Satisfactory coincidence of the results obtained and SSS certificates is shown

  14. Intelligent Sensors for Atomization Processing of Molten Metals and Alloys

    Science.gov (United States)

    1988-06-01

    20ff. 12. Hirleman, Dan E. Particle Sizing by Optical , Nonimaging Techniques. Liquid Particle Size Measurement Techniques, ASTM, 1984, pp. 35ff. 13...sensors are based on electric, electromagnetic or optical principles, the latter being most developed in fields obviously related to atomization. Optical ...beams to observe various interference, diffraction, and heterodyning effects, and to observe, with high signal-to-noise ratio, even weak optical

  15. Stripping scattering of fast atoms on surfaces of metal-oxide crystals and ultrathin films

    International Nuclear Information System (INIS)

    Blauth, David

    2010-01-01

    In the framework of the present dissertation the interactions of fast atoms with surfaces of bulk oxides, metals and thin films on metals were studied. The experiments were performed in the regime of grazing incidence of atoms with energies of some keV. The advantage of this scattering geometry is the high surface sensibility and thus the possibility to determine the crystallographic and electronic characteristics of the topmost surface layer. In addition to these experiments, the energy loss and the electron emission induced by scattered projectiles was investigated. The energy for electron emission and exciton excitation on Alumina/NiAl(110) and SiO 2 /Mo(112) are determined. By detection of the number of projectile induced emitted electrons as function of azimuthal angle for the rotation of the target surface, the geometrical structure of atoms forming the topmost layer of different adsorbate films on metal surfaces where determined via ion beam triangulation. (orig.)

  16. The importance of atomic and molecular correlation on the bonding in transition metal compounds

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Walch, Stephen P.

    1986-01-01

    The determination of accurate spectroscopic parameters for molecular systems containing transition metal atoms is shown to require extensive data sets and a high level correlation treatment, and techniques and their limitations are considered. Extensive results reported on the transition metal atoms, hydrides, oxides, and dimers makes possible the design of a calculation to correctly describe the mixing of different atomic asymptotes, and to give a correct balance between molecular bonding and exchange interactions. Examples considered include the dipole moment of the 2Delta state of NiH, which can help determine the mixture of 3d(8)4s(2) and 3d(9)4s(1) in the NiH wavefunction, and the bonding in CrO, where an equivalent description of the relative energies associated with the Cr 3d-3d atomic exchange and the Cr-O bond is important.

  17. Single Pt Atoms Confined into a Metal-Organic Framework for Efficient Photocatalysis.

    Science.gov (United States)

    Fang, Xinzuo; Shang, Qichao; Wang, Yu; Jiao, Long; Yao, Tao; Li, Yafei; Zhang, Qun; Luo, Yi; Jiang, Hai-Long

    2018-02-01

    It is highly desirable yet remains challenging to improve the dispersion and usage of noble metal cocatalysts, beneficial to charge transfer in photocatalysis. Herein, for the first time, single Pt atoms are successfully confined into a metal-organic framework (MOF), in which electrons transfer from the MOF photosensitizer to the Pt acceptor for hydrogen production by water splitting under visible-light irradiation. Remarkably, the single Pt atoms exhibit a superb activity, giving a turnover frequency of 35 h -1 , ≈30 times that of Pt nanoparticles stabilized by the same MOF. Ultrafast transient absorption spectroscopy further unveils that the single Pt atoms confined into the MOF provide highly efficient electron transfer channels and density functional theory calculations indicate that the introduction of single Pt atoms into the MOF improves the hydrogen binding energy, thus greatly boosting the photocatalytic H 2 production activity. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Generation of dense, pulsed beams of refractory metal atoms using two-stage laser ablation

    International Nuclear Information System (INIS)

    Kadar-Kallen, M.A.; Bonin, K.D.

    1994-01-01

    We report a technique for generating a dense, pulsed beam of refractory metal atoms using two-stage laser ablation. An atomic beam of uranium was produced with a peak, ground-state number density of 1x10 12 cm -3 at a distance of z=27 cm from the source. This density can be scaled as 1/z 3 to estimate the density at other distances which are also far from the source

  19. Dynamical interaction of He atoms with metal surfaces: Charge transfer processes

    International Nuclear Information System (INIS)

    Flores, F.; Garcia Vidal, F.J.; Monreal, R.

    1993-01-01

    A self-consistent Kohn-Sham LCAO method is presented to calculate the charge transfer processes between a He * -atom and metal surfaces. Intra-atomic correlation effects are taken into account by considering independently each single He-orbital and by combining the different charge transfer processes into a set of dynamical rate equations for the different ion charge fractions. Our discussion reproduces qualitatively the experimental evidence and gives strong support to the method presented here. (author). 24 refs, 4 figs

  20. Transfer matrix treatment of atomic chemisorption on transition metal surface

    International Nuclear Information System (INIS)

    Mariz, A.M.; Koiller, B.

    1980-05-01

    The atomic adsorption of hydrogen on paramagnetic nickel 100 surface is studied, using the Green's function formalism and the transfer matrix technique, which allows the treatment of the geometry of the system in a simple manner. Electronic correlation at the adatom orbital in a self consistent Hartree-Fock approach is incorporated. The adsorption energy, local density of states and charge transfer between the solid and the adatom are calculated for different crystal structures (sc and fcc) and adatom positions at the surface. The results are discussed in comparison with other theories and with available experimental data, with satisfactory agreement. (Author) [pt

  1. Long-range interactions between excited helium and alkali-metal atoms

    KAUST Repository

    Zhang, J.-Y.

    2012-12-03

    The dispersion coefficients for the long-range interaction of the first four excited states of He, i.e., He(2 1,3S) and He(2 1,3P), with the low-lying states of the alkali-metal atoms Li, Na, K, and Rb are calculated by summing over the reduced matrix elements of the multipole transition operators. For the interaction between He and Li the uncertainty of the calculations is 0.1–0.5%. For interactions with other alkali-metal atoms the uncertainty is 1–3% in the coefficient C5, 1–5% in the coefficient C6, and 1–10% in the coefficients C8 and C10. The dispersion coefficients Cn for the interaction of He(2 1,3S) and He(2 1,3P) with the ground-state alkali-metal atoms and for the interaction of He(2 1,3S) with the alkali-metal atoms in their first 2P states are presented in this Brief Report. The coefficients for other pairs of atomic states are listed in the Supplemental Material.

  2. Comparison of void strengthening in fcc and bcc metals: Large-scale atomic-level modelling

    International Nuclear Information System (INIS)

    Osetsky, Yu.N.; Bacon, D.J.

    2005-01-01

    Strengthening due to voids can be a significant radiation effect in metals. Treatment of this by elasticity theory of dislocations is difficult when atomic structure of the obstacle and dislocation is influential. In this paper, we report results of large-scale atomic-level modelling of edge dislocation-void interaction in fcc (copper) and bcc (iron) metals. Voids of up to 5 nm diameter were studied over the temperature range from 0 to 600 K. We demonstrate that atomistic modelling is able to reveal important effects, which are beyond the continuum approach. Some arise from features of the dislocation core and crystal structure, others involve dislocation climb and temperature effects

  3. Metals on graphene and carbon nanotube surfaces: From mobile atoms to atomtronics to bulk metals to clusters and catalysts

    KAUST Repository

    Sarkar, Santanu C.

    2014-01-14

    In this Perspective, we present an overview of recent fundamental studies on the nature of the interaction between individual metal atoms and metal clusters and the conjugated surfaces of graphene and carbon nanotube with a particular focus on the electronic structure and chemical bonding at the metal-graphene interface. We discuss the relevance of organometallic complexes of graphitic materials to the development of a fundamental understanding of these interactions and their application in atomtronics as atomic interconnects, high mobility organometallic transistor devices, high-frequency electronic devices, organometallic catalysis (hydrogen fuel generation by photocatalytic water splitting, fuel cells, hydrogenation), spintronics, memory devices, and the next generation energy devices. We touch on chemical vapor deposition (CVD) graphene grown on metals, the reactivity of its surface, and its use as a template for asymmetric graphene functionalization chemistry (ultrathin Janus discs). We highlight some of the latest advances in understanding the nature of interactions between metals and graphene surfaces from the standpoint of metal overlayers deposited on graphene and SWNT thin films. Finally, we comment on the major challenges facing the field and the opportunities for technological applications. © 2013 American Chemical Society.

  4. Synthesis and Doping of Ligand-Protected Atomically-Precise Metal Nanoclusters

    KAUST Repository

    Aljuhani, Maha A.

    2016-05-01

    Rapidly expanding research in nanotechnology has led to exciting progress in a versatile array of applications from medical diagnostics to catalysis. This success resulted from the manipulation of the desired properties of nanomaterials by controlling their size, shape, and composition. Among the most thriving areas of research about nanoparticle is the synthesis and doping of the ligand-protected atomically-precise metal nanoclusters. In this thesis, we developed three different novel metal nanoclusters, such as doped Ag29 with five gold (Au) atoms leading to enhance its quantum yield with remarkable stability. We also developed half-doped (alloyed) cluster of Ni6 nanocluster with molybdenum (Mo). This enabled enhanced stability and better catalytic activity. The third metal nanocluster that we synthesized was Au28 nanocluster by using di-thiolate as the ligand stabilizer instead of mono-thiolate. The new metal clusters obtained have been characterized by spectroscopic, electrochemical and crystallographic methods.

  5. Atomic polar tensors and acid-base properties of metal-oxide building blocks

    International Nuclear Information System (INIS)

    Ferris, K.F.

    1993-02-01

    The sensitivity of the atomic polar tensor to compositional substituents is reported for the alkali silicate series. Rotational invariants, effective atomic charge (GAPT) and charge normalized anisotropy and dipole (α n and γ n ) are used to characterize the charge distribution and chemical environment of the atomic sites. Comparison of α n and γ n with a series of known Bronsted and Lewis acids and bases suggests that these rotational invariants may act as indicators for metal-oxide site acidities. Basis set and electron correlation particularly affect the determined effective charge, but show minimal effect on α and γ quantities

  6. A slow atomic diffusion process in high-entropy glass-forming metallic melts

    Science.gov (United States)

    Chen, Changjiu; Wong, Kaikin; Krishnan, Rithin P.; Embs, Jan P.; Chathoth, Suresh M.

    2018-04-01

    Quasi-elastic neutron scattering has been used to study atomic relaxation processes in high-entropy glass-forming metallic melts with different glass-forming ability (GFA). The momentum transfer dependence of mean relaxation time shows a highly collective atomic transport process in the alloy melts with the highest and lowest GFA. However, a jump diffusion process is the long-range atomic transport process in the intermediate GFA alloy melt. Nevertheless, atomic mobility close to the melting temperature of these alloy melts is quite similar, and the temperature dependence of the diffusion coefficient exhibits a non-Arrhenius behavior. The atomic mobility in these high-entropy melts is much slower than that of the best glass-forming melts at their respective melting temperatures.

  7. Nonlocal Response of Metallic Nanospheres Probed by Light, Electrons, and Atoms

    DEFF Research Database (Denmark)

    Christensen, Thomas; Yan, Wei; Raza, Søren

    2014-01-01

    Inspired by recent measurements on individual metallic nanospheres that cannot be explained with traditional classical electrodynamics, we theoretically investigate the effects of nonlocal response by metallic nanospheres in three distinct settings: atomic spontaneous emission, electron energy loss...... blueshifted surface plasmon but also an infinite series of bulk plasmons that have no counterpart in a local-response approximation. We show that these increasingly blueshifted multipole plasmons become spectrally more prominent at shorter probe-to-surface separations and for decreasing nanosphere radii...

  8. Controlling Magnetism of a Complex Metallic System Using Atomic Individualism

    Science.gov (United States)

    Mudryk, Y.; Paudyal, D.; Pecharsky, V. K.; Gschneidner, K. A., Jr.; Misra, S.; Miller, G. J.

    2010-08-01

    When the complexity of a metallic compound reaches a certain level, a specific location in the structure may be critically responsible for a given fundamental property of a material while other locations may not play as much of a role in determining such a property. The first-principles theory has pinpointed a critical location in the framework of a complex intermetallic compound—Gd5Ge4—that resulted in a controlled alteration of the magnetism of this compound using precise chemical tools.

  9. [Applications of atomic emission spectrum from liquid electrode discharge to metal ion detection].

    Science.gov (United States)

    Mao, Xiu-Ling; Wu, Jian; Ying, Yi-Bin

    2010-02-01

    The fast and precise detection of metal ion is an important research project concerning studies in diverse academic fields and different kinds of detecting technologies. In the present paper, the authors review the research on atomic emission spectrum based on liquid electrode discharge and its applications in the detection of metal ion. In the first part of this paper the principles and characteristics of the methods based on electrochemistry and spectroscopy were introduced. The methods of ion-selective electrode (ISE), anodic stripping voltammetry, atomic emission spectrum and atomic absorption spectrum were included in this part and discussed comparatively. Then the principles and characteristics of liquid electrode spectra for metal ion detection were introduced. The mechanism of the plasma production and the characteristics of the plasma spectrum as well as its advantages compared with other methods were discussed. Secondly, the authors divided the discharge system into two types and named them single liquid-electrode discharge and double-liquid electrode respectively, according to the number of the liquid electrode and the configuration of the discharge system, and the development as well as the present research status of each type was illustrated. Then the characteristics and configurations of the discharge systems including ECGD, SCGD, LS-APGD and capillary discharge were discussed in detail as examples of the two types. By taking advantage of the technology of atomic emission spectrum based on liquid electrode discharge, the detecting limit of heavy metals such as copper, mercury and argent as well as active metal ions including sodium, potass and magnesium can achieve microg x L(-1). Finally, the advantages and problems of the liquid-electrode discharge applied in detection of metal ion were discussed. And the applications of the atomic emission spectrum based on liquid electrode discharge were prospected.

  10. Fragmented metastable states exist in an attractive bose-einstein condensate for atom numbers well above the critical number of the Gross-Pitaevskii theory.

    Science.gov (United States)

    Cederbaum, Lorenz S; Streltsov, Alexej I; Alon, Ofir E

    2008-02-01

    It is well known that attractive condensates do not posses a stable ground state in three dimensions. The widely used Gross-Pitaevskii theory predicts the existence of metastable states up to some critical number N(cr)(GP) of atoms. It is demonstrated here that fragmented metastable states exist for atom numbers well above N(cr)(GP). The fragments are strongly overlapping in space. The results are obtained and analyzed analytically as well as numerically. The implications are discussed.

  11. Controlling magnetism of MoS2 sheets by embedding transition-metal atoms and applying strain.

    Science.gov (United States)

    Zhou, Yungang; Su, Qiulei; Wang, Zhiguo; Deng, Huiqiu; Zu, Xiaotao

    2013-11-14

    Prompted by recent experimental achievement of transition metal (TM) atoms substituted in MoS2 nanostructures during growth or saturating existing vacancies (Sun et al., ACS Nano, 2013, 7, 3506; Deepak et al., J. Am. Chem. Soc., 2007, 129, 12549), we explored, via density functional theory, the magnetic properties of a series of 3d TM atoms substituted in a MoS2 sheet, and found that Mn, Fe, Co, Ni, Cu and Zn substitutions can induce magnetism in the MoS2 sheet. The localizing unpaired 3d electrons of TM atoms respond to the introduction of a magnetic moment. Depending on the species of TM atoms, the substituted MoS2 sheet can be a metal, semiconductor or half-metal. Remarkably, the applied elastic strain can be used to control the strength of the spin-splitting of TM-3d orbitals, leading to an effective manipulation of the magnetism of the TM-substituted MoS2 sheet. We found that the magnetic moment of the Mn- and Fe-substituted MoS2 sheets can monotonously increase with the increase of tensile strain, while the magnetic moment of Co-, Ni-, Cu- and Zn-substituted MoS2 sheets initially increases and then decreases with the increase of tensile strain. An instructive mechanism was proposed to qualitatively explain the variation of magnetism with elastic strain. The finding of the magnetoelastic effect here is technologically important for the fabrication of strain-driven spin devices on MoS2 nanostructures, which allows us to go beyond the current scope limited to the spin devices within graphene and BN-based nanostructures.

  12. The properties of helium atoms and positrons as impurities in metals

    International Nuclear Information System (INIS)

    Pendry, J.B.

    1980-01-01

    Topics covered include: (A) atoms in simple metals: (1) the highly repulsive e - /He interaction and its consequences for binding energies in simple metals; (2) binding energy calculations for jellium and their implications for validity of pair-potential He/M interactions; and (3) the need for experimental data on high negative binding energy systems: (B) low energy positrons in simple metals: (1) behaviour of the positron especially its range (< 100A); (2) consequences for experiments on voids; and (3) possibility for non-destructive depth profiling of defect concentration. (author)

  13. 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.

  14. Dynamics of a Rydberg hydrogen atom near a metal surface in the electron-extraction scheme

    Energy Technology Data Exchange (ETDEWEB)

    Iñarrea, Manuel [Área de Física Aplicada, Universidad de La Rioja, Logroño (Spain); Lanchares, Víctor [Departamento de Matemáticas y Computación, Universidad de La Rioja, Logroño, La Rioja (Spain); Palacián, Jesús [Departamento de Ingeniería Matemática e Informática, Universidad Pública de Navarra, Pamplona (Spain); Pascual, Ana I. [Departamento de Matemáticas y Computación, Universidad de La Rioja, Logroño, La Rioja (Spain); Salas, J. Pablo, E-mail: josepablo.salas@unirioja.es [Área de Física Aplicada, Universidad de La Rioja, Logroño (Spain); Yanguas, Patricia [Departamento de Ingeniería Matemática e Informática, Universidad Pública de Navarra, Pamplona (Spain)

    2015-01-23

    We study the classical dynamics of a Rydberg hydrogen atom near a metal surface in the presence of a constant electric field in the electron-extraction situation [1], e.g., when the field attracts the electron to the vacuum. From a dynamical point of view, this field configuration provides a dynamics richer than in the usual ion-extraction scheme, because, depending on the values of field and the atom–surface distance, the atom can be ionized only towards the metal surface, only to the vacuum or to the both sides. The evolution of the phase space structure as a function of the atom–surface distance is explored in the bound regime of the atom. In the high energy regime, the ionization mechanism is also investigated. We find that the classical results of this work are in good agreement with the results obtained in the wave-packet propagation study carried out by So et al. [1]. - Highlights: • We study a classical hydrogen atom near a metal surface plus a electric field. • We explore the phase space structure as a function of the field strength. • We find most of the electronic orbits are oriented along the field direction. • We study the ionization of the atom for several atom–surface distances. • This classical study is in good agreement with the quantum results.

  15. Determination of heavy metals in polar snow and ice by laser-excited atomic fluorescence spectrometry

    International Nuclear Information System (INIS)

    Bolshov, M.A.; Boutron, C.F.

    1994-01-01

    The new laser-excited atomic fluorescence spectrometry technique offers unrivalled sensitivity for the determination of trace metals in a wide variety of samples. This has allowed the direct determination of Pb, Cd and Bi in Antarctic and Greenland snow and ice down to the sub pg/g level. (authors). 11 refs., 2 figs

  16. Laser-induced fluorescence of metal-atom impurities in a neutral beam

    International Nuclear Information System (INIS)

    Burrell, C.F.; Pyle, R.V.; Sabetimani, Z.; Schlachter, A.S.

    1984-10-01

    The need to limit impurities in fusion devices to low levels is well known. We have investigated, by the technique of laser-induced fluorescence, the concentration of heavy-metal atoms in a neutral beam caused by their evaporation from the hot filaments in a conventional high-current multifilament hydrogen-ion source

  17. [Novel Hyphenated Techniques of Atomic Spectrometry for Metal Species Interaction with Biomolecules].

    Science.gov (United States)

    Li, Yan; Yan, Xiu-ping

    2015-09-01

    Trace metals may be adopted by biological systems to assist in the syntheses and metabolic functions of genes (DNA and RNA) and proteins in the environment. These metals may be beneficial or may pose a risk to humans and other life forms. Novel hybrid techniques are required for studies on the interaction between different metal species and biomolecules, which is significant for biology, biochemistry, nutrition, agriculture, medicine, pharmacy, and environmental science. In recent years, our group dwells on new hyphenated techniques based on capillary electrophoresis (CE), electrothermal atomic absorption spectrometry (ETAAS), and inductively coupled plasma mass spectroscopy (ICP-MS), and their application for different metal species interaction with biomolecules such as DNA, HSA, and GSH. The CE-ETAAS assay and CE-ICP-MS assay allow sensitively probing the level of biomolecules such as DNA damage by different metal species and extracting the kinetic and thermodynamic information on the interactions of different metal species with biomolecules, provides direct evidences for the formation of different metal species--biomolecule adducts. In addition, the consequent structural information were extracted from circular dichroism (CD) and X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and Fourier transform infrared (FTIR) spectroscopy. The present works represent the most complete and extensive study to date on the interactions between different metal species with biomolecules, and also provide new evidences for and insights into the interactions of different metal species with biomolecules for further understanding of the toxicological effects of metal species.

  18. Modulating the electronic and magnetic properties of bilayer borophene via transition metal atoms intercalation: from metal to half metal and semiconductor.

    Science.gov (United States)

    Zhang, Xiuyun; Sun, Yi; Ma, Liang; Zhao, Xinli; Yao, Xiaojing

    2018-07-27

    Borophene, a two-dimensional monolayer made of boron atoms, has attracted wide attention due to its appealing properties. Great efforts have been devoted to fine tuning its electronic and magnetic properties for desired applications. Herein, we theoretically investigate the versatile electronic and magnetic properties of bilayer borophene (BLB) intercalated by 3d transition metal (TM) atoms, TM@BLBs (TM = Ti-Fe), using ab initio calculations. Four allotropes of AA-stacking (α 1 -, β-, β 12 - and χ 3 -) BLBs with different intercalation concentrations of TM atoms are considered. Our results show that the TM atoms are strongly bonded to the borophene layers with fairly large binding energies, around 6.31 ∼ 15.44 eV per TM atom. The BLBs with Cr and Mn intercalation have robust ferromagnetism, while for the systems decorated with Fe atoms, fruitful magnetic properties, such as nonmagnetic, ferromagnetic or antiferromagnetic, are identified. In particular, the α 1 - and β-BLBs intercalated by Mn or Fe atom can be transformed into a semiconductor, half metal or graphene-like semimetal. Moreover, some heavily doped TM@BLBs expose high Curie temperatures above room temperature. The attractive properties of TM@BLBs entail an efficient way to modulate the electronic and magnetic properties of borophene sheets for advanced applications.

  19. Semiempirical calculation of van der Waals coefficients for alkali-metal and alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M.W.J.

    2003-01-01

    The van der Waals coefficients, C 6 , C 8 , and C 10 for the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are estimated by a combination of ab initio and semiempirical methods. Polarizabilities and atom-wall coefficients are given as a diagnostic check, and the lowest order nonadiabatic dispersion coefficient, D 8 and the three-body coefficient, C 9 are also presented. The dispersion coefficients are in agreement with the available relativistic many-body perturbation theory calculations. The contribution from the core was included by using constrained sum rules involving the core polarizability and Hartree-Fock expectation values to estimate the f-value distribution

  20. 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.

  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. Anomalous conductance oscillations and half-metallicity in atomic Ag-O chains

    DEFF Research Database (Denmark)

    Strange, Mikkel; Thygesen, Kristian Sommer; Sethna, James P

    2008-01-01

    . The conductances of the chains exhibit weak even-odd oscillations around an anomalously low value of 0.1G(0) (G(0) = 2e(2)/h) which coincide with the averaged experimental conductance in the long chain limit. The unusual conductance properties are explained in terms of a resonating-chain model, which takes...... the reflection probability and phase shift of a single bulk-chain interface as the only input. The model also explains the conductance oscillations for other metallic chains.......Using spin density functional theory, we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence. Chains longer than 4 atoms develop a half-metallic ground state implying fully spin-polarized charge carriers...

  3. Computer simulation of void formation in residual gas atom free metals by dual beam irradiation experiments

    International Nuclear Information System (INIS)

    Shimomura, Y.; Nishiguchi, R.; La Rubia, T.D. de; Guinan, M.W.

    1992-01-01

    In our recent experiments (1), we found that voids nucleate at vacancy clusters which trap gas atoms such as hydrogen and helium in ion- and neutron-irradiated copper. A molecular dynamics computer simulation, which implements an empirical embedded atom method to calculate forces that act on atoms in metals, suggests that a void nucleation occurs in pure copper at six and seven vacancy clusters. The structure of six and seven vacancy clusters in copper fluctuates between a stacking fault tetrahedron and a void. When a hydrogen is trapped at voids of six and seven vacancy, a void can keep their structure for appreciably long time; that is, the void do not relax to a stacking fault tetrahedron and grows to a large void. In order to explore the detailed atomics of void formation, it is emphasized that dual-beam irradiation experiments that utilize beams of gas atoms and self-ions should be carried out with residual gas atom free metal specimens. (author)

  4. Developments in the application of atomic spectroscopy to trace metal analysis

    International Nuclear Information System (INIS)

    Fuavao, V.A.

    1983-01-01

    A method is described for the determination of selenium in horse blood by generation, atomization and analysis of the selenium hydride. A pooled horse blood sample which contained 8.8 μg 1 -1 of selenium exhibited a precision of analysis of 4.32% for ten replicate analyses. A study of the sensitivity of nonresonance and resonance lines of ytterbium utilizing microboat and platform atomization was investigated. Increases of at least twofold for all nonresonance lines were observed. Microboat sensitivity fell between that of the wall and the platform. Alternative surfaces of electrothermal atomization atomic absorption spectrophotometry (ETAAS) and the thermodynamic process for atom formation in ETAAS were investigated. Sensitivities for carbide-formation elements such as ytterbium and molybdenum and other noncarbide formation elements were determined by precoating graphite tubes and inserting collars. An improvement in analytical sensitivity and reduction in memory effect compared to commercially available pyrolytic graphite tubes were observed for all except the molybdenum analyte where a depression in analytical sensitivity resulted. The useful lifetime (analysis cycles) of all surfaces (except metal collars) were recorded at 250 to 400 cycles with acceptable and comparable precisions. A method is described for proposing the thermodynamic process in IL655 ETAAS. Appearance temperatures of analytes and free energy were studied and two major pathways were found operative: 1) thermal dissociation of the analyte oxide; 2) carbon reduction of the oxide followed by atomization of the free metal

  5. Microstructure, Properties and Atomic Level Strain in Severely Deformed Rare Metal Niobium

    Directory of Open Access Journals (Sweden)

    Lembit KOMMEL

    2012-12-01

    Full Text Available The mechanical and physical properties relationship from atomic level strain/stress causes dislocation density and electrical conductivity relationship, as well as crystallites deformation and hkl-parameter change in the severely deformed pure refractory rare metal Nb at ambient temperature and during short processing times. The above mentioned issues are discussed in this study. For ultrafine-grained and nanocrystalline microstructure forming in metal the equal-channel angular pressing and hard cyclic viscoplastic deformation were used. The flat deformation and heat treatment at different parameters were conducted as follows. The focused ion beam method was used for micrometric measures samples manufacturied under nanocrystalline microstructure study by transmission electron microscope. The microstructure features of metal were studied under different orientations by X-ray diffraction scattering method, and according to the atomic level strains, dislocation density, hkl-parameters and crystallite sizes were calculated by different computation methods. According to results the evolutions of atomic level strains/stresses, induced by processing features have great influence on the microstructure and advanced properties forming in pure Nb. Due to cumulative strain increase the tensile stress and hardness were increased significantly. In this case the dislocation density of Nb varies from 5.0E+10 cm–2 to 2.0E+11 cm–2. The samples from Nb at maximal atomic level strain in the (110 and (211 directions have the maximal values of hkl-parameters, highest tensile strength and hardness but minimal electrical conductivity. The crystallite size was minimal and relative atomic level strain maximal in (211 orientation of crystal. Next, flat deformation and heat treatment increase the atomic level parameters of severely deformed metal.DOI: http://dx.doi.org/10.5755/j01.ms.18.4.3091

  6. THE STUDY OF HEAVY METAL FROM ENVIRONMENTAL SAMPLES BY ATOMIC TECHNIQUES

    Directory of Open Access Journals (Sweden)

    Ion V. POPESCU

    2011-05-01

    Full Text Available Using the Atomic Absorption Spectrometry (AAS and Energy Dispersive X-ray spectrometry (EDXRF techniques we analyzed the contents of heavy metals ( Cd, Cr, Ni, Pb, Ti, Sr, Co, Bi from eight wild mushrooms and soil substrate samples (48 samples of eight fungal species and 32 underlying soil samples, collected from ten forest sites of Dambovița County Romania. It was determined that the elements, especially heavy metals, in soil were characteristic of the acidic soils of the Romanian forest lands and are influenced by industrial pollution. Analytical possibilities of AAS and EDXRF analytical techniques have been compared and the heavy metal transfer from substrate to mushrooms has been studied. The coefficient of accumulation of essential and heavy metals has been calculated as well. Heavy metal contents of all analyzed mushrooms were generally higher than previously reported in literature.

  7. Incorporation of defects into the central atoms model of a metallic glass

    International Nuclear Information System (INIS)

    Lass, Eric A.; Zhu Aiwu; Shiflet, G.J.; Joseph Poon, S.

    2011-01-01

    The central atoms model (CAM) of a metallic glass is extended to incorporate thermodynamically stable defects, similar to vacancies in a crystalline solid, within the amorphous structure. A bond deficiency (BD), which is the proposed defect present in all metallic glasses, is introduced into the CAM equations. Like vacancies in a crystalline solid, BDs are thermodynamically stable entities because of the increase in entropy associated with their creation, and there is an equilibrium concentration present in the glassy phase. When applied to Cu-Zr and Ni-Zr binary metallic glasses, the concentration of thermally induced BDs surrounding Zr atoms reaches a relatively constant value at the glass transition temperature, regardless of composition within a given glass system. Using this 'critical' defect concentration, the predicted temperatures at which the glass transition is expected to occur are in good agreement with the experimentally determined glass transition temperatures for both alloy systems.

  8. 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)

  9. Optical emission spectroscopy of metal-halide lamps: Radially resolved atomic state distribution functions of Dy and Hg

    NARCIS (Netherlands)

    Nimalasuriya, T.; Flikweert, A.J.; Stoffels, W.W.; Haverlag, M.; Mullen, van der J.J.A.M.; Pupat, N.B.M.

    2006-01-01

    Absolute line intensity measurements are performed on a metal-halide lamp. Several transitions of atomic and ionic Dy and atomic Hg are measured at different radial positions from which we obtain absolute atomic and ionic Dy intensity profiles. From these profiles we construct the radially resolved

  10. Giant metal sputtering yields induced by 20-5000 keV/atom gold clusters

    International Nuclear Information System (INIS)

    Andersen, H.H.; Brunelle, A.; Della-Negra, S.; Depauw, J.; Jacquet, D.; Le Beyec, Y.

    1997-01-01

    Very large non-linear effects have been found in cluster-induced metal sputtering over a broad projectile energy interval for the first time. Recently available cluster beams from tandem accelerators have allowed sputtering yield measurements to be made with Au 1 to Au 5 from 20 keV/atom to 5 MeV/atom. The cluster-sputtering yield maxima were found at the same total energy but not at the same energy/atom as expected. For Au 5 a yield as high as 3000 was reached at 150 keV/atom while the Au 1 yield was only 55 at the same velocity. The Sigmund-Claussen thermal spike theory, which fits published data at low energy, cannot reproduce our extended new data set. (author)

  11. Tunable meta-atom using liquid metal embedded in stretchable polymer

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Peng; Yang, Siming; Wang, Qiugu; Jiang, Huawei; Song, Jiming; Dong, Liang, E-mail: ldong@iastate.edu [Department of Electrical and Computer Engineering, Iowa State University, Ames, Iowa 50011 (United States); Jain, Aditya [Department of Electrical and Computer Engineering, Iowa State University, Ames, Iowa 50011 (United States); Ames Laboratory, U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States); Koschny, Thomas; Soukoulis, Costas M. [Ames Laboratory, U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)

    2015-07-07

    Reconfigurable metamaterials have great potential to alleviate complications involved in using passive metamaterials to realize emerging electromagnetic functions, such as dynamical filtering, sensing, and cloaking. This paper presents a new type of tunable meta-atoms in the X-band frequency range (8–12 GHz) toward reconfigurable metamaterials. The meta-atom is made of all flexible materials compliant to the surface of an interaction object. It uses a liquid metal-based split-ring resonator as its core constituent embedded in a highly flexible elastomer. We demonstrate that simple mechanical stretching of the meta-atom can lead to the great flexibility in reconfiguring its resonance frequency continuously over more than 70% of the X-band frequency range. The presented meta-atom technique provides a simple approach to dynamically tune response characteristics of metamaterials over a broad frequency range.

  12. Tunable meta-atom using liquid metal embedded in stretchable polymer

    International Nuclear Information System (INIS)

    Liu, Peng; Yang, Siming; Wang, Qiugu; Jiang, Huawei; Song, Jiming; Dong, Liang; Jain, Aditya; Koschny, Thomas; Soukoulis, Costas M.

    2015-01-01

    Reconfigurable metamaterials have great potential to alleviate complications involved in using passive metamaterials to realize emerging electromagnetic functions, such as dynamical filtering, sensing, and cloaking. This paper presents a new type of tunable meta-atoms in the X-band frequency range (8–12 GHz) toward reconfigurable metamaterials. The meta-atom is made of all flexible materials compliant to the surface of an interaction object. It uses a liquid metal-based split-ring resonator as its core constituent embedded in a highly flexible elastomer. We demonstrate that simple mechanical stretching of the meta-atom can lead to the great flexibility in reconfiguring its resonance frequency continuously over more than 70% of the X-band frequency range. The presented meta-atom technique provides a simple approach to dynamically tune response characteristics of metamaterials over a broad frequency range

  13. A numerical study of spin-dependent organization of alkali-metal atomic clusters using density-functional method

    International Nuclear Information System (INIS)

    Liu Xuan; Ito, Haruhiko; Torikai, Eiko

    2012-01-01

    We calculate the different geometric isomers of spin clusters composed of a small number of alkali-metal atoms using the UB3LYP density-functional method. The electron density distribution of clusters changes according to the value of total spin. Steric structures as well as planar structures arise when the number of atoms increases. The lowest spin state is the most stable and Li n , Na n , K n , Rb n , and Cs n with n = 2–8 can be formed in higher spin states. In the highest spin state, the preparation of clusters depends on the kind and the number of constituent atoms. The interaction energy between alkali-metal atoms and rare-gas atoms is smaller than the binding energy of spin clusters. Consequently, it is possible to self-organize the alkali-metal-atom clusters on a non-wetting substrate coated with rare-gas atoms.

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

    Science.gov (United States)

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

    2018-06-01

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

  15. Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting.

    Science.gov (United States)

    Ling, Chongyi; Shi, Li; Ouyang, Yixin; Zeng, Xiao Cheng; Wang, Jinlan

    2017-08-09

    Nanosheet supported single-atom catalysts (SACs) can make full use of metal atoms and yet entail high selectivity and activity, and bifunctional catalysts can enable higher performance while lowering the cost than two separate unifunctional catalysts. Supported single-atom bifunctional catalysts are therefore of great economic interest and scientific importance. Here, on the basis of first-principles computations, we report a design of the first single-atom bifunctional eletrocatalyst, namely, isolated nickel atom supported on β 12 boron monolayer (Ni 1 /β 12 -BM), to achieve overall water splitting. This nanosheet supported SAC exhibits remarkable electrocatalytic performance with the computed overpotential for oxygen/hydrogen evolution reaction being just 0.40/0.06 V. The ab initio molecular dynamics simulation shows that the SAC can survive up to 800 K elevated temperature, while enacting a high energy barrier of 1.68 eV to prevent isolated Ni atoms from clustering. A viable experimental route for the synthesis of Ni 1 /β 12 -BM SAC is demonstrated from computer simulation. The desired nanosheet supported single-atom bifunctional catalysts not only show great potential for achieving overall water splitting but also offer cost-effective opportunities for advancing clean energy technology.

  16. Metal-atom fluorescence from the quenching of metastable rare gases by metal carbonyls

    International Nuclear Information System (INIS)

    Hollingsworth, W.E.

    1982-11-01

    A flowing afterglow apparatus was used to study the metal fluorescence resulting from the quenching of metastable rare-gas states by metal carbonyls. The data from the quenching or argon, neon, and helium by iron and nickel carbonyl agreed well with a restricted degree of freedom model indicating a concerted bond-breaking dissociation

  17. First-principles study of the alkali earth metal atoms adsorption on graphene

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Minglei [School of Mechanical Engineering, Southeast University, Nanjing 211189, Jiangsu (China); Tang, Wencheng, E-mail: 101000185@seu.edu.cn [School of Mechanical Engineering, Southeast University, Nanjing 211189, Jiangsu (China); Ren, Qingqiang [State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, Hunan (China); Wang, Sake [Department of Physics, Southeast University, Nanjing 210096, Jiangsu (China); JinYu [School of Materials Science and Engineering, Southeast University, Nanjing 211189, Jiangsu (China); Jiangsu Key Laboratory of Advanced Metallic Materials, Southeast University, Nanjing 211189, Jiangsu (China); Du, Yanhui [School of Mechanical Engineering, Southeast University, Nanjing 211189, Jiangsu (China); Zhang, Yajun [Department of Engineering Mechanics, School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027, Zhejiang (China)

    2015-11-30

    Graphical abstract: - Highlights: • The adsorption of Be and Mg adatoms on graphene is physisorption. • Ca, Sr, and Ba adatoms bond ionically to graphene and the most stable adsorption site for them is hollow site. • The zero band gap semiconductor graphene becomes metallic and magnetic after the adsorption of Ca, Sr, and Ba adatoms. - Abstract: Geometries, electronic structures, and magnetic properties for alkali earth metal atoms absorbed graphene have been studied by first-principle calculations. For Be and Mg atoms, the interactions between the adatom and graphene are weak van der Waals interactions. In comparison, Ca, Sr and Ba atoms adsorption on graphene exhibits strong ionic bonding with graphene. We found that these atoms bond to graphene at the hollow site with a significant binding energy and large electron transfer. It is intriguing that these adatoms may induce important changes in both the electronic and magnetic properties of graphene. Semimetal graphene becomes metallic and magnetic due to n-type doping. Detailed analysis shows that the s orbitals of these adatoms should be responsible for the arising of the magnetic moment. We believe that our results are suitable for experimental exploration and useful for graphene-based nanoelectronic and data storage.

  18. First-principles study of the alkali earth metal atoms adsorption on graphene

    International Nuclear Information System (INIS)

    Sun, Minglei; Tang, Wencheng; Ren, Qingqiang; Wang, Sake; JinYu; Du, Yanhui; Zhang, Yajun

    2015-01-01

    Graphical abstract: - Highlights: • The adsorption of Be and Mg adatoms on graphene is physisorption. • Ca, Sr, and Ba adatoms bond ionically to graphene and the most stable adsorption site for them is hollow site. • The zero band gap semiconductor graphene becomes metallic and magnetic after the adsorption of Ca, Sr, and Ba adatoms. - Abstract: Geometries, electronic structures, and magnetic properties for alkali earth metal atoms absorbed graphene have been studied by first-principle calculations. For Be and Mg atoms, the interactions between the adatom and graphene are weak van der Waals interactions. In comparison, Ca, Sr and Ba atoms adsorption on graphene exhibits strong ionic bonding with graphene. We found that these atoms bond to graphene at the hollow site with a significant binding energy and large electron transfer. It is intriguing that these adatoms may induce important changes in both the electronic and magnetic properties of graphene. Semimetal graphene becomes metallic and magnetic due to n-type doping. Detailed analysis shows that the s orbitals of these adatoms should be responsible for the arising of the magnetic moment. We believe that our results are suitable for experimental exploration and useful for graphene-based nanoelectronic and data storage.

  19. Application of wire electrodes in electric discharge machining of metal samples of reactor blocks of the operative atomic power station

    International Nuclear Information System (INIS)

    Gozhenko, S.V.

    2007-01-01

    Features of application of electroerosive methods are considered during the process of direct definition of properties of metal of the equipment of power units of the atomic power station. Results of development of a complex of the equipment for wire electric discharge machining of metal templet and its use are presented at the control of the basic metal of the main circulating pipelines over blocks of the atomic power station of Ukraine over long terms of operation

  20. Spatial Distributions of Metal Atoms During Carbon SWNTs Formation: Measurements and Modelling

    Science.gov (United States)

    Cau, M.; Dorval, N.; Attal-Tretout, B.; Cochon, J. L.; Loiseau, A.; Farhat, S.; Hinkov, I.; Scott, C. D.

    2004-01-01

    Experiments and modelling have been undertaken to clarify the role of metal catalysts during single-wall carbon nanotube formation. For instance, we wonder whether the metal catalyst is active as an atom, a cluster, a liquid or solid nanoparticle [1]. A reactor has been developed for synthesis by continuous CO2-laser vaporisation of a carbon-nickel-cobalt target in laminar helium flow. The laser induced fluorescence technique [2] is applied for local probing of gaseous Ni, Co and CZ species throughout the hot carbon flow of the target heated up to 3500 K. A rapid depletion of C2 in contrast to the spatial extent of metal atoms is observed in the plume (Fig. 1). This asserts that C2 condenses earlier than Ni and Co atoms.[3, 4]. The depletion is even faster when catalysts are present. It may indicate that an interaction between metal atoms and carbon dimers takes place in the gas as soon as they are expelled from the target surface. Two methods of modelling are used: a spatially I-D calculation developed originally for the arc process [5], and a zero-D time dependent calculation, solving the chemical kinetics along the streamlines [6]. The latter includes Ni cluster formation. The peak of C2 density is calculated close to the target surface where the temperature is the highest. In the hot region, C; is dominant. As the carbon products move away from the target and mix with the ambient helium, they recombine into larger clusters, as demonstrated by the peak of C5 density around 1 mm. The profile of Ni-atom density compares fairly well with the measured one (Fig. 2). The early increase is due to the drop of temperature, and the final decrease beyond 6 mm results from Ni cluster formation at the eutectic temperature (approx.1600 K).

  1. Effect of component substitution on the atomic dynamics in glass-forming binary metallic melts

    Science.gov (United States)

    Nowak, B.; Holland-Moritz, D.; Yang, F.; Voigtmann, Th.; Evenson, Z.; Hansen, T. C.; Meyer, A.

    2017-08-01

    We investigate the substitution of early transition metals (Zr, Hf, and Nb) in Ni-based binary glass-forming metallic melts and the impact on structural and dynamical properties by using a combination of neutron scattering, electrostatic levitation (ESL), and isotopic substitution. The self-diffusion coefficients measured by quasielastic neutron scattering (QENS) identify a sluggish diffusion as well as an increased activation energy by almost a factor of 2 for Hf35Ni65 compared to Zr36Ni64 . This finding can be explained by the locally higher packing density of Hf atoms in Hf35Ni65 compared to Zr atoms in Zr36Ni64 , which has been derived from interatomic distances by analyzing the measured partial structure factors. Furthermore, QENS measurements of liquid Hf35Ni65 prepared with 60Ni , which has a vanishing incoherent scattering cross section, have demonstrated that self-diffusion of Hf is slowed down compared to the concentration weighted self-diffusion of Hf and Ni. This implies a dynamical decoupling between larger Hf and smaller Ni atoms, which can be related to a saturation effect of unequal atomic nearest-neighbor pairs, that was observed recently for Ni-rich compositions in Zr-Ni metallic melts. In order to establish a structure-dynamics relation, measured partial structure factors have been used as an input for mode-coupling theory (MCT) of the glass transition to calculate self-diffusion coefficients for the different atomic components. Remarkably, MCT can reproduce the increased activation energy for Hf35Ni65 as well as the dynamical decoupling between Hf and Ni atoms.

  2. Atomic layer deposition to prevent metal transfer from implants: An X-ray fluorescence study

    Energy Technology Data Exchange (ETDEWEB)

    Bilo, Fabjola [INSTM and Chemistry for Technologies Laboratory, University of Brescia, via Branze, 38, 25123 Brescia (Italy); Borgese, Laura, E-mail: laura.borgese@unibs.itl [INSTM and Chemistry for Technologies Laboratory, University of Brescia, via Branze, 38, 25123 Brescia (Italy); Prost, Josef; Rauwolf, Mirjam; Turyanskaya, Anna; Wobrauschek, Peter; Kregsamer, Peter; Streli, Christina [Atominstitut, TU Wien, Stadionallee 2, 1020 Vienna (Austria); Pazzaglia, Ugo [Dipartimento Specialità Medico Chirurgiche Sc. Radiol. e Sanità Pubblica, University of Brescia, v.le Europa, 11, 25121 Brescia (Italy); Depero, Laura E. [INSTM and Chemistry for Technologies Laboratory, University of Brescia, via Branze, 38, 25123 Brescia (Italy)

    2015-12-30

    Highlights: • Co and Cr migrate from bare alloy implant to the surrounding tissue showing a cluster distribution. • Co and Cr migrate from the TiO{sub 2} coated implant to the surrounding tissue showing a decreasing gradient distribution from the alloy surface. • TiO{sub 2} coating layers obtained by ALD on Co–Cr alloy show a barrier effect for the migration of metals. • The thicker the TiO{sub 2} layer deposited by ALD, the lower the metal migration. • The migration of metals from bare alloy toward the surrounding tissue increases with time. This effect is not detected in the coated samples. - Abstract: We show that Atomic Layer Deposition is a suitable coating technique to prevent metal diffusion from medical implants. The metal distribution in animal bone tissue with inserted bare and coated Co–Cr alloys was evaluated by means of micro X-ray fluorescence mapping. In the uncoated implant, the migration of Co and Cr particles from the bare alloy in the biological tissues is observed just after one month and the number of particles significantly increases after two months. In contrast, no metal diffusion was detected in the implant coated with TiO{sub 2}. Instead, a gradient distribution of the metals was found, from the alloy surface going into the tissue. No significant change was detected after two months of aging. As expected, the thicker is the TiO{sub 2} layer, the lower is the metal migration.

  3. 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.

  4. Subthermal linewidths in photoassociation spectra of cold alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Machholm, Mette; Julienne, Paul S.; Suominen, Kalle-Antti

    2002-01-01

    Narrow s-wave features with subthermal widths are predicted for the 1 Π g photoassociation spectra of cold alkaline-earth-metal atoms. The phenomenon is explained by numerical and analytical calculations. These show that only a small subthermal range of collision energies near threshold contributes to the s-wave features that are excited when the atoms are very far apart. The resonances survive thermal averaging, and may be detectable for Ca cooled near the Doppler cooling temperature of the 4 1 P 1 S laser-cooling transition

  5. Two-photon Doppler cooling of alkaline-earth-metal and ytterbium atoms

    International Nuclear Information System (INIS)

    Magno, Wictor C.; Cavasso Filho, Reinaldo L.; Cruz, Flavio C.

    2003-01-01

    The possibility of laser cooling of alkaline-earth-metal atoms and ytterbium atoms using a two-photon transition is analyzed. We consider a 1 S 0 - 1 S 0 transition with excitation in near resonance with the 1 P 1 level. This greatly increases the two-photon transition rate, allowing an effective transfer of momentum. The experimental implementation of this technique is discussed and we show that for calcium, for example, two-photon cooling can be used to achieve a Doppler limit of 123 μK. The efficiency of this cooling scheme and the main loss mechanisms are analyzed

  6. Exploiting flow Injection and sequential injection schemes for trace metal determinations by electrothermal atomic absorption spectrometry

    DEFF Research Database (Denmark)

    Hansen, Elo Harald

    Determination of low or trace-level amounts of metals by electrothermal atomic absorption spectrometry (ETAAS) often requires the use of suitable preconcentration and/or separation procedures in order to attain the necessary sensitivity and selectivity. Such schemes are advantageously executed...... by superior performance and versatility. In fact, two approaches are conceivable: The analyte-loaded ion-exchange beads might either be transported directly into the graphite tube where they are pyrolized and the measurand is atomized and quantified; or the loaded beads can be eluted and the eluate forwarded...

  7. Screened Coulomb interactions in metallic alloys. I. Universal screening in the atomic-sphere approximation

    DEFF Research Database (Denmark)

    Ruban, Andrei; Skriver, Hans Lomholt

    2002-01-01

    We have used the locally self-consistent Green's-function (LSGF) method in supercell calculations to establish the distribution of the net charges assigned to the atomic spheres of the alloy components in metallic alloys with different compositions and degrees of order. This allows us to determine......-site local interaction zone. We demonstrate that the basic mechanism that governs the charge distribution is the screening of the net charges of the alloy components that makes the direct Coulomb interactions short ranged. In the atomic-sphere approximation, this screening appears to be almost independent...

  8. Reversal of atomic contrast in scanning probe microscopy on (111) metal surfaces

    Czech Academy of Sciences Publication Activity Database

    Ondráček, Martin; González, C.; Jelínek, Pavel

    2012-01-01

    Roč. 24, 08 (2012), 084003/1-084003/7 ISSN 0953-8984 R&D Projects: GA ČR(CZ) GPP204/11/P578; GA ČR GAP204/10/0952; GA ČR GA202/09/0545; GA MŠk(CZ) ME10076 Grant - others:AVČR(CZ) M100100904 Institutional research plan: CEZ:AV0Z10100521 Keywords : atomic force microscopy * metallic surfaces * atomic contrast * scanning tunneling microscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.355, year: 2012 http://iopscience.iop.org/0953-8984/24/8/084003

  9. Analysis of atomic mobility in a Cu38Zr46Ag8Al8 bulk metallic glass

    International Nuclear Information System (INIS)

    Qiao, J.C.; Pelletier, J.M.

    2013-01-01

    Highlights: ► Atomic mobility in Cu 38 Zr 46 Ag 8 Al 8 bulk metallic glass have been investigated by DMA. ► Loss factor is directly connected to the energy lost during application of the stress. ► Structural relaxation and crystallization induces a decrease of the atomic mobility. ► The concentration of quasi-point defects links to atomic mobility in metallic glasses. - Abstract: Atomic mobility in as-cast and annealed Cu 38 Zr 46 Ag 8 Al 8 bulk metallic glass samples is analyzed by performing dynamic mechanical analysis. The loss factor is directly connected to the energy lost during application of the stress. Structural relaxation process and crystallization lead to a decrease of the atomic mobility in the bulk metallic glass. A physical model, based on the concept of quasi point defects is introduced, to describe the atomic mobility. Movements in amorphous materials are correlated. The correlation factor χ reflects the atomic mobility in bulk metallic glasses: structural relaxation and crystallization lead to a decrease of χ, implying the reduction of atomic mobility. The evolution of elastic, visco-elastic and viscoplastic components after structural relaxation and partial crystallization state during the mechanical response has been obtained. Compared with as-cast state, structural relaxation induced an increase of elastic component and a decrease of visco-elastic component in the metallic glass.

  10. Copper Benzenetricarboxylate Metal-Organic Framework Nucleation Mechanisms on Metal Oxide Powders and Thin Films formed by Atomic Layer Deposition.

    Science.gov (United States)

    Lemaire, Paul C; Zhao, Junjie; Williams, Philip S; Walls, Howard J; Shepherd, Sarah D; Losego, Mark D; Peterson, Gregory W; Parsons, Gregory N

    2016-04-13

    Chemically functional microporous metal-organic framework (MOF) crystals are attractive for filtration and gas storage applications, and recent results show that they can be immobilized on high surface area substrates, such as fiber mats. However, fundamental knowledge is still lacking regarding initial key reaction steps in thin film MOF nucleation and growth. We find that thin inorganic nucleation layers formed by atomic layer deposition (ALD) can promote solvothermal growth of copper benzenetricarboxylate MOF (Cu-BTC) on various substrate surfaces. The nature of the ALD material affects the MOF nucleation time, crystal size and morphology, and the resulting MOF surface area per unit mass. To understand MOF nucleation mechanisms, we investigate detailed Cu-BTC MOF nucleation behavior on metal oxide powders and Al2O3, ZnO, and TiO2 layers formed by ALD on polypropylene substrates. Studying both combined and sequential MOF reactant exposure conditions, we find that during solvothermal synthesis ALD metal oxides can react with the MOF metal precursor to form double hydroxy salts that can further convert to Cu-BTC MOF. The acidic organic linker can also etch or react with the surface to form MOF from an oxide metal source, which can also function as a nucleation agent for Cu-BTC in the mixed solvothermal solution. We discuss the implications of these results for better controlled thin film MOF nucleation and growth.

  11. Isolated Pt Atoms Stabilized by Amorphous Tungstenic Acid for Metal-Support Synergistic Oxygen Activation.

    Science.gov (United States)

    Zhang, Qian; Qin, Xixi; Duanmu, Fanpeng; Ji, Huiming; Shen, Zhurui; Han, Xiaopeng; Hu, Wenbin

    2018-06-05

    Oxygen activation plays a crucial role in many important chemical reactions such as organics oxidation and oxygen reduction. For developing highly active materials for oxygen activation, herein, we report an atomically dispersed Pt on WO3 nanoplates stabilized by in-situ formed amorphous H2WO4 out-layer and the mechanism for activating molecular oxygen. Experimental and theoretical studies demonstrate that the isolated Pt atoms coordinated with oxygen atoms from [WO6] and water of H2WO4, consequently leading to optimized surface electronic configuration and strong metal support interaction (SMSI). In exemplified reactions of butanone oxidation sensing and oxygen reduction, the atomic Pt/WO3 hybrid exhibits superior activity than those of Pt nanoclusters/WO3 and bare WO3 as well as enhanced long-term durability. This work will provide insight on the origin of activity and stability for atomically dispersed materials, thus promoting the development of highly efficient and durable single atom-based catalysts. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Direct observation of atomic-level nucleation and growth processes from an ultrathin metallic glass films

    Energy Technology Data Exchange (ETDEWEB)

    Huang, K. Q.; Cao, C. R.; Sun, Y. T.; Li, J.; Bai, H. Y.; Zheng, D. N., E-mail: l.gu@iphy.ac.cn, E-mail: dzheng@iphy.ac.cn, E-mail: whw@iphy.ac.cn; Wang, W. H., E-mail: l.gu@iphy.ac.cn, E-mail: dzheng@iphy.ac.cn, E-mail: whw@iphy.ac.cn [Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Gu, L., E-mail: l.gu@iphy.ac.cn, E-mail: dzheng@iphy.ac.cn, E-mail: whw@iphy.ac.cn [Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Collaborative Innovation Center of Quantum Matter, Beijing 100190 (China)

    2016-01-07

    Till date, there have been no direct atomic-level experimental observations of the earliest stages of the nucleation and growth processes of nanocrystals formed by thermally induced crystallization in ultrathin metallic glasses (MGs). Here, we present a study of the crystallization process in atomically thin and highly stable MG films using double spherical aberration-corrected scanning transmission electron microscopy (Cs-TEM). Taking advantage of the stability of MG films with a slow crystallization process and the atomic-level high resolution of Cs-TEM, we observe the formation of the nucleus precursor of nanocrystals formed by atom aggregation followed by concomitant coalescence and stepwise evolution of the shape of the nanocrystals with a monodispersed and separated bimodal size distribution. Molecular dynamics simulation of the atomic motion in the glass film on a rigid amorphous substrate confirms the stepwise evolution processes of atom aggregation, cluster formation, cluster movement on the substrate, and cluster coalescence into larger crystalline particles. Our results might provide a better fundamental understanding of the nucleation and growth processes of nanocrystals in thin MG films.

  13. Formation of cold molecules through the photo-association of cold atoms of Cesium. Existence of long range forces between between cold excited atoms of Cesium

    International Nuclear Information System (INIS)

    Comparat, D.

    1999-09-01

    This thesis deals with the experimental study and the theoretical interpretation of the processes involved in photo-association and the formation of cold caesium molecules. It also presents a study of the dipolar forces between a pair of cold excited caesium atoms. We present here the first photo-association experiment on cold caesium atoms: two cold atoms absorb a photon to form an excited electronically excited molecules in a rotation-vibration level. The first production of cold molecules which was realised experimentally, after the spontaneous deexcitation of the photo-associated molecules, is described, stressing the role of the potential well of the molecular states O g - (6s+6p 3/2 ) or 1 u (6s+6p 3/2 ) of caesium. The detection of the formed caesium molecules is based on a two-photons resonant ionisation that creates Cs 2 + ions, afterwards selectively detected. Temperatures around 20-200 μK have been measured. The photo-associative spectroscopy is described on the theoretical point of view: a detailed theoretical study allows to calculate precisely the asymptotic parts of the potential curves. On the experimental point of view, we present the spectroscopy of the extern potential well of the caesium state O g - (6s+6p 3/2 ) and the construction of an effective potential curve of the RKR type. A unified theory of photo-association in weak field, considered as a collision assisted by laser, is developed. The cold atoms experiments allow to study and control the collision between two atoms whose mutual interaction is of the dipole-dipole type. Two different physical systems are studied: a sample of Rydberg atoms, and the photo-association process which is a laser-assisted collision. A modification of the motion of one pair of atoms makes it possible to control the bipolar forces and to choose the atoms relative speeds. (author)

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

    International Nuclear Information System (INIS)

    Awali, Slim

    2014-01-01

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

  15. Dimensional crossover and cold-atom realization of gapless and semi-metallic Mott insulating phases

    Science.gov (United States)

    Orth, Peter P.; Scheurer, Mathias; Rachel, Stephan

    2014-03-01

    We propose a realistic cold-atom setup which allows for a dimensional crossover from a two-dimensional quantum spin Hall insulating phase to a three-dimensional strong topological insulator phase by simply tuning the hopping between the layers. We further employ cluster slave-rotor mean-field theory to study the effect of additional Hubbard onsite interactions that give rise to various spin liquid-like phases such as gapless and semi-metallic Mott insulating states.

  16. Beating Homogeneous Nucleation and Tuning Atomic Ordering in Glass-Forming Metals by Nanocalorimetry.

    Science.gov (United States)

    Zhao, Bingge; Yang, Bin; Abyzov, Alexander S; Schmelzer, Jürn W P; Rodríguez-Viejo, Javier; Zhai, Qijie; Schick, Christoph; Gao, Yulai

    2017-12-13

    In this paper, the amorphous Ce 68 Al 10 Cu 20 Co 2 (atom %) alloy was in situ prepared by nanocalorimetry. The high cooling and heating rates accessible with this technique facilitate the suppression of crystallization on cooling and the identification of homogeneous nucleation. Different from the generally accepted notion that metallic glasses form just by avoiding crystallization, the role of nucleation and growth in the crystallization behavior of amorphous alloys is specified, allowing an access to the ideal metallic glass free of nuclei. Local atomic configurations are fundamentally significant to unravel the glass forming ability (GFA) and phase transitions in metallic glasses. For this reason, isothermal annealing near T g from 0.001 s to 25,000 s following quenching becomes the strategy to tune local atomic configurations and facilitate an amorphous alloy, a mixed glassy-nanocrystalline state, and a crystalline sample successively. On the basis of the evolution of crystallization enthalpy and overall latent heat on reheating, we quantify the underlying mechanism for the isothermal nucleation and crystallization of amorphous alloys. With Johnson-Mehl-Avrami method, it is demonstrated that the coexistence of homogeneous and heterogeneous nucleation contributes to the isothermal crystallization of glass. Heterogeneous rather than homogeneous nucleation dominates the isothermal crystallization of the undercooled liquid. For the mixed glassy-nanocrystalline structure, an extraordinary kinetic stability of the residual glass is validated, which is ascribed to the denser packed interface between amorphous phase and ordered nanocrystals. Tailoring the amorphous structure by nanocalorimetry permits new insights into unraveling GFA and the mechanism that correlates local atomic configurations and phase transitions in metallic glasses.

  17. Properties of the triplet metastable states of the alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M.W.J.

    2004-01-01

    The static and dynamic properties of the alkaline-earth-metal atoms in their metastable state are computed in a configuration interaction approach with a semiempirical model potential for the core. Among the properties determined are the scalar and tensor polarizabilities, the quadrupole moment, some of the oscillator strengths, and the dispersion coefficients of the van der Waals interaction. A simple method for including the effect of the core on the dispersion parameters is described

  18. Automated installation for atomic emission determination of gold, silver and platinum group metals

    International Nuclear Information System (INIS)

    Zayakina, S.B.; Anoshin, G.N.; Gerasimov, P.A.; Smirnov, A.V.

    1999-01-01

    An automated installation for the direct atomic emission determination of silver, gold and platinum-group metals (Ru) in geological and geochemical materials with software for automated data acquisition and handling is designed and developed. The installation consists of a DFS-458 diffraction spectrograph, a MAES-10 multichannel analyzer of emission spectra, and a dual-jet plasmatron. A library of spectral lines of almost all elements excited in the dual-jet plasmatron is complied [ru

  19. Computational analysis of the atomic size effect in bulk metallic glasses and their liquid precursors

    International Nuclear Information System (INIS)

    Kokotin, V.; Hermann, H.

    2008-01-01

    The atomic size effect and its consequences for the ability of multicomponent liquid alloys to form bulk metallic glasses are analyzed in terms of the generalized Bernal's model for liquids, following the hypothesis that maximum density in the liquid state improves the glass-forming ability. The maximum density that can be achieved in the liquid state is studied in the 2(N-1) dimensional parameter space of N-component systems. Computer simulations reveal that the size ratio of largest to smallest atoms are most relevant for achieving the maximum packing for N = 3-5, whereas the number of components plays a minor role. At small size ratio, the maximum packing density can be achieved by different atomic size distributions, whereas for medium size ratios the maximum density is always correlated to a concave size distribution. The relationship of the results to Miracle's efficient cluster packing model is also discussed

  20. Metal-Insulator Transition Revisited for Cold Atoms in Non-Abelian Gauge Potentials

    International Nuclear Information System (INIS)

    Satija, Indubala I.; Dakin, Daniel C.; Clark, Charles W.

    2006-01-01

    We discuss the possibility of realizing metal-insulator transitions with ultracold atoms in two-dimensional optical lattices in the presence of artificial gauge potentials. For Abelian gauges, such transitions occur when the magnetic flux penetrating the lattice plaquette is an irrational multiple of the magnetic flux quantum. Here we present the first study of these transitions for non-Abelian U(2) gauge fields. In contrast to the Abelian case, the spectrum and localization transition in the non-Abelian case is strongly influenced by atomic momenta. In addition to determining the localization boundary, the momentum fragments the spectrum. Other key characteristics of the non-Abelian case include the absence of localization for certain states and satellite fringes around the Bragg peaks in the momentum distribution and an interesting possibility that the transition can be tuned by the atomic momenta

  1. Anelastic relaxation of interstitial foreign atoms and their complexes with intrinsic defects in B.C.C. metals

    International Nuclear Information System (INIS)

    Weller, M.

    1985-01-01

    In body-centred cubic metals, heavy interstitial foreign atoms (IFA) O, N and C give rise to relaxations of Snoek type. For dilute alloys, relaxation parameters are summarized. In concentrated alloys (group Va metals containing O or N) Snoek relaxations are influenced by the interaction of IFA. The recent controversy is discussed as to whether this interaction is based on clustering or anticlustering. In irradiated metals complexes of IFA with intrinsic atomic defects (vacancies or self interstitial atoms) also give rise to relaxations

  2. The Atomic Energy Act: Looking back on its 30 years of existence, and on its contribution to environmental protection

    International Nuclear Information System (INIS)

    Wagner, H.

    1989-01-01

    The author gives an account of the developments and the efficiency in practice of the Atomic Energy Act since its coming into effect thirty years ago. Referring to the full name of the 'Act on the peaceful uses of atomic energy and protection against its hazards', the author reviews the practical impact of this legal instrument with respect to its purpose and intent, and with respect to the developments in terms of substantive law. The article also summarizes and briefly comments proposals for amendment of the atomic energy law in the light of the 30 years of experience. (orig.) [de

  3. Determination of the neutral oxygen atom density in a plasma reactor loaded with metal samples

    Science.gov (United States)

    Mozetic, Miran; Cvelbar, Uros

    2009-08-01

    The density of neutral oxygen atoms was determined during processing of metal samples in a plasma reactor. The reactor was a Pyrex tube with an inner diameter of 11 cm and a length of 30 cm. Plasma was created by an inductively coupled radiofrequency generator operating at a frequency of 27.12 MHz and output power up to 500 W. The O density was measured at the edge of the glass tube with a copper fiber optics catalytic probe. The O atom density in the empty tube depended on pressure and was between 4 and 7 × 1021 m-3. The maximum O density was at a pressure of about 150 Pa, while the dissociation fraction of O2 molecules was maximal at the lowest pressure and decreased with increasing pressure. At about 300 Pa it dropped below 10%. The measurements were repeated in the chamber loaded with different metallic samples. In these cases, the density of oxygen atoms was lower than that in the empty chamber. The results were explained by a drain of O atoms caused by heterogeneous recombination on the samples.

  4. Atomic contributions to the valence band photoelectron spectra of metal-free, iron and manganese phthalocyanines

    Energy Technology Data Exchange (ETDEWEB)

    Bidermane, I., E-mail: ieva.bidermane@physics.uu.se [Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala (Sweden); Institut des Nanosciences de Paris, UPMC Univ. Paris 06, CNRS UMR 7588, F-75005 Paris (France); Brumboiu, I.E. [Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala (Sweden); Totani, R. [Department of Physical and Chemical Sciences, University of L’Aquila, Via Vetoio, Coppito, I-67010 L’Aquila (Italy); Grazioli, C. [CNR-IOM, Laboratorio TASC, ss. 14 km. 163.5, Basovizza, 34149 Trieste (Italy); Departement of Chemical and Pharmaceutical Sciences, University of Trieste (Italy); Shariati-Nilsson, M.N.; Herper, H.C.; Eriksson, O.; Sanyal, B. [Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala (Sweden); Ressel, B. [University of Nova Gorica, Vipavska Cesta 11c, 5270 Ajdovščina (Slovenia); Simone, M. de [CNR-IOM, Laboratorio TASC, ss. 14 km. 163.5, Basovizza, 34149 Trieste (Italy); Lozzi, L. [Department of Physical and Chemical Sciences, University of L’Aquila, Via Vetoio, Coppito, I-67010 L’Aquila (Italy); Brena, B.; Puglia, C. [Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala (Sweden)

    2015-11-15

    Highlights: • In detail comparison between the valence band structure of H{sub 2}Pc, FePc and MnPc. • Comparison between the gas phase samples and thin evaporated films on Au (1 1 1). • Detailed analysis of the atomic orbital contributions to the valence band features. • DFT/HSE06 study of the valence band electronic structure of H{sub 2}Pc, FePc and MnPc. - Abstract: The present work reports a photoelectron spectroscopy study of the low-energy region of the valence band of metal-free phthalocyanine (H{sub 2}Pc) compared with those of iron phthalocyanine (FePc) and manganese phthalocyanine (MnPc). We have analysed in detail the atomic orbital composition of the valence band both experimentally, by making use of the variation in photoionization cross-sections with photon energy, and theoretically, by means of density functional theory. The atomic character of the Highest Occupied Molecular Orbital (HOMO), reflected on the outermost valence band binding energy region, is different for MnPc as compared to the other two molecules. The peaks related to the C 2p contributions, result in the HOMO for H{sub 2}Pc and FePc and in the HOMO-1 for MnPc as described by the theoretical predictions, in very good agreement with the experimental results. The DFT simulations, discerning the atomic contribution to the density of states, indicate how the central metal atom interacts with the C and N atoms of the molecule, giving rise to different partial and total density of states for these three Pc molecules.

  5. Dispersion coefficients for H and He interactions with alkali-metal and alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M.W.J.

    2003-01-01

    The van der Waals coefficients C 6 , C 8 , and C 10 for H and He interactions with the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are determined from oscillator strength sum rules. The oscillator strengths were computed using a combination of ab initio and semiempirical methods. The dispersion parameters generally agree with close to exact variational calculations for Li-H and Li-He at the 0.1% level of accuracy. For larger systems, there is agreement with relativistic many-body perturbation theory estimates of C 6 at the 1% level. These validations for selected systems attest to the reliability of the present dispersion parameters. About half the present parameters lie within the recommended bounds of the Standard and Certain compilation [J. Chem. Phys. 83, 3002 (1985)

  6. THE MECHANISM OF SURFACE DIFFUSION OF H AND D ATOMS ON AMORPHOUS SOLID WATER: EXISTENCE OF VARIOUS POTENTIAL SITES

    Energy Technology Data Exchange (ETDEWEB)

    Hama, Tetsuya; Kuwahata, Kazuaki; Watanabe, Naoki; Kouchi, Akira; Chigai, Takeshi [Institute of Low Temperature Science, Hokkaido University, Sapporo, Hokkaido 060-0819 (Japan); Kimura, Yuki [Department of Earth and Planetary Materials Science, Tohoku University, Sendai 980-8578 (Japan); Pirronello, Valerio, E-mail: hama@lowtem.hokudai.ac.jp [Dipartimento di Fisica e Astronomia, Universita' di Catania, I-95125 Catania, Sicily (Italy)

    2012-10-01

    To understand elementary processes leading to H{sub 2} formation, and the hydrogenation and deuteration reactions of adsorbed species on dust grains in dense clouds, we experimentally investigated the diffusion of atomic hydrogen and deuterium on amorphous solid water (ASW) at temperatures of 8-15 K. The present study extended our previous study for selective detections of H and D atoms, and of H{sub 2} (J = 0 and 1) and D{sub 2} (J = 0 and 1) molecules adsorbed on ASW using both photo-stimulated desorption and resonance-enhanced multiphoton ionization, to investigate potential sites on ASW for diffusion, recombination dynamics, and the diffusion mechanism of H and D atoms. Our results demonstrate that the ASW surface contains various potential sites that can be categorized into at least three groups: very shallow, middle-, and deep-potential sites, with diffusion activation energies of {<=}18, 22 (23 meV for D atoms), and {>=}30 meV, respectively. The present study pictured the outline of H{sub 2} formation on cosmic ice dust at low temperatures: H atoms landing on the dust will diffuse rapidly at the abundant shallow and middle sites on ASW, and finally become trapped at deep sites. The H atoms that arrive next recombine with such trapped H atoms to yield H{sub 2} molecules. The small isotopic difference between the diffusion of H and D atoms on ASW indicates that the diffusion mechanism can be explained by thermal hopping, at least at middle-potential sites.

  7. Effect of co-existing plant specie on soil microbial activity under heavy metal stress

    International Nuclear Information System (INIS)

    Nwuche, C. O.; Ugoji, E. O.

    2010-01-01

    The influence of plant primary compounds on the activity of soil microbial communities under heavy metal stress was studied in a pot-culture field experiment conducted in a green house. Amaranthus spinosus was cultivated in an agricultural soil previously amended in the laboratory with solutions of different trace elements in two separate treatment modes: singly and in combination. Culture-independent metabolism based indices such as the rate of carbon and nitrogen mineralization, microbial biomass carbon and soil basal respiration were monitored fortnightly over a period of six weeks. Result shows that plant detritus have significant modifying effect on soil microbe-metal interactions. Data on microbial and biochemical processes in the respective mesocosms did not vary from control; not even in mesocosms containing very high concentrations of copper, zinc and nickel. The soil microbial biomass carbon and the rate of carbon and nitrogen cycling were not impeded by the respective metal treatment while the respiration responses increased as a result of increase in metabolic activity of the soil microbes. The plant based substrates enabled the soil microflora to resist high metal contamination because of its tendency to absorb large amounts of inorganic cations.

  8. 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.)

  9. Angular distribution of atoms ejected by laser ablation of different metals

    International Nuclear Information System (INIS)

    Konomi, I.; Motohiro, T.; Asaoka, T.

    2009-01-01

    Angular distributions of 13 different metals ejected by laser ablation using fourth harmonics (wavelength=266 nm) of neodymium doped yttrium aluminum garnet laser and a fluence close to near-threshold value (2.3 J/cm 2 ) have been investigated with a high angular resolution. The angular distribution which is characterized by the exponent n of cos n θ distribution showed very broad range of values between 3 and 24 for different metals. A simple relation that the exponent n is proportional to the square root of particle atomic weight as reported previously has not been observed. Instead, a general trend has been found that the metals with higher sublimation energy such as Ta and Zr show narrower angular distribution than those with lower sublimation energy such as Sn and In. While the sublimation energy of metals has a great influence on the angular distribution of ejected atoms, a simple consideration suggests that their thermal conductivity and specific heat have little effect on it.

  10. Some metals determination in beers by atomic emission spectrometry of induced argon plasma

    International Nuclear Information System (INIS)

    Matsushige, I.

    1990-01-01

    It was made the identification and determination of metals in brazilian bottled and canned beer, using atomic emission spectrometry with d.c. are and argon coupled plasma excitation sources. The elements Co, Cr, Cu, Fe, Pb and Zn were determined in beer samples, after treatment with HNO sub(3) conc. /H sub(2) O sub(2) (30%). In the determination of Co, Cr, Cu, Pb and Zn and alternative method using HNO sub(3) conc. /O sub(3) was proved be useful. The results obtained for Co, Cr, Cu, Fe, Pb and Zn were below the limits established by brazilian legislation, showing the good quality of the beer concerning the metals. The results of this work were requested by the previous Ministerio do Meio Ambiente e Urbanismo in order to contribute to review the brazilian legislation in foods and beverages about metals contents. (author)

  11. Surface modification of nanodiamond through metal free atom transfer radical polymerization

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Guangjian; Liu, Meiying; Shi, Kexin; Heng, Chunning; Mao, Liucheng; Wan, Qing; Huang, Hongye [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Deng, Fengjie, E-mail: fengjiedeng@aliyun.com [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Zhang, Xiaoyong, E-mail: xiaoyongzhang1980@gmail.com [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Wei, Yen, E-mail: weiyen@tsinghua.edu.cn [Department of Chemistry and the Tsinghua Center for Frontier Polymer Research, Tsinghua University, Beijing, 100084 (China)

    2016-12-30

    Highlights: • Surface modification of ND with water soluble and biocompatible polymers. • Functionalized ND through metal free surface initiated ATRP. • The metal free surface initiated ATRP is rather simple and effective. • The ND-poly(MPC) showed high dispersibility and desirable biocompatibility. - Abstract: Surface modification of nanodiamond (ND) with poly(2-methacryloyloxyethyl phosphorylcholine) [poly(MPC)] has been achieved by using metal free surface initiated atom transfer radical polymerization (SI-ATRP). The ATRP initiator was first immobilized on the surface of ND through direct esterification reaction between hydroxyl group of ND and 2-bromoisobutyryl bromide. The initiator could be employed to obtain ND-poly(MPC) nanocomposites through SI-ATRP using an organic catalyst. The final functional materials were characterized by {sup 1}H nuclear magnetic resonance, transmission electron microscopy, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy and thermo gravimetric analysis in detailed. All of these characterization results demonstrated that ND-poly(MPC) have been successfully obtained via metal free photo-initiated SI-ATRP. The ND-poly(MPC) nanocomposites shown enhanced dispersibility in various solvents as well as excellent biocompatibility. As compared with traditional ATRP, the metal free ATRP is rather simple and effective. More importantly, this preparation method avoided the negative influence of metal catalysts. Therefore, the method described in this work should be a promising strategy for fabrication of polymeric nanocomposites with great potential for different applications especially in biomedical fields.

  12. Surface modification of nanodiamond through metal free atom transfer radical polymerization

    International Nuclear Information System (INIS)

    Zeng, Guangjian; Liu, Meiying; Shi, Kexin; Heng, Chunning; Mao, Liucheng; Wan, Qing; Huang, Hongye; Deng, Fengjie; Zhang, Xiaoyong; Wei, Yen

    2016-01-01

    Highlights: • Surface modification of ND with water soluble and biocompatible polymers. • Functionalized ND through metal free surface initiated ATRP. • The metal free surface initiated ATRP is rather simple and effective. • The ND-poly(MPC) showed high dispersibility and desirable biocompatibility. - Abstract: Surface modification of nanodiamond (ND) with poly(2-methacryloyloxyethyl phosphorylcholine) [poly(MPC)] has been achieved by using metal free surface initiated atom transfer radical polymerization (SI-ATRP). The ATRP initiator was first immobilized on the surface of ND through direct esterification reaction between hydroxyl group of ND and 2-bromoisobutyryl bromide. The initiator could be employed to obtain ND-poly(MPC) nanocomposites through SI-ATRP using an organic catalyst. The final functional materials were characterized by 1 H nuclear magnetic resonance, transmission electron microscopy, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy and thermo gravimetric analysis in detailed. All of these characterization results demonstrated that ND-poly(MPC) have been successfully obtained via metal free photo-initiated SI-ATRP. The ND-poly(MPC) nanocomposites shown enhanced dispersibility in various solvents as well as excellent biocompatibility. As compared with traditional ATRP, the metal free ATRP is rather simple and effective. More importantly, this preparation method avoided the negative influence of metal catalysts. Therefore, the method described in this work should be a promising strategy for fabrication of polymeric nanocomposites with great potential for different applications especially in biomedical fields.

  13. One dimensional metallic edges in atomically thin WSe2 induced by air exposure

    Science.gov (United States)

    Addou, Rafik; Smyth, Christopher M.; Noh, Ji-Young; Lin, Yu-Chuan; Pan, Yi; Eichfeld, Sarah M.; Fölsch, Stefan; Robinson, Joshua A.; Cho, Kyeongjae; Feenstra, Randall M.; Wallace, Robert M.

    2018-04-01

    Transition metal dichalcogenides are a unique class of layered two-dimensional (2D) crystals with extensive promising applications. Tuning the electronic properties of low-dimensional materials is vital for engineering new functionalities. Surface oxidation is of particular interest because it is a relatively simple method of functionalization. By means of scanning probe microscopy and x-ray photoelectron spectroscopy, we report the observation of metallic edges in atomically thin WSe2 monolayers grown by chemical vapor deposition on epitaxial graphene. Scanning tunneling microscopy shows structural details of WSe2 edges and scanning tunneling spectroscopy reveals the metallic nature of the oxidized edges. Photoemission demonstrates that the formation of metallic sub-stoichiometric tungsten oxide (WO2.7) is responsible for the high conductivity measured along the edges. Ab initio calculations validate the susceptibility of WSe2 nanoribbon edges to oxidation. The zigzag terminated edge exhibits metallic behavior prior the air-exposure and remains metallic after oxidation. Comprehending and exploiting this property opens a new opportunity for application in advanced electronic devices.

  14. 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)

  15. Atomic theory of viscoelastic response and memory effects in metallic glasses

    Science.gov (United States)

    Cui, Bingyu; Yang, Jie; Qiao, Jichao; Jiang, Minqiang; Dai, Lanhong; Wang, Yun-Jiang; Zaccone, Alessio

    2017-09-01

    An atomic-scale theory of the viscoelastic response of metallic glasses is derived from first principles, using a Zwanzig-Caldeira-Leggett system-bath Hamiltonian as a starting point within the framework of nonaffine linear response to mechanical deformation. This approach provides a generalized Langevin equation (GLE) as the average equation of motion for an atom or ion in the material, from which non-Markovian nonaffine viscoelastic moduli are extracted. These can be evaluated using the vibrational density of states (DOS) as input, where the boson peak plays a prominent role in the mechanics. To compare with experimental data for binary ZrCu alloys, a numerical DOS was obtained from simulations of this system, which also take electronic degrees of freedom into account via the embedded-atom method for the interatomic potential. It is shown that the viscoelastic α -relaxation, including the α -wing asymmetry in the loss modulus, can be very well described by the theory if the memory kernel (the non-Markovian friction) in the GLE is taken to be a stretched-exponential decaying function of time. This finding directly implies strong memory effects in the atomic-scale dynamics and suggests that the α -relaxation time is related to the characteristic time scale over which atoms retain memory of their previous collision history. This memory time grows dramatically below the glass transition.

  16. Stripping scattering of fast atoms on surfaces of metal-oxide crystals and ultrathin films; Streifende Streuung schneller Atome an Oberflaechen von Metalloxid-Kristallen und ultraduennen Filmen

    Energy Technology Data Exchange (ETDEWEB)

    Blauth, David

    2010-03-11

    In the framework of the present dissertation the interactions of fast atoms with surfaces of bulk oxides, metals and thin films on metals were studied. The experiments were performed in the regime of grazing incidence of atoms with energies of some keV. The advantage of this scattering geometry is the high surface sensibility and thus the possibility to determine the crystallographic and electronic characteristics of the topmost surface layer. In addition to these experiments, the energy loss and the electron emission induced by scattered projectiles was investigated. The energy for electron emission and exciton excitation on Alumina/NiAl(110) and SiO{sub 2}/Mo(112) are determined. By detection of the number of projectile induced emitted electrons as function of azimuthal angle for the rotation of the target surface, the geometrical structure of atoms forming the topmost layer of different adsorbate films on metal surfaces where determined via ion beam triangulation. (orig.)

  17. Existence conditions for bulk large-wavevector waves in metal-dielectric and graphene-dielectric multilayer hyperbolic metamaterials

    DEFF Research Database (Denmark)

    Zhukovsky, Sergei; Andryieuski, Andrei; Lavrinenko, Andrei

    2014-01-01

    We theoretically investigate general existence conditions for broadband bulk large-wavevector (high-k) propagating waves (such as volume plasmon polaritons in hyperbolic metamaterials) in arbitrary subwavelength periodic multilayers structures. Treating the elementary excitation in the unit cell...... of the structure as a generalized resonance pole of reflection coefficient and using Bloch's theorem, we derive analytical expressions for the band of large-wavevector propagating solutions. We apply our formalism to determine the high-k band existence in two important cases: the well-known metal-dielectric...

  18. Prestressed safety enclosure (PSE) with metallic cushion for new or existing reactor pressure vessels

    International Nuclear Information System (INIS)

    Wedellsborg, B.W.

    1991-01-01

    The special technology required to build the conventional types of thickwalled forged nuclear reactor pressure vessels is mastered only by a few large world-class manufactures. In order eventually to make it possible for other less established manufacturers, for example, those in newly industrialized nations, to construct nuclear RPVS or containers with large diameter for high pressures and which can tolerate large thermal gradients, an improved novel concept of a prestressed cast-iron container with multilayer shells and interlayer metallic cushions is being developed and is described in this paper. (author)

  19. Charge Transport in Metal-Molecule-Metal Junctions Probed by Conducting Atomic Force Microscopy

    International Nuclear Information System (INIS)

    Lee, Min Hyung; Song, Hyunwook

    2013-01-01

    We have demonstrated a proof of intrinsic charge transport properties in alkanedithiol molecular junctions using a multiprobe approach combining a variety of transport techniques. The temperature-independent I(V) behavior and the correct exponential decay of conductance with respect to molecular length shows that the dominant charge transport mechanism is off-resonant tunneling. Length-dependent TVS measurements for the saturated alkane-dithiol series indicate that we did indeed probe a molecular system with CAFM. These results can provide stringent criteria to establish a valid molecular transport junction via a probabilistic measurement technique. In this study, we report a study of charge transport in alkanedithiol SAMs formed in metal-molecule-metal junctions using CAFM in combination with a variety of molecular transport techniques including temperature-and length-variable transport measurements and transition voltage spectroscopy. The main goal of this study is to probe the intrinsic transport properties of component molecules using CAFM, but not parasitic or defect-related effects

  20. Metallic and highly conducting two-dimensional atomic arrays of sulfur enabled by molybdenum disulfide nanotemplate

    Science.gov (United States)

    Zhu, Shuze; Geng, Xiumei; Han, Yang; Benamara, Mourad; Chen, Liao; Li, Jingxiao; Bilgin, Ismail; Zhu, Hongli

    2017-10-01

    Element sulfur in nature is an insulating solid. While it has been tested that one-dimensional sulfur chain is metallic and conducting, the investigation on two-dimensional sulfur remains elusive. We report that molybdenum disulfide layers are able to serve as the nanotemplate to facilitate the formation of two-dimensional sulfur. Density functional theory calculations suggest that confined in-between layers of molybdenum disulfide, sulfur atoms are able to form two-dimensional triangular arrays that are highly metallic. As a result, these arrays contribute to the high conductivity and metallic phase of the hybrid structures of molybdenum disulfide layers and two-dimensional sulfur arrays. The experimentally measured conductivity of such hybrid structures reaches up to 223 S/m. Multiple experimental results, including X-ray photoelectron spectroscopy (XPS), transition electron microscope (TEM), selected area electron diffraction (SAED), agree with the computational insights. Due to the excellent conductivity, the current density is linearly proportional to the scan rate until 30,000 mV s-1 without the attendance of conductive additives. Using such hybrid structures as electrode, the two-electrode supercapacitor cells yield a power density of 106 Wh kg-1 and energy density 47.5 Wh kg-1 in ionic liquid electrolytes. Our findings offer new insights into using two-dimensional materials and their Van der Waals heterostructures as nanotemplates to pattern foreign atoms for unprecedented material properties.

  1. 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.

  2. Comprehensive uranium thiophosphate chemistry: Framework compounds based on pseudotetrahedrally coordinated central metal atoms

    International Nuclear Information System (INIS)

    Neuhausen, Christine; Panthoefer, Martin; Tremel, Wolfgang; Hatscher, Stephan T.; Urland, Werner

    2013-01-01

    The new ternary compounds UP 2 S 6 , UP 2 S 7 , U(P 2 S 6 ) 2 , and U 3 (PS 4 ) 4 were prepared from uranium metal, phosphorus pentasulfide, and sulfur at 700 C. The crystal structures were determined by single-crystal X-ray diffraction methods. UP 2 S 6 (I) crystallizes in the ZrP 2 S 6 structure type [tetragonal, P4 2 /m, a = 6.8058(7) Aa, c = 9.7597(14) Aa, Z = 2], which consists of central uranium(IV) atoms coordinated by P 2 S 6 4- anions (staggered conformation). The anions are two-dimensional connectors for four uranium cations arranged in one plane. The structure of UP 2 S 7 (II) [orthorhombic, Fddd, a = 8.9966(15) Aa, b = 15.2869(2) Aa, c = 30.3195(5) Aa, Z = 16] is closely related to the monoclinic ZrP 2 S 7 structure type. It consists of U 4+ cations linked by P 2 S 7 4- ligands, the resulting 3D network contains large pores (diameter approx. 3.5 x 16.7 Aa). In the previously reported compound U(P 2 S 6 ) 2 (III) [I4 1 /a, a = 12.8776(9) Aa, c = 9.8367(10) Aa, Z = 2], the metal atoms are coordinated by four bidentate P 2 S 6 2- ligands. This arrangement can be considered as a pseudotetrahedral coordination of the uranium atoms by the linear ligands. Three of the resulting diamondoid frameworks are inseparably interwoven in order to optimize space filling. U 3 (PS 4 ) 4 (IV) [I4 1 /acd, a = 10.7440(9) Aa, c = 19.0969(2) Aa, Z = 2] crystallizes in a defect variant of the PrPS 4 structure type, with 50 % of the U2 sites statistically occupied with uranium atoms. The resulting stoichiometry is U 3 (PS 4 ) 4 with tetravalent uranium atoms. The structure of U 3 (PS 4 ) 4 consists of uranium atoms connected by PS 4 3- groups, each PS 4 group linking four central uranium atoms. Vibrational spectra, which were recorded for I-III, show good agreement between the obtained results and the expected values for the anionic units, while magnetic measurements confirm the presence of tetravalent uranium. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGa

  3. Gas atomization of Cu-modified AB5 metal hydride alloys

    International Nuclear Information System (INIS)

    Young, K.; Ouchi, T.; Banik, A.; Koch, J.; Fetcenko, M.A.; Bendersky, L.A.; Wang, K.; Vaudin, M.

    2011-01-01

    Research highlights: → The gas atomization process together with a hydrogen annealing process was demonstrated on AB5 alloys. → The method was found to be effective in restoring the original cycle life sacrificed by the incorporation of copper in the alloy formula as a means of improving the low temperature performance of AB 5 alloys. → The new process also improves high rate, low temperature, and charge retention performances for both Cu-free and Cu-containing AB 5 alloys. - Abstract: Gas atomization together with a hydrogen annealing process has been proposed as a method to achieve improved low-temperature performance of AB 5 alloy electrodes in Ni/MH batteries and restore the original cycle life which was sacrificed by the incorporation of copper in the alloy formula. While the gas atomization process reduces the lattice constant aspect ratio c/a of the Cu-containing alloys, the addition of a hydrogen annealing step recovers this property, although it is still inferior to the conventionally prepared annealed Cu-free alloy. This observation correlates very well with the cycle life performance. In addition to extending the cycle life of the Cu-containing metal hydride electrode, processing by gas atomization with additional hydrogen annealing improves high-rate, low-temperature, and charge retention performances for both Cu-free and Cu-containing AB 5 alloys. The degradation mechanisms of alloys made by different processes through cycling are also discussed.

  4. Spin-dependent electronic transport properties of transition metal atoms doped α-armchair graphyne nanoribbons

    Science.gov (United States)

    Fotoohi, Somayeh; Haji-Nasiri, Saeed

    2018-04-01

    Spin-dependent electronic transport properties of single 3d transition metal (TM) atoms doped α-armchair graphyne nanoribbons (α-AGyNR) are investigated by non-equilibrium Green's function (NEGF) method combined with density functional theory (DFT). It is found that all of the impurity atoms considered in this study (Fe, Co, Ni) prefer to occupy the sp-hybridized C atom site in α-AGyNR, and the obtained structures remain planar. The results show that highly localized impurity states are appeared around the Fermi level which correspond to the 3d orbitals of TM atoms, as can be derived from the projected density of states (PDOS). Moreover, Fe, Co, and Ni doped α-AGyNRs exhibit magnetic properties due to the strong spin splitting property of the energy levels. Also for each case, the calculated current-voltage characteristic per super-cell shows that the spin degeneracy in the system is obviously broken and the current becomes strongly spin dependent. Furthermore, a high spin-filtering effect around 90% is found under the certain bias voltages in Ni doped α-AGyNR. Additionally, the structure with Ni impurity reveals transfer characteristic that is suitable for designing a spin current switch. Our findings provide a high possibility to design the next generation spin nanodevices with novel functionalities.

  5. Determination of metallic impurities in raw materials for radioisotope production by atomic absorption spectroscopy

    International Nuclear Information System (INIS)

    Roca, M.; Alvarez, F.; Capdevila, C.

    1969-01-01

    Atomic absorption spectrometry has been used for the determination of traces of calcium in scandium oxide, copper in zinc, iron in cobalt oxide, manganese In ferric oxide, nickel in copper and zinc in gallium oxide. The influences on the sensitivities arising from the hollow cathode currents, the gas pressures and the acid concentrations have been considered. A study of the interferences from the metallic matrices has also been performed, the interference due to the absorption of the manganese radiation by the atoms of iron being the most outstanding . In order to remove the interfering elements and increase sensitivity, pre-concentration methods have been tested. The addition methods has also been used. (Author) 14 refs

  6. Coherent, atomically thin transition-metal dichalcogenide superlattices with engineered strain

    Science.gov (United States)

    Xie, Saien; Tu, Lijie; Han, Yimo; Huang, Lujie; Kang, Kibum; Lao, Ka Un; Poddar, Preeti; Park, Chibeom; Muller, David A.; DiStasio, Robert A.; Park, Jiwoong

    2018-03-01

    Epitaxy forms the basis of modern electronics and optoelectronics. We report coherent atomically thin superlattices in which different transition metal dichalcogenide monolayers—despite large lattice mismatches—are repeated and laterally integrated without dislocations within the monolayer plane. Grown by an omnidirectional epitaxy, these superlattices display fully matched lattice constants across heterointerfaces while maintaining an isotropic lattice structure and triangular symmetry. This strong epitaxial strain is precisely engineered via the nanoscale supercell dimensions, thereby enabling broad tuning of the optical properties and producing photoluminescence peak shifts as large as 250 millielectron volts. We present theoretical models to explain this coherent growth and the energetic interplay governing the ripple formation in these strained monolayers. Such coherent superlattices provide building blocks with targeted functionalities at the atomically thin limit.

  7. 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

  8. Nuclear prehistory influence on transfer velocity of 54Mn impurity 'hot' atoms in irradiated metallic iron

    International Nuclear Information System (INIS)

    Alekseev, I.E.

    2007-01-01

    Influence of nuclear prehistory on transfer velocity of 54 Mn impurity 'hot'-atoms - got by different nuclear channels: 56 Fe(d, α), 54 Fe(n,p) in irradiated metallic iron - is studied. Irradiation of targets were carried out in U-120 accelerator (energy range 7.3/5.3 MeV, deuteron beam current makes up 5 μA). Mean density of thermal neutron (WWR-M reactor) makes up 8.6·10 13 neutron·cm -2 ·s -1 . It is shown, that transfer velocity of 54 Mn 'hot' atoms is defining by rate of radiation damage of targets in the irradiation process at that a key importance has a bombarding particles type applied for radioactive label getting

  9. Local, atomic-level elastic strain measurements of metallic glass thin films by electron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Ebner, C. [Physics of Nanostructured Materials, Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna (Austria); Sarkar, R. [Department of Materials Science and Engineering, School for Engineering of Matter Transport and Energy, Arizona State University, Tempe 85287 (United States); Rajagopalan, J. [Department of Materials Science and Engineering, School for Engineering of Matter Transport and Energy, Arizona State University, Tempe 85287 (United States); Department of Mechanical and Aerospace Engineering, School for Engineering of Matter Transport and Energy, Arizona State University, Tempe 85287 (United States); Rentenberger, C., E-mail: christian.rentenberger@univie.ac.at [Physics of Nanostructured Materials, Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna (Austria)

    2016-06-15

    A novel technique is used to measure the atomic-level elastic strain tensor of amorphous materials by tracking geometric changes of the first diffuse ring of selected area electron diffraction patterns (SAD). An automatic procedure, which includes locating the centre and fitting an ellipse to the diffuse ring with sub-pixel precision is developed for extracting the 2-dimensional strain tensor from the SAD patterns. Using this technique, atomic-level principal strains from micrometre-sized regions of freestanding amorphous Ti{sub 0.45}Al{sub 0.55} thin films were measured during in-situ TEM tensile deformation. The thin films were deformed using MEMS based testing stages that allow simultaneous measurement of the macroscopic stress and strain. The calculated atomic-level principal strains show a linear dependence on the applied stress, and good correspondence with the measured macroscopic strains. The calculated Poisson’s ratio of 0.23 is reasonable for brittle metallic glasses. The technique yields a strain accuracy of about 1×10{sup −4} and shows the potential to obtain localized strain profiles/maps of amorphous thin film samples. - Highlights: • A TEM method to measure elastic strain in metallic glass films is proposed. • Method is based on tracking geometric changes in TEM diffraction patterns. • An automatic procedure is developed for extracting the local strain tensor. • Atomic-level strain in amorphous TiAl film was analysed during in-situ deformation. • Capability of the method to obtain micrometer scale strain profiles/maps is shown.

  10. Autoionic microscopy of damage regions of single atom displacement cascades in metals

    International Nuclear Information System (INIS)

    Suvorov, A.L.

    1981-01-01

    The defect region formation characterized by zones of depletion with atoms and interstitial halos arizing during displacement cascade development in an irradiated metal is considered. in experimental autoionmicroscopic analysis technique is used. The analysis procedure is briefly discussed: the experiment, the defect identification on autoionic image microphotos, computer data processing. The technique was applied for pure tungsten irradiated with 12 and 5.8 MeV deuterons and fission neutrons, and for tungsten-1.5% ThO 2 alloy irradiated with fast neutrons from fission fragments

  11. 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...

  12. Atomic absorption determination of metals in soils using ultrasonic sample preparation

    International Nuclear Information System (INIS)

    Chmilenko, F.A.; Smityuk, N.M.; Baklanov, A.N.

    2002-01-01

    It was shown that ultrasonic treatment accelerates sample preparation of soil extracts from chernozem into different solvents by a factor of 6 to 60. These extracts are used for the atomic absorption determination of soluble species of Cd, Co, Cr, Cu, Ni, Pb, and Zn. The optimum ultrasound parameters (frequency, intensity, and treatment time) were found for preparing soil extracts containing analytes in concentrations required in agrochemical procedures. Different extractants used to extract soluble heavy metals from soils of an ordinary chernozem type in agrochemical procedures using ultrasonic treatment were classified in accordance with the element nature [ru

  13. Optical nonlinearities of excitonic states in atomically thin 2D transition metal dichalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Soh, Daniel Beom Soo [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Proliferation Signatures Discovery and Exploitation Department

    2017-08-01

    We calculated the optical nonlinearities of the atomically thin monolayer transition metal dichalcogenide material (particularly MoS2), particularly for those linear and nonlinear transition processes that utilize the bound exciton states. We adopted the bound and the unbound exciton states as the basis for the Hilbert space, and derived all the dynamical density matrices that provides the induced current density, from which the nonlinear susceptibilities can be drawn order-by-order via perturbative calculations. We provide the nonlinear susceptibilities for the linear, the second-harmonic, the third-harmonic, and the kerr-type two-photon processes.

  14. Hyperfine structure of 2Σ molecules containing alkaline-earth-metal atoms

    Science.gov (United States)

    Aldegunde, Jesus; Hutson, Jeremy M.

    2018-04-01

    Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this area, including RbSr, LiYb, RbYb, CaF, and SrF. We find substantial hyperfine coupling constants for the fermionic isotopes of the alkaline-earth-metal and Yb atoms. We discuss the hyperfine level patterns and Zeeman splittings expected for these molecules. The results will be important both to experiments aimed at forming ultracold open-shell molecules and to their applications.

  15. Impurities determination of uranium metal flame spectrophotometry and atomic absorption spectrophotometry

    International Nuclear Information System (INIS)

    Rukihati.

    1978-01-01

    The atomic absorption flame spectrophotometry has been applied to the determination of chromium, copper, iron, lead, manganese and nickel in the metal of uranium. The first step to be done is to dissolve the uranium sample in nitric acid and then the uranium is extracted by a tributylphosphate-carbon tetrachloride solution. The aqueous phase which contains the chromium, copper, iron, lead, manganese and nickel is aspirated into an airacetylene flame. The results of this method are compared with the results of emission spectrographic method. It is found that this technique is competative to other methods in the sense that it is quite fast and accurate. (author)

  16. Activation barriers for series of exothermic homologous reactions. VI. Reactions of lanthanide and transition metal atoms.

    Science.gov (United States)

    Blue, Alan S.; Fontijn, Arthur

    2001-09-01

    Semiempirical configuration interaction (SECI) theory to predict activation barriers, E, as given by k(T)=ATn exp(-E(RT), has been applied to homologous series of lanthanide (LN) and transition metal (TM) atom oxidation reactions. This was achieved by considering as homologous series reactions of elements differing only by the number of electrons in one subshell. Comparison between SECI and experimental results leads to an average deviation for the LN+N2O reactions of 0.66 kJ mol-1, and up to 5.5 kJ mol-1 for other series. Thirty-one activation barriers are reported.

  17. 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

  18. Finite-field evaluation of the Lennard-Jones atom-wall interaction constant C3 for alkali-metal atoms

    International Nuclear Information System (INIS)

    Johnson, W.R.; Dzuba, V.A.; Safronova, U.I.; Safronova, M.S.

    2004-01-01

    A finite-field scaling method is applied to evaluate the Lennard-Jones interaction constant C 3 for alkali-metal atoms. The calculations are based on the relativistic single-double approximation in which single and double excitations of Dirac-Hartree-Fock wave functions are included to all orders in perturbation theory

  19. From Single Atoms to Nanoparticles : Autocatalysis and Metal Aggregation in Atomic Layer Deposition of Pt on TiO2 Nanopowder

    NARCIS (Netherlands)

    Grillo, Fabio; Van Bui, Hao; La Zara, Damiano; Aarnink, Antonius A.I.; Kovalgin, Alexey Y.; Kooyman, Patricia; Kreutzer, Michiel T.; van Ommen, Jan Rudolf

    2018-01-01

    A fundamental understanding of the interplay between ligand-removal kinetics and metal aggregation during the formation of platinum nanoparticles (NPs) in atomic layer deposition of Pt on TiO2 nanopowder using trimethyl(methylcyclo-pentadienyl)platinum(IV) as the precursor and O2 as the coreactant

  20. 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)

  1. Indium-defect interactions in FCC and BCC metals studied using the modified embedded atom method

    Energy Technology Data Exchange (ETDEWEB)

    Zacate, M. O., E-mail: zacatem1@nku.edu [Northern Kentucky University, Department of Physics, Geology, and Engineering Technology (United States)

    2016-12-15

    With the aim of developing a transferable potential set capable of predicting defect formation, defect association, and diffusion properties in a wide range of intermetallic compounds, the present study was undertaken to test parameterization strategies for determining empirical pair-wise interaction parameters in the modified embedded atom method (MEAM) developed by Baskes and coworkers. This report focuses on indium-solute and indium-vacancy interactions in FCC and BCC metals, for which a large set of experimental data obtained from perturbed angular correlation measurements is available for comparison. Simulation results were found to be in good agreement with experimental values after model parameters had been adjusted to reproduce as best as possible the following two sets of quantities: (1) lattice parameters, formation enthalpies, and bulk moduli of hypothetical equiatomic compounds with the NaCl crystal structure determined using density functional theory and (2) dilute solution enthalpies in metals as predicted by Miedema’s semi-empirical model.

  2. Study of the embedded atom method of atomistic calculations for metals and alloys

    International Nuclear Information System (INIS)

    Johnson, R.A.

    1990-10-01

    Two projects were completed in the past year. The stability of a series of binary alloys was calculated using the embedded-atom method (EAM) with an analytic form for two-body potentials derived previously. Both disordered alloys and intermetallic compounds with the L1 0 and L1 2 structures were studied. The calculated heats of solution of alloys of Cu, Ag, Au, Ni, and Pt were satisfactory, while results for alloys containing Pd were too high. Atomistic calculations using the EAM were also carried out for point defects in hcp metals. By comparison with results in the literature, it was found that many body effects from the EAM significantly alter predicted physical properties of hcp metals. For example, the EAM calculations yield anisotropic vacancy diffusion with greater vacancy mobility in the basal plane, and imply that diffusion will start at a lower fraction of the melting temperature

  3. Multiplicity dependence of matrix-induced frequency shifts for atomic transitions of the group 12 metals in rare gas solids

    International Nuclear Information System (INIS)

    Laursen, S.L.; Cartland, H.E.

    1991-01-01

    Atomic resonances of the group 12 metal atoms, Hg, Cd, and Zn, undergo frequency shifts from the gas phase atomic line when trapped in rare gas matrices of Ar, Kr, and Xe at 12 K. As expected, the shifts are approximately linear in polarizability of the rare gas, but the slope of this line depends on whether the transition in question is 1 P 1 left-arrow 1 S 0 or 3 P 1 left-arrow 1 S 0 . Thus the matrix-induced frequency shift is dependent on the singlet or triplet nature of the excited state as well as on the matrix material. This dependence on multiplicity is discussed in terms of interactions between the excited-state atomic orbitals and the matrix. The results are compared to matrix studies of other metals and to related gas-phase work on diatomic van der Waals complexes of group 12 metals with rare gases

  4. The method of the atomic-absorption analysis in a graphite furnace with the metallic collector-ballast

    International Nuclear Information System (INIS)

    Katskov, D.A.; Vasil'eva, L.A.; Grinshtejn, I.L.; Savel'eva, G.O.

    1987-01-01

    New method of atomic-absorption analysis in a graphite furnace with the metallic collector-ballast (tungsten were) is suggested. It enables to widen the number of analyzed objects of liquid products wetting readily graphite and metals. It is shown that application of metallic collector-ballast enables to improve sensitivity and reproducibility of analysis, increase the volume of dosed samples as well as to suppress effectively the influence of excess of mineral and organic substrate on results of atomic-absorption analysis of several elements, including Cd, Sr, In, Te

  5. On the modification of metal/ceramic interfaces by low energy ion/atom bombardment during film growth

    International Nuclear Information System (INIS)

    Rigsbee, J.M.; Scott, P.A.; Knipe, R.K.; Hock, V.F.

    1986-01-01

    Elemental Cu and Ti films have been deposited onto ceramic substrates with a plasma-aided physical vapor deposition (ion-plating) process. This paper discusses how the structure and chemistry of the metallic film and the metal/ceramic interface are modified by low energy ion and neutral atom bombardment. Emphasis is placed on determining how low energy ion/neutral atom bombardment affects the strength of the metal/ceramic interface. Analyses of the film, interface and substrate regions have employed scanning Auger microprobe, secondary ion mass spectroscopy, SEM/STEM-energy dispersive X-ray and TEM/STEM imaging and microdiffraction techniques. (Auth.)

  6. Chemically assisted release of transition metals in graphite vaporizers for atomic spectrometry

    International Nuclear Information System (INIS)

    Katskov, Dmitri; Darangwa, Nicholas; Grotti, Marco

    2006-01-01

    The processes associated with the vaporization of microgram samples and modifiers in a graphite tube ET AAS were investigated by the example of transition metals. The vapor absorption spectra and vaporization behavior of μg-amounts Cd, Zn, Cu, Ag, Au, Ni, Co, Fe, Mn and Cr were studied using the UV spectrometer with CCD detector, coupled with a continuum radiation source. The pyrocoated, Ta or W lined tubes, with Ar or He as internal gases, and filter furnace were employed in the comparative experiments. It was found that the kinetics of atomic vapor release changed depending on the specific metal-substrate-gas combination; fast vaporization at the beginning was followed by slower 'tailing.' The absorption continuum, overlapped by black body radiation at longer wavelengths, accompanied the fast vaporization mode for all metals, except Cd and Zn. The highest intensity of the continuum was observed in the pyrocoated tube with Ar. For Cu and Ag the molecular bands overlapped the absorption continuum; the continuum and bands were suppressed in the filter furnace. It is concluded that the exothermal interaction of sample vapor with the material of the tube causes the energy evolution in the gas phase. The emitted heat is dispersed near the tube wall in the protective gas and partially transferred back to the surface of the sample, thus facilitating the vaporization. The increased vapor flow causes over-saturation and gas-phase condensation in the absorption volume at some distance from the wall, where the gas temperature is not affected by the reaction. The condensation is accompanied by the release of phase transition energy via black body radiation and atomic emission. The particles of condensate and molecular clusters cause the scattering of light and molecular absorption; slow decomposition of the products of the sample vapor-substrate reaction produces the 'tailing' of atomic absorption signal. The interaction of graphite with metal vapor or oxygen, formed in the

  7. Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support.

    Science.gov (United States)

    Pašti, Igor A; Johansson, Börje; Skorodumova, Natalia V

    2018-02-28

    Development of novel materials may often require a rational use of high price components, like noble metals, in combination with the possibility to tune their properties in a desirable way. Here we present a theoretical DFT study of Au and Pd single atoms supported by doped MgO(001). By introducing B, C and N impurities into the MgO(001) surface, the interaction between the surface and the supported metal adatoms can be adjusted. Impurity atoms act as strong binding sites for Au and Pd adatoms and can help to produce highly dispersed metal particles. The reactivity of metal atoms supported by doped MgO(001), as probed by CO, is altered compared to their counterparts on pristine MgO(001). We find that Pd atoms on doped MgO(001) are less reactive than on perfect MgO(001). In contrast, Au adatoms bind CO much more strongly when placed on doped MgO(001). In the case of Au on N-doped MgO(001) we find that charge redistribution between the metal atom and impurity takes place even when not in direct contact, which enhances the interaction of Au with CO. The presented results suggest possible ways for optimizing the reactivity of oxide supported metal catalysts through impurity engineering.

  8. Surface modification of nanodiamond through metal free atom transfer radical polymerization

    Science.gov (United States)

    Zeng, Guangjian; Liu, Meiying; Shi, Kexin; Heng, Chunning; Mao, Liucheng; Wan, Qing; Huang, Hongye; Deng, Fengjie; Zhang, Xiaoyong; Wei, Yen

    2016-12-01

    Surface modification of nanodiamond (ND) with poly(2-methacryloyloxyethyl phosphorylcholine) [poly(MPC)] has been achieved by using metal free surface initiated atom transfer radical polymerization (SI-ATRP). The ATRP initiator was first immobilized on the surface of ND through direct esterification reaction between hydroxyl group of ND and 2-bromoisobutyryl bromide. The initiator could be employed to obtain ND-poly(MPC) nanocomposites through SI-ATRP using an organic catalyst. The final functional materials were characterized by 1H nuclear magnetic resonance, transmission electron microscopy, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy and thermo gravimetric analysis in detailed. All of these characterization results demonstrated that ND-poly(MPC) have been successfully obtained via metal free photo-initiated SI-ATRP. The ND-poly(MPC) nanocomposites shown enhanced dispersibility in various solvents as well as excellent biocompatibility. As compared with traditional ATRP, the metal free ATRP is rather simple and effective. More importantly, this preparation method avoided the negative influence of metal catalysts. Therefore, the method described in this work should be a promising strategy for fabrication of polymeric nanocomposites with great potential for different applications especially in biomedical fields.

  9. Efficient atomization of cesium metal in solid helium by low energy (10 μJ) femtosecond pulses

    Science.gov (United States)

    Melich, M.; Dupont-Roc, J.; Jacquier, Ph.

    2009-10-01

    Metal atoms in solid and liquid helium-4 have attracted some interest either as a way to keep the atoms in a weakly perturbing matrix, or using them as a probe for the helium host medium. Laser sputtering with nanosecond pulsed lasers is the most often used method for atom production, resulting however in a substantial perturbation of the matrix. We show that a much weaker perturbation can be obtained by using femtosecond laser pulses with energy as low as 10 μJ. As an unexpected benefit, the atomic density produced is much higher.

  10. Liquid Metals as Plasma-facing Materials for Fusion Energy Systems: From Atoms to Tokamaks

    Energy Technology Data Exchange (ETDEWEB)

    Stone, Howard A. [Princeton Univ., NJ (United States); Koel, Bruce E. [Princeton Univ., NJ (United States); Bernasek, Steven L. [Princeton Univ., NJ (United States); Carter, Emily A. [Princeton Univ., NJ (United States); Debenedetti, Pablo G. [Princeton Univ., NJ (United States); Panagiotopoulos, Athanassios Z. [Princeton Univ., NJ (United States)

    2017-06-23

    The objective of our studies was to advance our fundamental understanding of liquid metals as plasma-facing materials for fusion energy systems, with a broad scope: from atoms to tokamaks. The flow of liquid metals offers solutions to significant problems of the plasma-facing materials for fusion energy systems. Candidate metals include lithium, tin, gallium, and their eutectic combinations. However, such liquid metal solutions can only be designed efficiently if a range of scientific and engineering issues are resolved that require advances in fundamental fluid dynamics, materials science and surface science. In our research we investigated a range of significant and timely problems relevant to current and proposed engineering designs for fusion reactors, including high-heat flux configurations that are being considered by leading fusion energy groups world-wide. Using experimental and theoretical tools spanning atomistic to continuum descriptions of liquid metals, and bridging surface chemistry, wetting/dewetting and flow, our research has advanced the science and engineering of fusion energy materials and systems. Specifically, we developed a combined experimental and theoretical program to investigate flows of liquid metals in fusion-relevant geometries, including equilibrium and stability of thin-film flows, e.g. wetting and dewetting, effects of electromagnetic and thermocapillary fields on liquid metal thin-film flows, and how chemical interactions and the properties of the surface are influenced by impurities and in turn affect the surface wetting characteristics, the surface tension, and its gradients. Because high-heat flux configurations produce evaporation and sputtering, which forces rearrangement of the liquid, and any dewetting exposes the substrate to damage from the plasma, our studies addressed such evaporatively driven liquid flows and measured and simulated properties of the different bulk phases and material interfaces. The range of our studies

  11. Elastic fields, dipole tensors, and interaction between self-interstitial atom defects in bcc transition metals

    Science.gov (United States)

    Dudarev, S. L.; Ma, Pui-Wai

    2018-03-01

    Density functional theory (DFT) calculations show that self-interstitial atom (SIA) defects in nonmagnetic body-centered-cubic (bcc) metals adopt strongly anisotropic configurations, elongated in the direction [S. Han et al., Phys. Rev. B 66, 220101 (2002), 10.1103/PhysRevB.66.220101; D. Nguyen-Manh et al., Phys. Rev. B 73, 020101 (2006), 10.1103/PhysRevB.73.020101; P. M. Derlet et al., Phys. Rev. B 76, 054107 (2007), 10.1103/PhysRevB.76.054107; S. L. Dudarev, Annu. Rev. Mater. Res. 43, 35 (2013), 10.1146/annurev-matsci-071312-121626]. Elastic distortions, associated with such anisotropic atomic structures, appear similar to distortions around small prismatic dislocation loops, although the extent of this similarity has never been quantified. We derive analytical formulas for the dipole tensors of SIA defects, which show that, in addition to the prismatic dislocation looplike character, the elastic field of a SIA defect also has a significant isotropic dilatation component. Using empirical potentials and DFT calculations, we parametrize dipole tensors of defects for all the nonmagnetic bcc transition metals. This enables a quantitative evaluation of the energy of elastic interaction between the defects, which also shows that in a periodic three-dimensional simple cubic arrangement of crowdions, long-range elastic interactions between a defect and all its images favor a orientation of the defect.

  12. Higher-order Cn dispersion coefficients for the alkali-metal atoms

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M.W.J.

    2005-01-01

    The van der Waals coefficients, from C 11 through to C 16 resulting from second-, third-, and fourth-order perturbation theory are estimated for the alkali-metal (Li, Na, K, and Rb) atoms. The dispersion coefficients are also computed for all possible combinations of the alkali-metal atoms and hydrogen. The parameters are determined from sum rules after diagonalizing a semiempirical fixed core Hamiltonian in a large basis. Comparisons of the radial dependence of the C n /r n potentials give guidance as to the radial regions in which the various higher-order terms can be neglected. It is seen that including terms up to C 10 /r 10 results in a dispersion interaction that is accurate to better than 1% whenever the inter-nuclear spacing is larger than 20a 0 . This level of accuracy is mainly achieved due to the fortuitous cancellation between the repulsive (C 11 ,C 13 ,C 15 ) and attractive (C 12 ,C 14 ,C 16 ) dispersion forces

  13. Chemical resistance of thin film materials based on metal oxides grown by atomic layer deposition

    International Nuclear Information System (INIS)

    Sammelselg, Väino; Netšipailo, Ivan; Aidla, Aleks; Tarre, Aivar; Aarik, Lauri; Asari, Jelena; Ritslaid, Peeter; Aarik, Jaan

    2013-01-01

    Etching rate of technologically important metal oxide thin films in hot sulphuric acid was investigated. The films of Al-, Ti-, Cr-, and Ta-oxides studied were grown by atomic layer deposition (ALD) method on silicon substrates from different precursors in large ranges of growth temperatures (80–900 °C) in order to reveal process parameters that allow deposition of coatings with higher chemical resistance. The results obtained demonstrate that application of processes that yield films with lower concentration of residual impurities as well as crystallization of films in thermal ALD processes leads to significant decrease of etching rate. Crystalline films of materials studied showed etching rates down to values of < 5 pm/s. - Highlights: • Etching of atomic layer deposited thin metal oxide films in hot H 2 SO 4 was studied. • Smallest etching rates of < 5 pm/s for TiO 2 , Al 2 O 3 , and Cr 2 O 3 were reached. • Highest etching rate of 2.8 nm/s for Al 2 O 3 was occurred. • Remarkable differences in etching of non- and crystalline films were observed

  14. Atomic layer deposition of HfO{sub 2} for integration into three-dimensional metal-insulator-metal devices

    Energy Technology Data Exchange (ETDEWEB)

    Assaud, Loic [Aix Marseille Univ, CNRS, CINAM, Marseille (France); ICMMO-ERIEE, Universite Paris-Sud / Universite Paris-Saclay, CNRS, Orsay (France); Pitzschel, Kristina; Barr, Maissa K.S.; Petit, Matthieu; Hanbuecken, Margrit; Santinacci, Lionel [Aix Marseille Univ, CNRS, CINAM, Marseille (France); Monier, Guillaume [Universite Clermont Auvergne, Universite Blaise Pascal, CNRS, Institut Pascal, Clermont-Ferrand (France)

    2017-12-15

    HfO{sub 2} nanotubes have been fabricated via a template-assisted deposition process for further use in three-dimensional metal-insulator-metal (MIM) devices. HfO{sub 2} thin layers were grown by Atomic Layer Deposition (ALD) in anodic alumina membranes (AAM). The ALD was carried out using tetrakis(ethylmethylamino)hafnium and water as Hf and O sources, respectively. Long exposure durations to the precursors have been used to maximize the penetration depth of the HfO{sub 2} layer within the AAM and the effect of the process temperature was investigated. The morphology, the chemical composition, and the crystal structure were studied as a function of the deposition parameters using transmission and scanning electron microscopies, X-ray photoelectron spectroscopy, and X-ray diffraction, respectively. As expected, the HfO{sub 2} layers grown at low-temperature (T = 150 C) were amorphous, while for a higher temperature (T = 250 C), polycrystalline films were observed. The electrical characterizations have shown better insulating properties for the layers grown at low temperature. Finally, TiN/HfO{sub 2}/TiN multilayers were grown in an AAM as proof-of-concept for three-dimensional MIM nanostructures. (orig.)

  15. Resonant charging and stopping power of slow channelling atoms in a crystalline metal

    International Nuclear Information System (INIS)

    Mason, D R; Race, C P; Foo, M H F; Horsfield, A P; Foulkes, W M C; Sutton, A P

    2012-01-01

    Fast moving ions travel great distances along channels between low-index crystallographic planes, slowing through collisions with electrons, until finally they hit a host atom initiating a cascade of atomic displacements. Statistical penetration ranges of incident particles are reliably used in ion-implantation technologies, but a full, necessarily quantum-mechanical, description of the stopping of slow, heavy ions is challenging and the results of experimental investigations are not fully understood. Using a self-consistent model of the electronic structure of a metal, and explicit treatment of atomic structure, we find by direct simulation a resonant accumulation of charge on a channelling ion analogous to the Okorokov effect but originating in electronic excitation between delocalized and localized valence states on the channelling ion and its transient host neighbours, stimulated by the time-periodic potential experienced by the channelling ion. The charge resonance reduces the electronic stopping power on the channelling ion. These are surprising and interesting new chemical aspects of channelling, which cannot be predicted within the standard framework of ions travelling through homogeneous electron gases or by considering either ion or target in isolation. (paper)

  16. Local atomic order of a metallic glass made visible by scanning tunneling microscopy

    Science.gov (United States)

    Luo, Yuansu; Samwer, Konrad

    2018-06-01

    Exploring the atomic level structure in amorphous materials by STM becomes extremely difficult due to the localized electronic states. Here we carried out STM studies on a quasi-low-dimensional film of metallic glass Zr65Cu27.5Al7.5 which is ‘ultrathin’ compared with the localization length and/or the length scale of short range order. The local electronic structure must appear more inherent, having states at E f available for tip-sample tunneling current. To enhance imaging contrasts between long-range and short-range orders, the highly oriented pyrolytic graphite was chosen as substrate, so that the structural heterogeneity arising from competition between the glass former ability and the epitaxy can be ascertained. A chemical order predicted for this system was observed in atomic ordered regimes (1–2 monolayers), accompanied with a superstructure with the period Zr–Cu(Al)–Zr along three hexagonal axes. The result implies a chemical short range order in disordered regimes, where polyhedral clusters are dominant with the solute atom Cu(Al) in the center. An attempt for the structural modelling was made based on high resolution STM images, giving icosahedral order on the surface and different Voronoi clusters in 3D space.

  17. X-ray photoelectron spectroscopy study of the functionalization of carbon metal-containing nanotubes with phosphorus atoms

    International Nuclear Information System (INIS)

    Shabanova, I.N.; Terebova, N.S.

    2013-01-01

    Highlights: •Carbon metal-containing nanotubes (Me–Cu, Ni, Fe) were functionalized with chemical groups containing different concentrations of phosphorous. •The C1s and Me3s spectra were measured by the X-ray photoelectron spectroscopy method. •The values of the atomic magnetic moment of the carbon metal-containing nanotubes were determined. -- Abstract: In the present paper, carbon metal-containing (Me: Cu, Ni, Fe) nanotubes functionalized with phosphorus atoms (ammonium polyphosphate) were studied by X-ray photoelectron spectroscopy (XPS) on an X-ray electron magnetic spectrometer. It is found that the functionalization leads to the change of the metal atomic magnetic moment, i.e. the value of the atomic magnetic moment in the functionalized carbon metal-containing (Cu, Ni, Fe) nanotubes increases and is higher than that in pristine nanotubes. It is shown that the covalent bond of Me and P atoms is formed. This leads to an increase in the activity of the nanostructure surface which is necessary for the modification of materials

  18. Elements including metals in the atomizer and aerosol of disposable electronic cigarettes and electronic hookahs.

    Directory of Open Access Journals (Sweden)

    Monique Williams

    Full Text Available Our purpose was to quantify 36 inorganic chemical elements in aerosols from disposable electronic cigarettes (ECs and electronic hookahs (EHs, examine the effect of puffing topography on elements in aerosols, and identify the source of the elements.Thirty-six inorganic chemical elements and their concentrations in EC/EH aerosols were determined using inductively coupled plasma optical emission spectroscopy, and their source was identified by analyzing disassembled atomizers using scanning electron microscopy and energy dispersive X-ray spectroscopy.Of 36 elements screened, 35 were detected in EC/EH aerosols, while only 15 were detected in conventional tobacco smoke. Some elements/metals were present in significantly higher concentrations in EC/EH aerosol than in cigarette smoke. Concentrations of particular elements/metals within EC/EH brands were sometimes variable. Aerosols generated at low and high air-flow rates produced the same pattern of elements, although the total element concentration decreased at the higher air flow rate. The relative amount of elements in the first and last 60 puffs was generally different. Silicon was the dominant element in aerosols from all EC/EH brands and in cigarette smoke. The elements appeared to come from the filament (nickel, chromium, thick wire (copper coated with silver, brass clamp (copper, zinc, solder joints (tin, lead, and wick and sheath (silicon, oxygen, calcium, magnesium, aluminum. Lead was identified in the solder and aerosol of two brands of EHs (up to 0.165 μg/10 puffs.These data show that EC/EH aerosols contain a mixture of elements, including heavy metals, with concentrations often significantly higher than in conventional cigarette smoke. While the health effects of inhaling mixtures of heated metals is currently not known, these data will be valuable in future risk assessments involving EC/EH elements/metals.

  19. Testing the existence of non-Maxwellian electron distributions in H II regions after assessing atomic data accuracy

    Energy Technology Data Exchange (ETDEWEB)

    Mendoza, C. [Permanent address: Centro de Física, Instituto Venezolano de Investigaciones Científicas (IVIC), P.O. Box 20632, Caracas 1020A, Venezuela. (Venezuela, Bolivarian Republic of); Bautista, M. A., E-mail: claudio.mendozaguardia@wmich.edu, E-mail: manuel.bautista@wmich.edu [Department of Physics, Western Michigan University, Kalamazoo, MI 49008 (United States)

    2014-04-20

    The classic optical nebular diagnostics [N II], [O II], [O III], [S II], [S III], and [Ar III] are employed to search for evidence of non-Maxwellian electron distributions, namely κ distributions, in a sample of well-observed Galactic H II regions. By computing new effective collision strengths for all these systems and A-values when necessary (e.g., S II), and by comparing with previous collisional and radiative data sets, we have been able to obtain realistic estimates of the electron-temperature dispersion caused by the atomic data, which in most cases are not larger than ∼10%. If the uncertainties due to both observation and atomic data are then taken into account, it is plausible to determine for some nebulae a representative average temperature while in others there are at least two plasma excitation regions. For the latter, it is found that the diagnostic temperature differences in the high-excitation region, e.g., T{sub e} (O III), T{sub e} (S III), and T{sub e} (Ar III), cannot be conciliated by invoking κ distributions. For the low-excitation region, it is possible in some, but not all, cases to arrive at a common, lower temperature for [N II], [O II], and [S II] with κ ≈ 10, which would then lead to significant abundance enhancements for these ions. An analytic formula is proposed to generate accurate κ-averaged excitation rate coefficients (better than 10% for κ ≥ 5) from temperature tabulations of the Maxwell-Boltzmann effective collision strengths.

  20. A numerical study of spin-dependent organization of alkali-metal atomic clusters using density-functional method

    Energy Technology Data Exchange (ETDEWEB)

    Liu Xuan, E-mail: liu.x.ad@m.titech.ac.jp; Ito, Haruhiko [Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology (Japan); Torikai, Eiko [Interdisciplinary Graduate School of Medicine and Engineering, University of Yamanashi (Japan)

    2012-08-15

    We calculate the different geometric isomers of spin clusters composed of a small number of alkali-metal atoms using the UB3LYP density-functional method. The electron density distribution of clusters changes according to the value of total spin. Steric structures as well as planar structures arise when the number of atoms increases. The lowest spin state is the most stable and Li{sub n}, Na{sub n}, K{sub n}, Rb{sub n}, and Cs{sub n} with n = 2-8 can be formed in higher spin states. In the highest spin state, the preparation of clusters depends on the kind and the number of constituent atoms. The interaction energy between alkali-metal atoms and rare-gas atoms is smaller than the binding energy of spin clusters. Consequently, it is possible to self-organize the alkali-metal-atom clusters on a non-wetting substrate coated with rare-gas atoms.

  1. Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

    International Nuclear Information System (INIS)

    Helgee, Edit E.; Isacsson, Andreas

    2016-01-01

    Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of the adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable

  2. The MOSDEF Survey: A Stellar Mass–SFR–Metallicity Relation Exists at z ∼ 2.3

    Science.gov (United States)

    Sanders, Ryan L.; Shapley, Alice E.; Kriek, Mariska; Freeman, William R.; Reddy, Naveen A.; Siana, Brian; Coil, Alison L.; Mobasher, Bahram; Davé, Romeel; Shivaei, Irene; Azadi, Mojegan; Price, Sedona H.; Leung, Gene; Fetherholf, Tara; de Groot, Laura; Zick, Tom; Fornasini, Francesca M.; Barro, Guillermo

    2018-05-01

    We investigate the nature of the relation among stellar mass, star formation rate, and gas-phase metallicity (the {M}* –SFR–Z relation) at high redshifts using a sample of 260 star-forming galaxies at z ∼ 2.3 from the MOSDEF survey. We present an analysis of the high-redshift {M}* –SFR–Z relation based on several emission-line ratios for the first time. We show that a {M}* –SFR–Z relation clearly exists at z ∼ 2.3. The strength of this relation is similar to predictions from cosmological hydrodynamical simulations. By performing a direct comparison of stacks of z ∼ 0 and z ∼ 2.3 galaxies, we find that z ∼ 2.3 galaxies have ∼0.1 dex lower metallicity at fixed {M}* and SFR. In the context of chemical evolution models, this evolution of the {M}* –SFR–Z relation suggests an increase with redshift of the mass-loading factor at fixed {M}* , as well as a decrease in the metallicity of infalling gas that is likely due to a lower importance of gas recycling relative to accretion from the intergalactic medium at high redshifts. Performing this analysis simultaneously with multiple metallicity-sensitive line ratios allows us to rule out the evolution in physical conditions (e.g., N/O ratio, ionization parameter, and hardness of the ionizing spectrum) at fixed metallicity as the source of the observed trends with redshift and with SFR at fixed {M}* at z ∼ 2.3. While this study highlights the promise of performing high-order tests of chemical evolution models at high redshifts, detailed quantitative comparisons ultimately await a full understanding of the evolution of metallicity calibrations with redshift. Based on data obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California, and NASA, and was made possible by the generous financial support of the W. M. Keck Foundation.

  3. Investigations of reactions between pure refractory metals and light gases with the field ion microscope and atom probe

    International Nuclear Information System (INIS)

    Krautz, E.; Haiml, G.

    1989-01-01

    The initial stages of selected reactions of the refractory metals tungsten, niobium and tantalum with hydrogen, oxygen, nitrogen and methane have been studied with the field ion microscope in atomic resolution whereby the composition of single net planes converages and surface zones could absolutely be analyzed with the atom probe by using field desorption under defined conditions at low temperatures. 14 refs., 9 figs. (Author)

  4. 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.

  5. Effective embedded-atom potential for metallic adsorbates on crystalline surfaces

    International Nuclear Information System (INIS)

    Förster, G D; Magnin, Y; Rabilloud, F; Calvo, F

    2014-01-01

    Based on the embedded-atom method (EAM), an analytical effective potential is developed to model the interaction of a metallic adsorbate on a perfect crystalline substrate, which is also metallic. The many-body character of the original EAM potential is preserved in the adsorbate energy and in the alteration of the substrate energy due to the presence of the adsorbate. A mean-field-type version neglecting corrugation of the substrate is first derived based on rigorous integration of individual monolayers, followed by an approximate form for the perturbation of the substrate energy. Lateral corrugation is subsequently included by additional phenomenological terms respecting the symmetry of the substrate, again preserving the many-body nature of the original potential. The effective model contains four parameters to describe uncorrugated substrates and eight extra parameters to describe every order of the Fourier lateral expansion. These parameters were fitted to reproduce the adsorption energy of a sample of random configurations of realistic 2D and 3D clusters deposited on the (1 1 1) fcc surface, for metals for which popular EAM models have been parametrized. As a simple application, the local relaxation of pre-formed icosahedral or truncated octahedral clusters soft-landed and exposing (1 1 1) faces in epitaxy to the substrate has been simulated at 0 and 300 K. The deformation of small clusters to wet the substrate is correctly captured by the effective model. This agreement with the exact potential suggests that the present model should be useful for treating metallic environments in large-scale surface studies, notably in structural optimization or as a template for more general models parametrized from ab initio data. (paper)

  6. Aspherical-atom modeling of coordination compounds by single-crystal X-ray diffraction allows the correct metal atom to be identified.

    Science.gov (United States)

    Dittrich, Birger; Wandtke, Claudia M; Meents, Alke; Pröpper, Kevin; Mondal, Kartik Chandra; Samuel, Prinson P; Amin Sk, Nurul; Singh, Amit Pratap; Roesky, Herbert W; Sidhu, Navdeep

    2015-02-02

    Single-crystal X-ray diffraction (XRD) is often considered the gold standard in analytical chemistry, as it allows element identification as well as determination of atom connectivity and the solid-state structure of completely unknown samples. Element assignment is based on the number of electrons of an atom, so that a distinction of neighboring heavier elements in the periodic table by XRD is often difficult. A computationally efficient procedure for aspherical-atom least-squares refinement of conventional diffraction data of organometallic compounds is proposed. The iterative procedure is conceptually similar to Hirshfeld-atom refinement (Acta Crystallogr. Sect. A- 2008, 64, 383-393; IUCrJ. 2014, 1,61-79), but it relies on tabulated invariom scattering factors (Acta Crystallogr. Sect. B- 2013, 69, 91-104) and the Hansen/Coppens multipole model; disordered structures can be handled as well. Five linear-coordinate 3d metal complexes, for which the wrong element is found if standard independent-atom model scattering factors are relied upon, are studied, and it is shown that only aspherical-atom scattering factors allow a reliable assignment. The influence of anomalous dispersion in identifying the correct element is investigated and discussed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. On the existence of a threshold in the dose-response relationship from the epidemiological data of atomic bomb survivors

    International Nuclear Information System (INIS)

    Matsuura, Tatsuo; Sugahara, Tsutomu

    2002-01-01

    Whether or not there is a threshold dose in the dose-response relationship for cancer incidence due to radiation is one of the most important but controversial issues in radiation protection and nuclear policy making. The epidemiological studies on the Life Span Study (LSS) group of atomic bomb survivors in Hiroshima and Nagasaki, conducted by Radiation Effects Research Foundation (RERF) have been regarded to be most authentic, and they keep the view that there is no evidence to deny the linear non-threshold (LNT) hypotheses. The authors have claimed the necessity of reassessment of exposure doses of survivors, by considering the contribution of chronic dose, which comes from fall-out, induced radioactivity, and early entrance near the center of the city. The authors also have stressed the importance of the cases of if 'not-in-city' survivors, frequently reported to be fatal by the heavy chronic exposure. Recently we have noticed that the appearance of acute radiation symptoms is an important index for estimating total dose. In this paper, based on Obos statistical data (in 1957) for the acute symptoms observed for various category of survivors, we present an estimation of the average chronic dose of survivors, which should be added to the instantaneous dose for the directly exposed groups. By assuming the threshold for the appearance of the acute symptom such as epilation as 0.5 Sv, average chronic dose of 0.32 Sv was estimated for all survivors. Then the present dose-response relationship for cancer incidence should be shifted to the right hand side by this amount, and the value of about 0.32 Sv or more is suggested as the threshold for cancer incidence in low radiation level region

  8. A quasi-stationary numerical model of atomized metal droplets, II: Prediction and assessment

    DEFF Research Database (Denmark)

    Pryds, Nini H.; Hattel, Jesper Henri; Thorborg, Jesper

    1999-01-01

    been illustrated.A comparison between the numerical model and the experimental results shows an excellent agreement and demonstrates the validity of the present model, e.g. the calculated gas temperature which has an important influence on the droplet solidification behaviour as well as the calculated......A new model which extends previous studies and includes the interaction between enveloping gas and an array of droplets has been developed and presented in a previous paper. The model incorporates the probability density function of atomized metallic droplets into the heat transfer equations....... The main thrust of the model is that the gas temperature was not predetermined and calculated empirically but calculated numerically based on heat balance consideration. In this paper, the accuracy of the numerical model and the applicability of the model as a predictive tool have been investigated...

  9. Determination of heavy metals impurities in low and medium atomic weight matrices

    International Nuclear Information System (INIS)

    Paiano, Silvestre; Prado Souza, Rose M.G. do

    1997-01-01

    Heavy materials have a mass attenuation coefficient in the energy interval from 100 to 400 KeV substantially higher than those corresponding to light and medium atomic weight matrices. They also show, in the same energy range, a more pronounced energy variation of this parameter. In a few cases, this property can be used for the determination of the concentration of impurities constituted by heavy metals in a lighter matrix. An Ytterbium gamma-ray source, which has several energy peaks in the considered interval, is used to supply a number of energy pairs from which the density of impurities can be found without the use of reference materials. (author). 1 ref., 4 figs

  10. High frequency measurements of shot noise suppression in atomic-scale metal contacts

    Science.gov (United States)

    Wheeler, Patrick J.; Evans, Kenneth; Russom, Jeffrey; King, Nicholas; Natelson, Douglas

    2009-03-01

    Shot noise provides a means of assessing the number and transmission coefficients of transmitting channels in atomic- and molecular-scale junctions. Previous experiments at low temperatures in metal and semiconductor point contacts have demonstrated the expected suppression of shot noise when junction conductance is near an integer multiple of the conductance quantum, G0≡2e^2/h. Using high frequency techniques, we demonstrate the high speed acquisition of such data at room temperature in mechanical break junctions. In clean Au contacts conductance histograms with clear peaks at G0, 2G0, and 3G0 are acquired within hours, and histograms of simultaneous measurements of the shot noise show clear suppression at those conductance values. We describe the dependence of the noise on bias voltage and analyze the noise vs. conductance histograms in terms of a model that averages over transmission coefficients.

  11. Atomic-layer-deposited WNxCy thin films as diffusion barrier for copper metallization

    Science.gov (United States)

    Kim, Soo-Hyun; Oh, Su Suk; Kim, Ki-Bum; Kang, Dae-Hwan; Li, Wei-Min; Haukka, Suvi; Tuominen, Marko

    2003-06-01

    The properties of WNxCy films deposited by atomic layer deposition (ALD) using WF6, NH3, and triethyl boron as source gases were characterized as a diffusion barrier for copper metallization. It is noted that the as-deposited film shows an extremely low resistivity of about 350 μΩ cm with a film density of 15.37 g/cm3. The film composition measured from Rutherford backscattering spectrometry shows W, C, and N of ˜48, 32, and 20 at. %, respectively. Transmission electron microscopy analyses show that the as-deposited film is composed of face-centered-cubic phase with a lattice parameter similar to both β-WC1-x and β-W2N with an equiaxed microstructure. The barrier property of this ALD-WNxCy film at a nominal thickness of 12 nm deposited between Cu and Si fails only after annealing at 700 °C for 30 min.

  12. Transition metal atoms absorbed on MoS2/h-BN heterostructure: stable geometries, band structures and magnetic properties.

    Science.gov (United States)

    Wu, Yanbing; Huang, Zongyu; Liu, Huating; He, Chaoyu; Xue, Lin; Qi, Xiang; Zhong, Jianxin

    2018-06-15

    We have studied the stable geometries, band structures and magnetic properties of transition-metal (V, Cr, Mn, Fe, Co and Ni) atoms absorbed on MoS2/h-BN heterostructure systems by first-principles calculations. By comparing the adsorption energies, we find that the adsorbed transition metal (TM) atoms prefer to stay on the top of Mo atoms. The results of the band structure without spin-orbit coupling (SOC) interaction indicate that the Cr-absorbed systems behave in a similar manner to metals, and the Co-absorbed system exhibits a half-metallic state. We also deduce that the V-, Mn-, Fe-absorbed systems are semiconductors with 100% spin polarization at the HOMO level. The Ni-absorbed system is a nonmagnetic semiconductor. In contrast, the Co-absorbed system exhibits metallic state, and the bandgap of V-absorbed system decreases slightly according to the SOC calculations. In addition, the magnetic moments of all the six TM atoms absorbed on the MoS2/h-BN heterostructure systems decrease when compared with those of their free-standing states.

  13. Flameless atomic absorption determination of noble metals after extraction by mixture of di-2-ethylhexyldithiophosphoric acid and n-octylaniline

    International Nuclear Information System (INIS)

    Yukhin, Yu.M.; Udalova, T.A.; Tsimbalist, V.G.; AN SSSR, Novosibirsk. Inst. Geologii i Geofiziki)

    1985-01-01

    A possibility of using the mixture of di-2-ethylhexyl dithiophosphoric acid (D2EHDTPA) and p-octylaniline (OA) (extractants of acid and basic character) for extraction atomic absorption determination of noble metals is studied. The mixture of D2EHDTPA with OA is shown to extract noble metals from hydrochloric acid solutions with distribution factors > 10 3 . An extraction atomic absorption method for determination of noble metals in copperbearing materials is suggested. The minimum determined contents of noble metals at the initial sample equal to 100 for gold, silver, platinum, palladium, rhodium and ruthenium make up (g/t) 0.0005, 0.0001, 0.015, 0.005, 0.002 and 0.015 respectively. Relative standard deviation constitutes Ssub(r)<0.2

  14. Efficient atomization of cesium metal in solid helium by low energy (10 $\\mu$J) femtosecond pulses

    OpenAIRE

    Melich, Mathieu; Dupont-Roc, Jacques; Jacquier, Philippe

    2009-01-01

    International audience; Metal atoms in solid and liquid helium-4 have attracted some interest either as a way to keep the atoms in a weakly perturbing matrix, or using them as a probe for the helium host medium. Laser sputtering with nanosecond pulsed lasers is the most often used method for atom production, resulting however in a substantial perturbation of the matrix. We show that a much weaker perturbation can be obtained by using femtosecond laser pulses with energy as low as 10 µJ. As an...

  15. Analysis of trace metals in sodium by flameless atomic absorption spectrophotometry

    International Nuclear Information System (INIS)

    Mahalingam, T.R.; Geetha, R.; Thiruvengadasamy, A.; Mathews, C.K.

    1981-01-01

    The estimation of trace metallic impurities in sodium is normally carried out by distilling off the sodium in vacuuum and analysing the residue by atomic absorption spectrophotometry (AAS). This paper describes the direct determination of the following impurities (viz.) Fe, Co, Ni, Cr, Mn, Ca, and Cu in sodium without going through the distillation step. Here sodium is simply dissolved and the solution is subjected to analysis by AAS using flameless atomisation in a graphite furnace. The method of standard additions is employed. Preliminary experiments were carried out to study the matrix effect of sodium on the atomic absorption of cobalt. It has been found that if pyrolysis is done at 1250 0 C for 20 seconds prior to atomisation, the bulk of the sodium nitrate matrix could be successfully removed. The use of the optimum pyrolysis temperatures for the various elements listed above and the matrix interference on the absorbances of these analytes are discussed in this paper. The precision and accuracy of our analytical procedure is also presented. (orig.)

  16. Graphene oxide/metal nanocrystal multilaminates as the atomic limit for safe and selective hydrogen storage.

    Science.gov (United States)

    Cho, Eun Seon; Ruminski, Anne M; Aloni, Shaul; Liu, Yi-Sheng; Guo, Jinghua; Urban, Jeffrey J

    2016-02-23

    Interest in hydrogen fuel is growing for automotive applications; however, safe, dense, solid-state hydrogen storage remains a formidable scientific challenge. Metal hydrides offer ample storage capacity and do not require cryogens or exceedingly high pressures for operation. However, hydrides have largely been abandoned because of oxidative instability and sluggish kinetics. We report a new, environmentally stable hydrogen storage material constructed of Mg nanocrystals encapsulated by atomically thin and gas-selective reduced graphene oxide (rGO) sheets. This material, protected from oxygen and moisture by the rGO layers, exhibits exceptionally dense hydrogen storage (6.5 wt% and 0.105 kg H2 per litre in the total composite). As rGO is atomically thin, this approach minimizes inactive mass in the composite, while also providing a kinetic enhancement to hydrogen sorption performance. These multilaminates of rGO-Mg are able to deliver exceptionally dense hydrogen storage and provide a material platform for harnessing the attributes of sensitive nanomaterials in demanding environments.

  17. Carbon nanotubes as solid-phase extraction sorbents prior to atomic spectrometric determination of metal species: A review

    Energy Technology Data Exchange (ETDEWEB)

    Herrero Latorre, C., E-mail: carlos.herrero@usc.es [Universidad de Santiago de Compostela, Dpto. Quimica Analitica, Nutricion y Bromatologia, Facultad de Ciencias, Alfonso X el Sabio s/n, 27002 Lugo (Spain); Alvarez Mendez, J.; Barciela Garcia, J.; Garcia Martin, S.; Pena Crecente, R.M. [Universidad de Santiago de Compostela, Dpto. Quimica Analitica, Nutricion y Bromatologia, Facultad de Ciencias, Alfonso X el Sabio s/n, 27002 Lugo (Spain)

    2012-10-24

    Highlights: Black-Right-Pointing-Pointer The use of CNTs as sorbent for metal species in solid phase extraction has been described. Black-Right-Pointing-Pointer Physical and chemical strategies for functionalization of carbon nanotubes have been discussed. Black-Right-Pointing-Pointer Published analytical methods concerning solid phase extraction and atomic spectrometric determination have been reviewed. - Abstract: New materials have significant impact on the development of new methods and instrumentation for chemical analysis. From the discovery of carbon nanotubes in 1991, single and multi-walled carbon nanotubes - due to their high adsorption and desorption capacities - have been employed as sorption substrates in solid-phase extraction for the preconcentration of metal species from diverse matrices. Looking for successive improvements in sensitivity and selectivity, in the past few years, carbon nanotubes have been utilized as sorbents for solid phase extraction in three different ways: like as-grown, oxidized and functionalized nanotubes. In the present paper, an overview of the recent trends in the use of carbon nanotubes for solid phase extraction of metal species in environmental, biological and food samples is presented. The determination procedures involved the adsorption of metals on the nanotube surface, their quantitative desorption and subsequent measurement by means of atomic spectrometric techniques such as flame atomic absorption spectrometry, electrothermal atomic absorption spectrometry or inductively coupled plasma atomic emission spectrometry/mass spectrometry, among others. Synthesis, purification and types of carbon nanotubes, as well as the diverse chemical and physical strategies for their functionalization are described. Based on 140 references, the performance and general properties of the applications of solid phase extraction based on carbon nanotubes for metal species atomic spectrometric determination are discussed.

  18. Carbon nanotubes as solid-phase extraction sorbents prior to atomic spectrometric determination of metal species: A review

    International Nuclear Information System (INIS)

    Herrero Latorre, C.; Álvarez Méndez, J.; Barciela García, J.; García Martín, S.; Peña Crecente, R.M.

    2012-01-01

    Highlights: ► The use of CNTs as sorbent for metal species in solid phase extraction has been described. ► Physical and chemical strategies for functionalization of carbon nanotubes have been discussed. ► Published analytical methods concerning solid phase extraction and atomic spectrometric determination have been reviewed. - Abstract: New materials have significant impact on the development of new methods and instrumentation for chemical analysis. From the discovery of carbon nanotubes in 1991, single and multi-walled carbon nanotubes – due to their high adsorption and desorption capacities – have been employed as sorption substrates in solid-phase extraction for the preconcentration of metal species from diverse matrices. Looking for successive improvements in sensitivity and selectivity, in the past few years, carbon nanotubes have been utilized as sorbents for solid phase extraction in three different ways: like as-grown, oxidized and functionalized nanotubes. In the present paper, an overview of the recent trends in the use of carbon nanotubes for solid phase extraction of metal species in environmental, biological and food samples is presented. The determination procedures involved the adsorption of metals on the nanotube surface, their quantitative desorption and subsequent measurement by means of atomic spectrometric techniques such as flame atomic absorption spectrometry, electrothermal atomic absorption spectrometry or inductively coupled plasma atomic emission spectrometry/mass spectrometry, among others. Synthesis, purification and types of carbon nanotubes, as well as the diverse chemical and physical strategies for their functionalization are described. Based on 140 references, the performance and general properties of the applications of solid phase extraction based on carbon nanotubes for metal species atomic spectrometric determination are discussed.

  19. The Existence of Heavy Metals such as Pb, Cd, Fe, and Cu in Hair Samples from Gas Station Worker at Yogyakarta Special District

    International Nuclear Information System (INIS)

    Supriyanto, C.; Zainul Kamal; Samin

    2002-01-01

    The monitoring of heavy metals existence such as Pb, Cd, Fe, and Cu in hair samples from gas station worker has been carried out with atomic absorption spectrometry method. The initial preparation of sample were done by immersing them in alcohol over night, after they were dried then they were digested using the teflon bomb digester at the temperature at 150 o C for 3 hours. The content of Pb, Cd, Fe, and Cu in were determined with calibration standard curve method. The content of Pb obtained at hair samples in the range of time at 20 years tend to increase. If it was correlated to the worker who has been working, there was no significant different from the worker who has been working for 20 years there was no significant different. While the content of Cu in sample at range time 20 years showed the significant different if it was correlated to the worker who has been working. The validity of method was tested with CRM Human Hair GBW 07601 from IAEA showed that the content of Fe and Cu were in the certified range of CRM. (author)

  20. Reversible mechano-electrochemical writing of metallic nanostructures with the tip of an atomic force microscope

    Directory of Open Access Journals (Sweden)

    Christian Obermair

    2012-12-01

    Full Text Available We recently introduced a method that allows the controlled deposition of nanoscale metallic patterns at defined locations using the tip of an atomic force microscope (AFM as a “mechano-electrochemical pen”, locally activating a passivated substrate surface for site-selective electrochemical deposition. Here, we demonstrate the reversibility of this process and study the long-term stability of the resulting metallic structures. The remarkable stability for more than 1.5 years under ambient air without any observable changes can be attributed to self-passivation. After AFM-activated electrochemical deposition of copper nanostructures on a polycrystalline gold film and subsequent AFM imaging, the copper nanostructures could be dissolved by reversing the electrochemical potential. Subsequent AFM-tip-activated deposition of different copper nanostructures at the same location where the previous structures were deleted, shows that there is no observable memory effect, i.e., no effect of the previous writing process on the subsequent writing process. Thus, the four processes required for reversible information storage, “write”, “read”, “delete” and “re-write”, were successfully demonstrated on the nanometer scale.

  1. Toxic metals distribution in different components of Pakistani and imported cigarettes by electrothermal atomic absorption spectrometer

    International Nuclear Information System (INIS)

    Kazi, T.G.; Jalbani, N.; Arain, M.B.; Jamali, M.K.; Afridi, H.I.; Sarfraz, R.A.; Shah, A.Q.

    2009-01-01

    It was extensively investigated that a significant flux of toxic metals, along with other toxins, reaches the lungs through smoking. In present study toxic metals (TMs) (Al, Cd, Ni and Pb) were determined in different components of Pakistani local branded and imported cigarettes, including filler tobacco (FT), filter (before and after normal smoking by a single volunteer) and ash by electrothermal atomic absorption spectrometer (ETAAS). Microwave-assisted digestion method was employed. The validity and accuracy of methodology were checked by using certified sample of Virginia tobacco leaves (ICHTJ-cta-VTL-2). The percentages (%) of TMs in different components of cigarette were calculated with respect to their total contents in FT of all branded cigarettes before smoking, while smoke concentration has been calculated by subtracting the filter and ash contents from the filler tobacco content of each branded cigarette. The highest percentage (%) of Al was observed in ash of all cigarettes, with range 97.3-99.0%, while in the case of Cd, a reverse behaviour was observed, as a range of 15.0-31.3% of total contents were left in the ash of all branded cigarettes understudy

  2. Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method

    Science.gov (United States)

    Etesami, S. Alireza; Asadi, Ebrahim

    2018-01-01

    Availability of a reliable interatomic potential is one of the major challenges in utilizing molecular dynamics (MD) for simulations of metals at near the melting temperatures and melting point (MP). Here, we propose a novel approach to address this challenge in the concept of modified-embedded-atom (MEAM) interatomic potential; also, we apply the approach on iron, nickel, copper, and aluminum as case studies. We propose adding experimentally available high temperature elastic constants and MP of the element to the list of typical low temperature properties used for the development of MD interatomic potential parameters. We show that the proposed approach results in a reasonable agreement between the MD calculations of melting properties such as latent heat, expansion in melting, liquid structure factor, and solid-liquid interface stiffness and their experimental/computational counterparts. Then, we present the physical properties of mentioned elements near melting temperatures using the new MEAM parameters. We observe that the behavior of elastic constants, heat capacity and thermal linear expansion coefficient at room temperature compared to MP follows an empirical linear relation (α±β × MP) for transition metals. Furthermore, a linear relation between the tetragonal shear modulus and the enthalpy change from room temperature to MP is observed for face-centered cubic materials.

  3. Thermal stability of atomic layer deposited WCxNy electrodes for metal oxide semiconductor devices

    Science.gov (United States)

    Zonensain, Oren; Fadida, Sivan; Fisher, Ilanit; Gao, Juwen; Danek, Michal; Eizenberg, Moshe

    2018-01-01

    This study is a thorough investigation of the chemical, structural, and electrical stability of W based organo-metallic films, grown by atomic layer deposition, for future use as gate electrodes in advanced metal oxide semiconductor structures. In an earlier work, we have shown that high effective work-function (4.7 eV) was produced by nitrogen enriched films (WCxNy) dominated by W-N chemical bonding, and low effective work-function (4.2 eV) was produced by hydrogen plasma resulting in WCx films dominated by W-C chemical bonding. In the current work, we observe, using x-ray diffraction analysis, phase transformation of the tungsten carbide and tungsten nitride phases after 900 °C annealing to the cubic tungsten phase. Nitrogen diffusion is also observed and is analyzed with time-of-flight secondary ion mass spectroscopy. After this 900 °C anneal, WCxNy effective work function tunability is lost and effective work-function values of 4.7-4.8 eV are measured, similar to stable effective work function values measured for PVD TiN up to 900 °C anneal. All the observed changes after annealing are discussed and correlated to the observed change in the effective work function.

  4. Reversible mechano-electrochemical writing of metallic nanostructures with the tip of an atomic force microscope.

    Science.gov (United States)

    Obermair, Christian; Kress, Marina; Wagner, Andreas; Schimmel, Thomas

    2012-01-01

    We recently introduced a method that allows the controlled deposition of nanoscale metallic patterns at defined locations using the tip of an atomic force microscope (AFM) as a "mechano-electrochemical pen", locally activating a passivated substrate surface for site-selective electrochemical deposition. Here, we demonstrate the reversibility of this process and study the long-term stability of the resulting metallic structures. The remarkable stability for more than 1.5 years under ambient air without any observable changes can be attributed to self-passivation. After AFM-activated electrochemical deposition of copper nanostructures on a polycrystalline gold film and subsequent AFM imaging, the copper nanostructures could be dissolved by reversing the electrochemical potential. Subsequent AFM-tip-activated deposition of different copper nanostructures at the same location where the previous structures were deleted, shows that there is no observable memory effect, i.e., no effect of the previous writing process on the subsequent writing process. Thus, the four processes required for reversible information storage, "write", "read", "delete" and "re-write", were successfully demonstrated on the nanometer scale.

  5. Effects of halogens on interactions between a reduced TiO{sub 2} (110) surface and noble metal atoms: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Tada, Kohei, E-mail: k-tada@aist.go.jp [Department of Chemistry, Graduate School of Science, Osaka University, 1-1, Machikaneyama, Toyonaka, Osaka, 560-0043 (Japan); Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31, Midorigaoka, Ikeda, Osaka, 563-8577 (Japan); Koga, Hiroaki [Element Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo Ohara, Nishikyo, Kyoto, 615-8245 (Japan); Hayashi, Akihide; Kondo, Yudai; Kawakami, Takashi; Yamanaka, Shusuke [Department of Chemistry, Graduate School of Science, Osaka University, 1-1, Machikaneyama, Toyonaka, Osaka, 560-0043 (Japan); Okumura, Mitsutaka [Department of Chemistry, Graduate School of Science, Osaka University, 1-1, Machikaneyama, Toyonaka, Osaka, 560-0043 (Japan); Element Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo Ohara, Nishikyo, Kyoto, 615-8245 (Japan)

    2017-07-31

    Highlights: • We investigated the halogen effect on the interactions of noble metals with TiO{sub 2}. • Halogen atoms inhibit electron transfer from TiO{sub 2} to noble metals. • Iodine stabilizes the adsorption of noble metals especially for Ag and Cu. • Electron transfer from the TiO{sub 2} is effective in anchoring Au and Pt atoms. • Covalent interaction with the support is effective in anchoring Ag and Cu atoms. - Abstract: Using DFT calculation, we investigate the effects of halogens on the interactions between rutile TiO{sub 2} (110) and noble metal atoms (Au, Ag, Cu, Pt, and Pd). Fluorine, chlorine, and bromine atoms occupy the oxygen defect sites of TiO{sub 2}, decreasing the stability of noble metal atoms on the surface. This decrease occurs because the halogens inhibit electron transfer from TiO{sub 2} to the noble metal atoms; the electron transfer from reduced TiO{sub 2} to the noble metal atom stabilizes the noble metal atom adsorption. In contrast, iodine strengthens the interactions between TiO{sub 2} and some noble metal atoms, namely Ag and Cu. This stabilization occurs because of the covalent interaction between iodine-doped TiO{sub 2} and the noble metal atom. Therefore, the stabilization is explained well by chemical hardness. This result suggests that iodine-doping of a TiO{sub 2} surface would be an effective method for the preparation of highly stabilized noble metal clusters.

  6. Assembling three-dimensional nanostructures on metal surfaces with a reversible vertical single-atom manipulation: A theoretical modeling

    International Nuclear Information System (INIS)

    Yang Tianxing; Ye Xiang; Huang Lei; Xie Yiqun; Ke Sanhuang

    2012-01-01

    Highlights: ► We simulate the reversible vertical single-atom manipulations on several metal surfaces. ► We propose a method to predict whether a reversible vertical single-atom manipulation can be successful on several metal surfaces. ► A 3-dimensional Ni nanocluster is assembled on the Ni(1 1 1) surface using a Ni trimer-apex tip. - Abstract: We propose a theoretical model to show that pulling up an adatom from an atomic step requires a weaker force than from the flat surfaces of Al(0 0 1), Ni(1 1 1), Pt(1 1 0) and Au(1 1 0). Single adatom in the atomic step can be extracted vertically by a trimer-apex tip while can be released to the flat surface. This reversible vertical manipulation can then be used to fabricate a supported three-dimensional (3D) nanostructure on the Ni(1 1 1) surface. The present modeling can be used to predict whether the reversible vertical single-atom manipulation and thus the assembling of 3D nanostructures can be achieved on a metal surface.

  7. Reactivity of transition metal atoms supported or not on TiO2(110) toward CO and H adsorption

    KAUST Repository

    Helali, Zeineb; Jedidi, Abdesslem; Markovits, Alexis; Minot, Christian; Abderrabba, Manef Ben

    2015-01-01

    Following our strategy to analyze the metal–support interaction, we present periodic DFT calculations for adsorption of metal atoms on a perfect rutile TiO2(110) surface (at low coverage, θ = 1/3) to investigate the interaction of an individual

  8. Influence of a transition metal atom on the geometry and electronic structure of Mg and Mg-H clusters

    International Nuclear Information System (INIS)

    Siretskiy, M.Yu.; Shelyapina, M.G.; Fruchart, D.; Miraglia, S.; Skryabina, N.E.

    2009-01-01

    We report on the study of (MgH 2 ) n + M complexes (M = Ti or Ni) carried out within the framework of the cluster density functional theory (DFT) method. The influence of such transition metal atoms on the cluster geometry and electronic structure is discussed considering the stability of MgH 2 hydride.

  9. Investigation of the atom-atom and structural relaxation in liquid alkali metals by means of the memory function formalism

    International Nuclear Information System (INIS)

    Blagoveshchenskii, N. M.; Novikov, A. G.; Savostin, V. V.

    2011-01-01

    An attempt is made to systematize the data on the relaxation characteristics of liquid alkali metals (Li, Na, and K), which were investigated based on neutron-scattering data with the application of the two-time memory function formalism.

  10. Hybrid compounds of Keggin polyoxotungstate with transition metal ion as the central atom. Synthesis, structure and properties

    Science.gov (United States)

    Li, Xiao-Min; Chen, Ya-Guang; Shi, Tian

    2016-02-01

    The compounds (Hbipy)2[Co(bipy)2(H2O)4]2(CoW12O40)·2bipy·7H2O (1) and [Ni2(Hbipy)2(bipy)(H2O)4(H2W12O40)]·5H2O (2) (bipy = 4,4-bipyridine) were synthesized hydrothermally and characterized by elemental analysis, IR spectroscopy, TG analyses, solid ultraviolet diffuse spectroscopy and single crystal X-ray diffraction method. In 1 the complex ions, [Co(bipy)2(H2O)4]2+, construct a supramolecular layer through π-π stacking interaction. The heteropolyanions with central Co atom and supramolecular layers are linked by hydrogen bonds. In 2 a 2D structure is formed from metatungstate anions and binuclear Ni-bipy complexes through the coordination of metatungstate anions and bipy to Ni ions. Between the layers and bipyridine molecules are the hydrogen bond interactions. The formation of 1 and 2 shows that the solution acidity and metal ions influence greatly the structure of the compounds. Solid ultraviolet diffusion results indicate that the compounds 1 and 2 are potential semiconductor materials. In 1 and 2 there exists a weak antiferromagnetic interaction.

  11. Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries.

    Science.gov (United States)

    Razavi, Razieh; Abrishamifar, Seyyed Milad; Rajaei, Gholamreza Ebrahimzadeh; Kahkha, Mohammad Reza Rezaei; Najafi, Meysam

    2018-02-21

    The applicability of C 44 , B 22 N 22 , Ge 44 , and Al 22 P 22 nanocages, as well as variants of those nanocages with an adsorbed halogen atom, as high-performance anode materials in Li-ion, Na-ion, and K-ion batteries was investigated theoretically via density functional theory. The results obtained indicate that, among the nanocages with no adsorbed halogen atom, Al 22 P 22 would be the best candidate for a novel anode material for use in metal-ion batteries. Calculations also suggest that K-ion batteries which utilize these nanocages as anode materials would give better performance and would yield higher cell voltages than the corresponding Li-ion and Na-ion batteries with nanocage-based anodes. Also, the results for the nanocages with an adsorbed halogen atom imply that employing them as anode materials would lead to higher cell voltages and better metal-ion battery performance than if the nanocages with no adsorbed halogen atom were to be used as anode materials instead. Results further implied that nanocages with an adsorbed F atom would give higher cell voltages and better battery performance than nanocages with an adsorbed Cl or Br atom. We were ultimately able to conclude that a K-ion battery that utilized Al 21 P 22 with an adsorbed F atom as its anode material would afford the best metal-ion battery performance; we therefore propose this as a novel highly efficient metal-ion battery. Graphical abstract The results of a theoretical investigation indicated that Al 22 P 22 is a better candidate for a high-performance anode material in metal-ion batteries than Ge 44 is. Calculations also showed that K-ion batteries with nanocage-based anodes would produce higher cell voltages and perform better than the equivalent Li-ion and Na-ion batteries with nanocage-based anodes, and that anodes based on nanocages with an adsorbed F atom would perform better than anodes based on nanocages with an adsorbed Cl or Br atom.

  12. Three dimensional atom probe study of Ni-base alloy/low alloy steel dissimilar metal weld interfaces

    International Nuclear Information System (INIS)

    Choi, Kyoung Joon; Shin, Sang Hun; Kim, Jong Jin; Jung, Ju Ang; Kim, Ji Hyun

    2012-01-01

    Three dimensional atom probe tomography (3D APT) is applied to characterize the dissimilar metal joint which was welded between the Ni-based alloy, Alloy 690 and the low alloy steel, A533 Gr. B, with Alloy 152 filler metal. While there is some difficulty in preparing the specimen for the analysis, the 3D APT has a truly quantitative analytical capability to characterize nanometer scale particles in metallic materials, thus its application to the microstructural analysis in multicomponent metallic materials provides critical information on the mechanism of nanoscale microstructural evolution. In this study, the procedure for 3D APT specimen preparation was established, and those for dissimilar metal weld interface were prepared near the fusion boundary by a focused ion beam. The result of the analysis in this study showed the precipitation of chromium carbides near the fusion boundary between A533 Gr. B and Alloy 152.

  13. Three dimensional atom probe study of Ni-base alloy/low alloy steel dissimilar metal weld interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Kyoung Joon; Shin, Sang Hun; Kim, Jong Jin; Jung, Ju Ang; Kim, Ji Hyun [Interdisciplinary School of Green Energy, Ulsan National Institute of Science and Technology, Ulsan (Korea, Republic of)

    2012-08-15

    Three dimensional atom probe tomography (3D APT) is applied to characterize the dissimilar metal joint which was welded between the Ni-based alloy, Alloy 690 and the low alloy steel, A533 Gr. B, with Alloy 152 filler metal. While there is some difficulty in preparing the specimen for the analysis, the 3D APT has a truly quantitative analytical capability to characterize nanometer scale particles in metallic materials, thus its application to the microstructural analysis in multicomponent metallic materials provides critical information on the mechanism of nanoscale microstructural evolution. In this study, the procedure for 3D APT specimen preparation was established, and those for dissimilar metal weld interface were prepared near the fusion boundary by a focused ion beam. The result of the analysis in this study showed the precipitation of chromium carbides near the fusion boundary between A533 Gr. B and Alloy 152.

  14. Study of heavy metals in the grass-milk product chain by means of neutron activation and atomic absorption

    Energy Technology Data Exchange (ETDEWEB)

    Bruant, C; Bruant, J P; Neuburger, M; Vassal, L; Disant, C; Bittel, R; Fourcy, A

    1974-12-31

    with the heavy metals Hg, Cu, Zn, Pb, and Cd is studied. The first three metals were determined by neutron activation and tae last two by atomic absorption spectrophotometry. The chemical rature of these metals and their biological effect leads to different results from those obtained for tae principal fission products. As a rule the heavy metal concentrations at harvest are much lower than taat of the foods ingested by lactating cows. The cow plays the role of filter. If the concentration of these elements is considered in mu g/g of fresh material there is a reconcentration of these heavy metals in cream and cheese, probably cornected with their physico-chemical affinity for proteins. (JSR)

  15. Determination of concentration of heavy metals (Pb, Cd, Fe) in animal tissues using atomic absorption spectrometry

    International Nuclear Information System (INIS)

    RAZAFINTSALAMA, V.T.

    2009-01-01

    Heavy metals are classified among the inorganic compounds. The latter type of metal is found in rocks, fertilizers, urban mud but may also originate from the atmospheric pollution. A particular characteristic of heavy metals is their bioaccumulation in the food chain. Therefore, lead and cadmium, which are classified as heavy metals may be easily found in animal products and can lead to food poisoning if their concentrations are higher than the maximum permissible values as requested by international agencies such as the c odex alimentarius . The values are set down and differ according to types of food for human consuption and the trading companies take action accordingly. Therefore, it is necessary to set up a quality control system through analytical laboratory measurements and testings. This study underlies the method of determination of lead, cadmium and iron in animal tissues by atomic absorption spectrometry. The results showed that the method is sensitive and reliable. For each analyte, the Z-score lies between -2 and 2, indicating that the method is working properly. The analytical results showed that: (i) only beef and chicken meats and beef liver contain lead [0,09μg.g - 1; 0,29μg.g - 1]. The limit value of 0,1μg.g - 1 is almost reached in beef and chicken meats, (ii) as far as cadmium is concerned, the five studied samples contain this analyte [0,02μg.g - 1; 0,9μg.g - 1]. Except the chicken liver of which the concentration (0,15μg.g - 1) exceeds the maximum permissible value (0,1μg.g - 1), the others are in conformity with the standards and appropriate to be consumed,(iii) iron is higher in the liver and kidney samples: beef liver 282mg.g - 1, chicken liver 250 mg.g - 1, pork kidney 247mg.g - 1. The study also showed that the calcium concentration in animal tissues is low and they can be classified as poor-calcium food. [fr

  16. Vacancies and atomic processes in intermetallics - From crystals to quasicrystals and bulk metallic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Schaefer, Hans-Eckhardt [Institute of Theoretical and Applied Physics, Stuttgart University, Pfaffenwaldring 57, 70569 Stuttgart (Germany); Baier, Falko [Voith Turbo Comp., Alexanderstr. 2, 89552 Heidenheim (Germany); Mueller, Markus A. [GFT Technologies A. G., Filderhauptstr. 142, 70599 Stuttgart (Germany); Reichle, Klaus J. [Philipp-Matthaeus-Hahn School, Jakob-Beutter-Str. 15, 72336 Balingen (Germany); Reimann, Klaus [NXP Semiconductors, Central Research and Development, High Tech Campus 4, 5656 AE Eindhoven (Netherlands); Rempel, Andrey A. [Institute of Solid State Chemistry, Russian Academy of Sciences, Ul. Pervomaiskaya 91, 620041 Ekaterinburg (Russian Federation); Sato, Kiminori [Tokyo Gakugei University, Nukuikita 4-1-1, Koganei, Tokyo 184-8501 (Japan); Ye, Feng [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, 30 Xue Yuan Road, Beijing 100083 (China); Zhang, Xiangyi [Yanshan University, Qinhuangdao 066004 (China); Sprengel, Wolfgang [Institute of Materials Physics, Graz University of Technology, Petersgasse 16, 8010 Graz (Austria)

    2011-10-15

    A review is given on atomic vacancies in intermetallic compounds. The intermetallic compounds cover crystalline, quasicrystalline, and bulk metallic glass (BMG) structures. Vacancies can be specifically characterized by their positron lifetimes, by the coincident measurement of the Doppler broadening of the two quanta emitted by positron-electron annihilation, or by time-differential dilatometry. By these techniques, high concentrations and low mobilities of thermal vacancies were found in open-structured B2 intermetallics such as FeAl or NiAl, whereas the concentrations of vacancies are low and their mobilities high in close-packed structure as, e.g., L1{sub 2}-Ni{sub 3}Al. The activation volumes of vacancy formation and migration are determined by high-pressure experiments. The favorable sublattice for vacancy formation is found to be the majority sublattice in Fe{sub 61}Al{sub 39} and in MoSi{sub 2}. In the icosahedral quasicrystal Al{sub 70}Pd{sub 21}Mn{sub 9} the thermal vacancy concentration is low, whereas in the BMG Zr{sub 57}Cu{sub 15.4}Ni{sub 12.6}Nb{sub 3}Al{sub 10} thermal vacancies are found in high concentrations with low mobilities. This may determine the basic mechanisms of the glass transition. Making use of the experimentally determined vacancy data, the main features of atomic diffusion studies in crystalline intermetallics, in quasicrystals, and in BMGs can be understood. Manfred Faehnle and his group have substantially contributed to the theoretical understanding of vacancies and diffusion mechanisms in intermetallics. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Electronic and magnetic properties of 1T-HfS{sub 2} by doping transition-metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Xu, E-mail: zhaoxu@htu.cn [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Wang, Tianxing; Wang, Guangtao [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Dai, Xianqi [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Department of Physics, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Xia, Congxin [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Yang, Lin [School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007 (China)

    2016-10-15

    Highlights: • Pristine 1T-HfS{sub 2} is a semiconductor with indirect gaps of 1.250 eV • Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. • Strong p–d hybridization was found between TM 3d orbitals and S 3p orbitals. • V-doped 1T-HfS{sub 2} is ideal for spin injection. - Abstract: We explored the electronic and magnetic properties of 1T-HfS{sub 2} doped by transition metal (TM) atom using the first-principles calculation. We doped the transition metal atoms from the IIIB to VIB groups in nonmagnetic 1T-HfS{sub 2}. Numerical results show that the pristine 1T-HfS{sub 2} is a semiconductor with indirect gaps of 1.250 eV. Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. The polarized charges mainly arise from the localized 3d electrons of the TM atom. The strong p–d hybridization was found between the 3d orbitals of TM and 3p orbitals of S. The substituted 1T-HfS{sub 2} can be a metal, semiconductor or half-metal. Analysis of the band structure and magnetic properties indicates that TM-doped HfS{sub 2} (TM = V, Fe, Cu) are promising systems to explore two-dimensional diluted magnetic semiconductors. The formation energy calculations also indicate that it is energetically favorable and relatively easier to incorporate transition metal atom into the HfS{sub 2} under S-rich experimental conditions. In contrast, V-doped HfS{sub 2} has relatively wide half-metallic gap and low formation energy. So V-doped 1T-HfS{sub 2} is ideal for spin injection, which is important for application in semiconductor spintronics.

  18. Study of absorption spectra for alkali and alkaline earth metal salts in flameless atomic absorption spectrometry using a carbon tube atomizer

    International Nuclear Information System (INIS)

    Yasuda, Seiji; Kakiyama, Hitoo

    1975-01-01

    Absorption spectra of various salts such as alkali metal salts, alkaline earth dichlorides, and ammonium halides were investigated and absorptions of some molecular species produced in the carbon tube were identified. The aqueous solution (20 μl) containing 1.0 mg/ml of each salt was placed in the carbon tube atomizer and heated in a similar manner to usual flameless atomic absorption method. D 2 -lamp was used as a continuous light source and argon gas was employed as an inert sheath gas. The spectra were obtained over the range of wavelength 200 to 350 nm. When alkali halides were feeded, the absorption spectra agreed with those of alkali halide vapors. Therefore, in such cases vapors of the alkali halides were probably produced by the sublimation or vaporization in the atomizer. The spectra of alkali perchlorates were considered to be those of alkali chlorides produced by the pyrolysis of the perchlorates in the atomizer. The absorptions of alkaline earth chlorides below 250 nm were probably due to their gaseous states. Sulfur dioxide was found to be produced by the pyrolysis of alkali sulfates, bisulfates and sulfites in the atomizer, Alkali phosphates and pyrophosphates gave almost identical spectra below 300 nm. Gamma band spectrum of nitrogen monoxide was observed from 200 to 240 nm during ashing at bout 330 0 C for alkali nitrates and nitrites. Ammonia vapor was produced from ammonium halides during drying at about 170 0 C. Although the absorptions of alkali carbonates and hydroxides were almost undetectable, the same spectra as those of alkali halides were observed by the addition of ammonium halides to the solutions of alkali compounds. This shows that alkali halides are produced in the atomizer by the addition of halide ions. (auth.)

  19. Interim Report on Metallic Component Margins Under High Seismic Loads. Survey of Existing Practices and Status of Benchmark Work

    International Nuclear Information System (INIS)

    2015-01-01

    OECD/NEA/CSNI Working Group on Integrity and Ageing of Components and Structures (WGIAGE) has the main mission to advance the current understanding of those aspects relevant to ensuring the integrity of structures, systems and components under design and beyond design loads, to provide guidance in choosing the optimal ways of dealing with challenges to the integrity of operating as well as new nuclear power plants, and to make use of an integrated approach to design, safety and plant life management. The activity (CAPS) of the WGIAGE group, entitled 'Metallic Component Margins under High Seismic Loads (MECOS)', was initially proposed by the metal sub-group of WGIAGE and approved by the CSNI in June 2012 as a Fukushima activity (F-CAPS). The proposal is aimed to assess the consequences of external hazards on plant safety. The main objectives of the MECOS project were to quantify the existing margins in seismic analysis of safety class components for high seismic loads and assess the existing design practices within a benchmark activity. The first phase of MECOS work included a survey on the existing seismic regulations and design analysis methods in the member countries. The survey was conducted by means of a questionnaire and a total of 24 questions were asked. The questionnaire consists of three parts: Seismic Input, Seismic Design Basis, and Beyond Seismic Design Basis. The majority of the respondents use the Standard or Modified Shape Spectrum and only a few countries are using the Uniform Seismic Hazard Spectra (UHS) in their seismic design regulations. All of the respondents have minimum seismic demand in their national or adopted standards. The number of defined and used seismic levels for the design of mechanical components is one or two. Almost all of the respondents are using combined testing and analysis methods for seismic qualification and design. Some countries (e.g. Canada, Finland, USA, France, Japan and UK) have specific requirements for

  20. Study on the application of electrothermal atomization atomic absorption spectrometry for the determination of metallic Cu, Pb, Zn, Cd traces in sea water samples

    International Nuclear Information System (INIS)

    Nguyen Thi Kim Dung; Doan Thanh Son; Tran Thi Ngoc Diep

    2004-01-01

    The trace amount of some heavy metallic elements (Cu, Zn, Pb, Cd) in sea water samples were determined directly (without separation) and quantitatively by using Electro-Thermal Atomization Atomic Absorption Spectrometry (ETA-AAS). The effect of mainly major constituents such as Na, Mg, Ca, K, and the mutual effect of the trace elements, which were present in the matrix on the absorption intensity of each analyzed element was studied. The adding of a certain chemical modification for each trace element was also investigated in order to eliminate the overall effect of the background during the pyrolysis and atomization. The sea water sample after fitrating through a membrane with 0.45 μm-hole size was injected in to the graphite tube via an autosampler (MPE50). The absorption intensity of each element was then measured on the VARIO-6 under the optimum parameters for spectrometer such as: maximum wavelength, current of hollow cathode lamp, and that for graphite furnace such as dry temperature, pyrolysis temperature, atomization temperature, ect. The analytical procedures were set-up and applied for the determination of these above mentioned elements in the synthesized sea water sample and in the real sea water samples with high precision and accuracy. (author)

  1. Effect of pre-existing shear bands on the tensile mechanical properties of a bulk metallic glass

    International Nuclear Information System (INIS)

    Cao, Q.P.; Liu, J.W.; Yang, K.J.; Xu, F.; Yao, Z.Q.; Minkow, A.; Fecht, H.J.; Ivanisenko, J.; Chen, L.Y.; Wang, X.D.; Qu, S.X.; Jiang, J.Z.

    2010-01-01

    Bulk Zr 64.13 Cu 15.75 Ni 10.12 Al 10 metallic glass has been rolled at room temperature in two different directions, and the dependences of microstructure and tensile mechanical property on the degree of deformation and rolling directions have been investigated. No deformation-induced crystallization occurs except for shear bands. Shear band formation in conjugated directions is achieved in the specimen rolled in two directions, while rolling in one direction induces shear band formation only in a single direction. Pre-existing properly spaced soft inhomogeneities can stabilize shear bands and lead to tensile plastic strain, and the efficient intersection of shear bands in conjugated directions results in work-hardening behavior, which is further confirmed by in situ tensile scanning electron microscopic observation. Based on the experimental results obtained in two different specimen geometries and finite element analysis, it is deduced that a normal-stress-modified maximum shear stress criterion rather than a shear plane criterion can describe the conditions for the formation of shear bands in uniaxial tension.

  2. Elastic interactions between hydrogen atoms in metals. II. Elastic interaction energies

    International Nuclear Information System (INIS)

    Shirley, A.I.; Hall, C.K.

    1986-01-01

    The fully harmonic lattice approximation derived in a previous paper is used to calculate the elastic interaction energies in the niobium-hydrogen system. The permanent-direct, permanent-indirect, induced-direct, and induced-indirect forces calculated previously each give rise to a corresponding elastic interaction between hydrogen atoms. The latter three interactions have three- and four-body terms in addition to the usual two-body terms. These quantities are calculated and compared with the corresponding two-body permanent elastic interactions obtained in the harmonic-approximation treatment of Horner and Wagner. The results show that the total induced elastic energy is approximately (1/3) the size of the total permanent elastic energy and opposite to it in sign. The total elastic energy due to three-body interactions is approximately (1/4) the size of the total two-body elastic energy, while the total four-body elastic energy is approximately 5% of the total two-body energy. These additional elastic energies are expected to have a profound effect on the thermodynamic and phase-change behavior of a metal hydride

  3. Electronic and spectroscopic properties of early 3d metal atoms on a graphite surface

    Science.gov (United States)

    Rakotomahevitra, A.; Garreau, G.; Demangeat, C.; Parlebas, J. C.

    1995-07-01

    High-sensitivity magneto-optic Kerr effect experiments failed to detect manifestations of magnetism in epitaxial films of V on Ag(100) substrates. More recently V 3s XPS of freshly evaporated V clusters on graphite exhibited the appearance of a satellite structure which has then been interpreted by the effect of surface magnetic moments on V. It is the absence of unambiguous results on the electronic properties of early 3d supported metals that prompts us to examine the problem. Our purpose is twofold. In a first part, after a total energy calculation within a tight-binding method which yields the equilibrium position of a given adatom, we use the Hartree-Fock approximation to find out a possible magnetic solution of V (or Cr) upon graphite for a reasonable value of the exchange integral Jdd. In a second part the informations given by the density of states of the graphite surface as well as the additional states of the adsorbed atom are taken into account through a generalised impurity Anderson Hamiltonian which incorporates the various Coulomb and exchange interactions necessary to analyse the 3s XPS results.

  4. A first-principles study of light non-metallic atom substituted blue phosphorene

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Minglei [School of Mechanical Engineering, Southeast University, Nanjing 211189, Jiangsu (China); Tang, Wencheng, E-mail: 101000185@seu.edu.cn [School of Mechanical Engineering, Southeast University, Nanjing 211189, Jiangsu (China); Ren, Qingqiang [State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, Hunan (China); Wang, Sa-ke [Department of Physics, Southeast University, Nanjing 210096, Jiangsu (China); Yu, Jin [School of Materials Science and Engineering, Southeast University, Nanjing 211189, Jiangsu (China); Jiangsu Key Laboratory of Advanced Metallic Materials, Southeast University, Nanjing 211189, Jiangsu (China); Du, Yanhui [School of Mechanical Engineering, Southeast University, Nanjing 211189, Jiangsu (China)

    2015-11-30

    Graphical abstract: - Highlights: • All the impurities are covalently bonded to blue phosphorene (with a single vacancy). • All the substituted systems are semiconductors. • B-substituted system exhibits direct bandgap semiconductor behavior. • The band gaps with spin polarization are found in C and O-substituted systems. • Our works can paves a new route at nanoscale for novel functionalities of optical and spintronics devices. - Abstract: First-principles calculations are implemented to study the geometric, electronic and magnetic properties of light non-metallic atom (B, C, N, O and F) substituted blue phosphorene. All the substituted systems are highly stable. The B-substituted system is a direct bandgap semiconductor with a bandgap size about 1.5 eV. The C, O-substituted systems are promising systems to explore two-dimensional diluted magnetic semiconductors. Magnetism is observed for C and O substitution, while for the other impurities no magnetic moment is detected. Our works paves a new route at nanoscale for novel functionalities of optical and spintronics devices.

  5. Determination of some metal ions in various meat and baby food samples by atomic spectrometry.

    Science.gov (United States)

    Daşbaşı, Teslima; Saçmacı, Şerife; Ülgen, Ahmet; Kartal, Şenol

    2016-04-15

    In this paper, we report a simple and rapid solid phase extraction system for the separation/preconcentration and determination of Cd(II), Co(II), Cu(II), Fe(III), Cr(III), Pb(II), and Zn(II) ions by flame atomic absorption spectrometry (FAAS). This method is based upon the retention of metal ions on a column packed with poly[N-(3-methyl-1H-indole-1-yl)]-2-methacrylamide-co-2-acrylamido-2-methyl-1-propane sulphonic acid-co divinylbenzene] (MMAD) resin as a solid-phase extraction (SPE) sorbent at pH 8. At the optimized conditions, the limits of detection (3 s/b) between 0.12 and 1.6 μg L(-1), preconcentration factor of 100, and the relative standard deviation of ⩽1.8% were achieved (n=10). The accuracy of the method was verified by analyzing certified reference materials (CRMs) and performing recovery experiments. The developed method was successfully applied to the various natural water, meat products and baby food samples. The recoveries of analyte ions were found in added real samples and CRMs from 95% to 102%. Copyright © 2015 Elsevier Ltd. All rights reserved.

  6. Atomic-layer-deposited WNxCy thin films as diffusion barrier for copper metallization

    International Nuclear Information System (INIS)

    Kim, Soo-Hyun; Oh, Su Suk; Kim, Ki-Bum; Kang, Dae-Hwan; Li, Wei-Min; Haukka, Suvi; Tuominen, Marko

    2003-01-01

    The properties of WN x C y films deposited by atomic layer deposition (ALD) using WF 6 , NH 3 , and triethyl boron as source gases were characterized as a diffusion barrier for copper metallization. It is noted that the as-deposited film shows an extremely low resistivity of about 350 μΩ cm with a film density of 15.37 g/cm 3 . The film composition measured from Rutherford backscattering spectrometry shows W, C, and N of ∼48, 32, and 20 at. %, respectively. Transmission electron microscopy analyses show that the as-deposited film is composed of face-centered-cubic phase with a lattice parameter similar to both β-WC 1-x and β-W 2 N with an equiaxed microstructure. The barrier property of this ALD-WN x C y film at a nominal thickness of 12 nm deposited between Cu and Si fails only after annealing at 700 deg. C for 30 min

  7. Polymerization of a divalent/tetravalent metal-storing atom-mimicking dendrimer

    OpenAIRE

    Albrecht, Ken; Hirabayashi, Yuki; Otake, Masaya; Mendori, Shin; Tobari, Yuta; Azuma, Yasuo; Majima, Yutaka; Yamamoto, Kimihisa

    2016-01-01

    The phenylazomethine dendrimer (DPA) has a layer-by-layer electron density gradient that is an analog of the Bohr atom (atom mimicry). In combination with electron pair mimicry, the polymerization of this atom-mimicking dendrimer was achieved. The valency of the mimicked atom was controlled by changing the chemical structure of the dendrimer. By mimicking a divalent atom, a one-dimensional (1D) polymer was obtained, and by using a planar tetravalent atom mimic, a 2D polymer was obtained. Thes...

  8. 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

  9. Ground state of the polar alkali-metal-atom-strontium molecules: Potential energy curve and permanent dipole moment

    International Nuclear Information System (INIS)

    Guerout, R.; Aymar, M.; Dulieu, O.

    2010-01-01

    In this study, we investigate the structure of the polar alkali-metal-atom-strontium diatomic molecules as possible candidates for the realization of samples of ultracold polar molecular species not yet investigated experimentally. Using a quantum chemistry approach based on effective core potentials and core polarization potentials, we model these systems as effective three-valence-electron systems, allowing for calculation of electronic properties with full configuration interaction. The potential curve and the permanent dipole moment of the 2 Σ + ground state are determined as functions of the internuclear distance for LiSr, NaSr, KSr, RbSr, and CsSr molecules. These molecules are found to exhibit a significant permanent dipole moment, though smaller than those of the alkali-metal-atom-Rb molecules.

  10. From Single Atoms to Nanoparticles: Autocatalysis and Metal Aggregation in Atomic Layer Deposition of Pt on TiO2 Nanopowder.

    Science.gov (United States)

    Grillo, Fabio; Van Bui, Hao; La Zara, Damiano; Aarnink, Antonius A I; Kovalgin, Alexey Y; Kooyman, Patricia; Kreutzer, Michiel T; van Ommen, Jan Rudolf

    2018-05-10

    A fundamental understanding of the interplay between ligand-removal kinetics and metal aggregation during the formation of platinum nanoparticles (NPs) in atomic layer deposition of Pt on TiO 2 nanopowder using trimethyl(methylcyclo-pentadienyl)platinum(IV) as the precursor and O 2 as the coreactant is presented. The growth follows a pathway from single atoms to NPs as a function of the oxygen exposure (P O2 × time). The growth kinetics is modeled by accounting for the autocatalytic combustion of the precursor ligands via a variant of the Finke-Watzky two-step model. Even at relatively high oxygen exposures ( 120 mbar s. The deposition of more Pt leads to the formation of NPs that can be as large as 6 nm. Crucially, high P O2 (≥5 mbar) hinders metal aggregation, thus leading to narrow particle size distributions. The results show that ALD of Pt NPs is reproducible across small and large surface areas if the precursor ligands are removed at high P O2 . © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Trace metal characterization and speciation in geothermal effluent by multiple scanning anodic stripping voltammetry and atomic absorption analysis

    Energy Technology Data Exchange (ETDEWEB)

    Kowalski, B.R.

    1979-05-25

    Recent studies have shown geothermal power plants to have a significant environmental impact on the ground water of the area. The heavy metals arsenic and mercury are special problems, as both are concentrated by flora and fauna exposed to the effluent waters. Because the toxicity of these and other metallic pollutants present in geothermal effluent depends on the chemical form, or speciation, of the particular metal, any serious study of the environmental impact of a geothermal development should include studies of trace metal speciation, in addition to trace metal concentration. This proposal details a method for determining metal speciation in dilute waters. The method is based on ion-exchange and backed by atomic absorption spectrometry and multiple scanning anodic stripping voltammetry. Special laboratory studies will be performed on mercury, arsenic and selenium speciation in synthetic geothermal water. The method will be applied to three known geothermal areas in Washington and Oregon, with emphasis on the speciation of mercury, arsenic and selenium in these waters. The computer controlled electrochemical instrumentation was built and tested. Using this instrumentation, a new experimental procedure was developed to determine the chemical form (speciation) of metal ions in very dilute solutions (ng/ml). This method was tested on model systems including Pb, Cd, and As with C1/sup -/, CO/sub 3//sup 2 -/ and glycine ligands. Finally, the speciation of lead in a geothermal water was examined and the PbC1/sup +/ complex was observed and quantified.

  12. Magnetic engineering in InSe/black-phosphorus heterostructure by transition-metal-atom Sc-Zn doping in the van der Waals gap

    Science.gov (United States)

    Ding, Yi-min; Shi, Jun-jie; Zhang, Min; Zhu, Yao-hui; Wu, Meng; Wang, Hui; Cen, Yu-lang; Guo, Wen-hui; Pan, Shu-hang

    2018-07-01

    Within the framework of the spin-polarized density-functional theory, we have studied the electronic and magnetic properties of InSe/black-phosphorus (BP) heterostructure doped with 3d transition-metal (TM) atoms from Sc to Zn. The calculated binding energies show that TM-atom doping in the van der Waals (vdW) gap of InSe/BP heterostructure is energetically favorable. Our results indicate that magnetic moments are induced in the Sc-, Ti-, V-, Cr-, Mn- and Co-doped InSe/BP heterostructures due to the existence of non-bonding 3d electrons. The Ni-, Cu- and Zn-doped InSe/BP heterostructures still show nonmagnetic semiconductor characteristics. Furthermore, in the Fe-doped InSe/BP heterostructure, the half-metal property is found and a high spin polarization of 100% at the Fermi level is achieved. The Cr-doped InSe/BP has the largest magnetic moment of 4.9 μB. The Sc-, Ti-, V-, Cr- and Mn-doped InSe/BP heterostructures exhibit antiferromagnetic ground state. Moreover, the Fe- and Co-doped systems display a weak ferromagnetic and paramagnetic coupling, respectively. Our studies demonstrate that the TM doping in the vdW gap of InSe/BP heterostructure is an effective way to modify its electronic and magnetic properties.

  13. First-principles dynamics treatment of light emission in collisions between alkali-metal atom and noble-gas atom collisions at 10keV

    Science.gov (United States)

    Pacheco, Alexander B.; Reyes, Andrés; Micha, David A.

    2006-12-01

    Collision-induced light emission during the interaction of an alkali-metal atom and a noble-gas atom is treated within a first-principles, or direct, dynamics approach that calculates a time-dependent electric dipole for the whole system, and spectral emission cross sections from its Fourier transform. These cross sections are very sensitive to excited diatomic potentials and a source of information on their shape. The coupling between electronic transitions and nuclear motions is treated with atomic pseudopotentials and an electronic density matrix coupled to trajectories for the nuclei. A recently implemented pseudopotential parametrization scheme is used here for the ground and excited states of the LiHe system, and to calculate state-to-state dipole moments. To verify the accuracy of our new parameters, we recalculate the integral cross sections for the LiHe system in the keV energy regime and obtain agreement with other results from theory and experiment. We further present results for the emission spectrum from 10keV Li(2s)+He collisions, and compare them to experimental values available in the region of light emitted at 300-900nm .

  14. Coloration of metallic and/or ceramic surfaces obtained by atomic layer deposited nano-coatings

    International Nuclear Information System (INIS)

    Guzman, L.; Vettoruzzo, F.; Laidani, N.

    2016-01-01

    By depositing single layer coatings by means of physical vapor techniques, tailoring of their coloration is generally complex because a given color can be obtained only by very high composition control. Physical vapor deposition (PVD) processes are expensive and cannot be easily used for obtaining conformal coating on three-dimensional objects. Moreover PVD coatings exhibit intrinsic defects (columnar structures, pores) that affect their functional properties and applications such as barrier layers. Atomic layer deposition (ALD) technology delivers conformal coatings on different materials with very low defectiveness. A straightforward coloration can be obtained by a combination of two types of layers with different refraction index, deposited to high thickness precision. Computer simulation studies were performed to design the thickness and architecture of multilayer structures, to a total thickness of approximately 100 nm, suitable to modify the typical coloration of some materials, without altering their other physical and chemical properties. The most promising nano-layered structures were then deposited by ALD and tested with regard to their optical properties. Their total thicknesses were specified in such a way to be technically feasible and compatible with future industrial production. The materials employed in this study to build the optical coatings, are two oxides (Al_2O_3, TiO_2) deposited at 120 °C and two nitrides (AlN, TiN), which need a deposition temperature of 400 °C. The possibility of using such modern deposition technology for esthetic and decorative purposes, while maintaining the functional properties, opens perspectives of industrial applications. - Highlights: • Computer simulation is done to design multilayers made of Al_2O_3, TiO_2, AlN, and TiN. • Total thickness (< 120 nm) is specified to be compatible with industrial production. • The most promising nano-layered structures are then produced and optically tested. • An

  15. Collision cross sections and equilibrium fractions of ions and atoms in metal vapor targets. Project progress report, June 1, 1979-May 31, 1980

    International Nuclear Information System (INIS)

    Morgan, T.J.

    1980-01-01

    The objective of this program is to measure atomic collision cross sections and equilibrium fractions of ions and atoms in metal vapor targets. The goal is to obtain experimental information on atomic collision processes relevant to the Magnetic Fusion Energy Program. In particular, in connection with the development of double charge exchange D - ion sources, we are measuring D - formation cross sections in alkaline-earth metal vapor targets. During the period covered in this report we have measured electron transfer cross sections for 3-40 keV D + ions and D 0 atoms in collision with calcium vapor

  16. Adsorption of 3d transition metal atoms on graphene-like gallium nitride monolayer: A first-principles study

    Science.gov (United States)

    Chen, Guo-Xiang; Li, Han-Fei; Yang, Xu; Wen, Jun-Qing; Pang, Qing; Zhang, Jian-Min

    2018-03-01

    We study the structural, electronic and magnetic properties of 3d transition metal (TM) atoms (Cr, Mn, Fe, Co, Ni and Cu) adsorbed GaN monolayer (GaN-ML) using first-principles calculations. The results show that, for 6 different TM adatoms, the most stable adsorption sites are the same. The adsorption of TM atoms results in significant lattice distortions. A covalent chemical bonding character between TM adatom and GaN-ML is found in TM adsorbed systems. Except for Ni adsorbed system, all TM adsorbed systems show spin polarization implying that the adsorption of TM induces magnetization. The magnetic moments of the adsorbed systems are concentrated on the TM adatoms and the nearest-neighbor N atoms of the adsorption site contributed slightly. Our analysis shows that the GaN-ML properties can be effectively modulated by TM adsorption, and exhibit various electronic and magnetic properties, such as magnetic metals (Fe adsorption), half-metal (Co adsorption), and spin gapless semiconductor (Cu adsorption). These present properties of TM adsorbed GaN-ML may be of value in electronics and spintronics applications.

  17. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

    International Nuclear Information System (INIS)

    Hay, P.J.; Wadt, W.R.

    1985-01-01

    Ab initio effective core potentials (ECP's) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the second and third transition series relative ECP's have been generated which also incorporate the mass--velocity and Darwin relativistic effects into the potential. The ab initio ECP's should facilitate valence electron calculations on molecules containing transition-metal atoms with accuracies approaching all-electron calculations at a fraction of the computational cost. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3d,4s,4p), (4d,5s,5p), and (5d,6s,6p) orbitals of the first, second, and third transition series atoms, respectively. All-electron and valence-electron atomic excitation energies are also compared for the low-lying states of Sc--Hg, and the valence-electron calculations are found to reproduce the all-electron excitation energies (typically within a few tenths of an eV)

  18. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS2

    Directory of Open Access Journals (Sweden)

    X. D. Li

    2015-05-01

    Full Text Available Single adsorption of different atoms on pristine two-dimensional monolayer MoS2 have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS2. Additionally, local or long-range magnetic moments of two-dimensional MoS2 sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS2 monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.

  19. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Li, X. D.; Fang, Y. M.; Wu, S. Q., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn [Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China); Zhu, Z. Z., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn [Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China); Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005 (China)

    2015-05-15

    Single adsorption of different atoms on pristine two-dimensional monolayer MoS{sub 2} have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS{sub 2}. Additionally, local or long-range magnetic moments of two-dimensional MoS{sub 2} sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS{sub 2} monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.

  20. Understanding Atom Probe Tomography of Oxide-Supported Metal Nanoparticles by Correlation with Atomic-Resolution Electron Microscopy and Field Evaporation Simulation.

    Science.gov (United States)

    Devaraj, Arun; Colby, Robert; Vurpillot, François; Thevuthasan, Suntharampillai

    2014-04-17

    Oxide-supported metal nanoparticles are widely used in heterogeneous catalysis. The increasingly detailed design of such catalysts necessitates three-dimensional characterization with high spatial resolution and elemental selectivity. Laser-assisted atom probe tomography (APT) is uniquely suited to the task but faces challenges with the evaporation of metal/insulator systems. Correlation of APT with aberration-corrected scanning transmission electron microscopy (STEM), for Au nanoparticles embedded in MgO, reveals preferential evaporation of the MgO and an inaccurate assessment of nanoparticle composition. Finite element field evaporation modeling is used to illustrate the evolution of the evaporation front. Nanoparticle composition is most accurately predicted when the MgO is treated as having a locally variable evaporation field, indicating the importance of considering laser-oxide interactions and the evaporation of various molecular oxide ions. These results demonstrate the viability of APT for analysis of oxide-supported metal nanoparticles, highlighting the need for developing a theoretical framework for the evaporation of heterogeneous materials.

  1. Charge transfer rates for xenon Rydberg atoms at metal and semiconductor surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Dunning, F.B. [Department of Physics and Astronomy, Rice University, MS 61, 6100 Main Street, Houston, TX 77005-1892 (United States)]. E-mail: fbd@rice.edu; Wethekam, S. [Institut fuer Physik der Humboldt-Universitaet zu Berlin, Newtonstr. 15, D-12489 Berlin (Germany); Dunham, H.R. [Department of Physics and Astronomy, Rice University, MS 61, 6100 Main Street, Houston, TX 77005-1892 (United States); Lancaster, J.C. [Department of Physics and Astronomy, Rice University, MS 61, 6100 Main Street, Houston, TX 77005-1892 (United States)

    2007-05-15

    Recent progress in the study of charge exchange between xenon Rydberg atoms and surfaces is reviewed. Experiments using Au(1 1 1) surfaces show that under appropriate conditions each incident atom can be detected as an ion. The ionization dynamics, however, are strongly influenced by the perturbations in the energies and structure of the atomic states that occur as the ion collection field is applied and as the atom approaches the surface. These lead to avoided crossings between different atomic levels causing the atom to successively assume the character of a number of different states and lose much of its initial identity. The effects of this mixing are discussed. Efficient surface ionization is also observed at Si(1 0 0) surfaces although the ion signal is influenced by stray fields present at the surface.

  2. MD simulation of atomic displacements in metals and metallic bilayers under low energy ion bombardment at 300 K

    International Nuclear Information System (INIS)

    Kornich, G.V.; Betz, G.; Bazhin, A.I.

    1999-01-01

    MD simulations of 100 eV Ar ion bombardment of (1 0 0) Ni and Al as well as Al/Ni bilayer crystals at 300 K have been performed and compared to previous calculations at 0 K. The Al/Ni bilayer crystal consisted of one Al layer on a (1 0 0) Ni substrate. Sputtering yields for Ni and Al/Ni show no temperature dependence, while for Al a pronounced increase with temperature was observed. The contributions of different mechanisms to the production of surface and bulk defects are discussed. The mean square displacement (MSD) of atoms is in all cases larger at 300 K as compared to 0 K. The larger MSD at 300 K is mainly due to an increase in lateral (perpendicular to the ion beam) motion of displaced atoms. Similar the number of atomic jumps, in which an atom leaves its original Wigner-Seitz cell, increases in all cases with temperature. For the pure elements the production of bulk vacancies and interstitials decreases with temperature, but the number of surface vacancies and ad-atoms increases with temperature. For the bilayer system practically no temperature dependence for defects was observed

  3. Tuning the electronic structure and transport properties of graphene by noncovalent functionalization: effects of organic donor, acceptor and metal atoms

    International Nuclear Information System (INIS)

    Zhang Yonghui; Zhou Kaige; Xie Kefeng; Zeng Jing; Zhang Haoli; Peng Yong

    2010-01-01

    Using density functional theory and nonequilibrium Green's function (NEGF) formalism, we have theoretically investigated the binding of organic donor, acceptor and metal atoms on graphene sheets, and revealed the effects of the different noncovalent functionalizations on the electronic structure and transport properties of graphene. The adsorptions of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and tetrathiafulvalene (TTF) induce hybridization between the molecular levels and the graphene valence bands, and transform the zero-gap semiconducting graphene into a metallic graphene. However, the current versus voltage (I-V) simulation indicates that the noncovalent modifications by organic molecules are not sufficient to significantly alter the transport property of the graphene for sensing applications. We found that the molecule/graphene interaction could be dramatically enhanced by introducing metal atoms to construct molecule/metal/graphene sandwich structures. A chemical sensor based on iron modified graphene shows a sensitivity two orders of magnitude higher than that of pristine graphene. The results of this work could help to design novel graphene-based sensing or switching devices.

  4. Role of Self-Interstitial Atoms on the High Temperature Properties of Metals

    International Nuclear Information System (INIS)

    Nordlund, K.; Averback, R.S.

    1998-01-01

    Equilibrium concentrations of self-interstitial atoms and divacancies have been determined in Cu by molecular dynamics computer simulations using embedded atom potentials. Near the melting temperature these concentrations are both ∼10 -6 . Owing to the higher mobility of the interstitial atoms, however, they contribute more to diffusion. In perfect, or pulse-heated crystals, spontaneous Frenkel pair production results in even higher interstitial concentrations. copyright 1998 The American Physical Society

  5. Symmetry-forbidden intervalley scattering by atomic defects in monolayer transition-metal dichalcogenides

    DEFF Research Database (Denmark)

    Kaasbjerg, Kristen; Martiny, Johannes H. J.; Low, Tony

    2017-01-01

    protectionmechanism against intervalley scattering in monolayer TMDs. The predicteddefectdependent selection rules for intervalley scattering can be verified viaFourier transform scanning tunneling spectroscopy (FT-STS), and provide aunique identification of, e.g., atomic vacancy defects (M vs X). Our findingsare......Intervalley scattering by atomic defects in monolayer transition metaldichalcogenides (TDMs; MX2) presents a serious obstacle for applicationsexploiting their unique valley-contrasting properties. Here, we show that thesymmetry of the atomic defects can give rise to an unconventional...

  6. Visible Light-Induced Metal Free Surface Initiated Atom Transfer Radical Polymerization of Methyl Methacrylate on SBA-15

    Directory of Open Access Journals (Sweden)

    Liang Ma

    2017-02-01

    Full Text Available Surface-initiated atom transfer radical polymerization (SI-ATRP is one of the most versatile techniques to modify the surface properties of materials. Recent developed metal-free SI-ATRP makes such techniques more widely applicable. Herein photo-induced metal-free SI-ATRP of methacrylates, such as methyl methacrylate, N-isopropanyl acrylamide, and N,N-dimethylaminoethyl methacrylate, on the surface of SBA-15 was reported to fabricate organic-inorganic hybrid materials. A SBA-15-based polymeric composite with an adjustable graft ratio was obtained. The structure evolution during the SI-ATRP modification of SBA-15 was monitored and verified by FT-IR, XPS, TGA, BET, and TEM. The obtained polymeric composite showed enhanced adsorption ability for the model compound toluene in aqueous conditions. This procedure provides a low-cost, readily available, and easy modification method to synthesize polymeric composites without the contamination of metal.

  7. Magnetic properties of Mg12O12 nanocage doped with transition metal atoms (Mn, Fe, Co and Ni): DFT study

    Science.gov (United States)

    Javan, Masoud Bezi

    2015-07-01

    Binding energy of the Mg12O12 nanocage doped with transition metals (TM=Mn, Fe, Co and Ni) in endohedrally, exohedrally and substitutionally forms were studied using density functional theory with the generalized gradient approximation exchange-correlation functional along 6 different paths inside and outside of the Mg12O12 nanocage. The most stable structures were determined with full geometry optimization near the minimum of the binding energy curves of all the examined paths inside and outside of the Mg12O12 nanocage. The results reveal that for all stable structures, the Ni atom has a larger binding energy than the other TM atoms. It is also found that for all complexes additional peaks contributed by TM-3d, 4s and 4p states appear in the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap of the host MgO cluster. The mid-gap states are mainly due to the hybridization between TM-3d, 4s and 4p orbitals and the cage π orbitals. The magnetic moment of the endohedrally doped TM atoms in the Mg12O12 are preserved to some extent due to the interaction between the TM and Mg12O12 nanocage, in contrast to the completely quenched magnetic moment of the Fe and Ni atoms in the Mg11(TM)O12 complexes. Furthermore, charge population analysis shows that charge transfer occurs from TM atom to the cage for endohedrally and substitutionally doping.

  8. Atomic structure of shear bands in Cu64Zr36 metallic glasses studied by molecular dynamics simulations

    International Nuclear Information System (INIS)

    Feng, Shidong; Qi, Li; Wang, Limin; Pan, Shaopeng; Ma, Mingzhen; Zhang, Xinyu; Li, Gong; Liu, Riping

    2015-01-01

    Graphical abstract: Figure shows that atoms in the shear band (SB) moved desultorily compared with those in the matrix. These atoms seriously interacted with each other similar to the grain boundary in crystalline materials. Figuratively, if these atoms wanted to “pass” the shear band, they should arrange their irritations. However, stress concentrations and high energy were observed in SB, which resulted in instability in the deformation process and finally led to a disastrously brittle fracture. - Abstract: Molecular dynamics simulations on the atomic structure of shear bands (SBs) in Cu 64 Zr 36 metallic glasses are presented. Results show that the atoms in the SB move desultorily, in contrast to those in the matrix. The saturated degree of bonded pairs considering the “liquid-like” character of SB quantitatively provides important details in extending earlier studies on SBs. Zr-centered 〈0, 2, 8, 5〉 clusters exhibit strong spatial correlations and tendency to connect with each other in short-range order. The 〈0, 2, 8, 5〉 cluster-type medium-range order is the main feature inside the SB relative to the matrix. The fractal results demonstrate the planar-like fashion of the 〈0, 2, 8, 5〉 network in SB, forming an interpenetrating solid-like backbone. Such heterogeneous structure provides a fundamental structural perspective of mechanical instability in SB

  9. Metals on graphene and carbon nanotube surfaces: From mobile atoms to atomtronics to bulk metals to clusters and catalysts

    KAUST Repository

    Sarkar, Santanu C.; Moser, Matthew L.; Tian, Xiaojuan; Zhang, Xixiang; Al-Hadeethi, Yas Fadel; Haddon, Robert C.

    2014-01-01

    , and the next generation energy devices. We touch on chemical vapor deposition (CVD) graphene grown on metals, the reactivity of its surface, and its use as a template for asymmetric graphene functionalization chemistry (ultrathin Janus discs). We highlight some

  10. Studying nearest neighbor correlations by atom probe tomography (APT) in metallic glasses as exemplified for Fe40Ni40B20 glassy ribbons

    KAUST Repository

    Shariq, Ahmed; Al-Kassab, Talaat; Kirchheim, Reiner

    2012-01-01

    resolution of the analytical technique. However, fitting Gaussian distributions to the distribution of atomic distances yields average distances with statistical uncertainties of 2 to 3 hundredth of an Angstrom. Fe 40Ni40B20 metallic glass ribbons

  11. Use of electrothermal atomization for determining metallic impurities in nuclearly pure uranium compounds

    International Nuclear Information System (INIS)

    Franco, M.B.

    1986-01-01

    Atomic absorption spectrometry with electrothermal atomization was used for the determination of Al, Cd, Cr, Fe, Mn, Mo and Ni as impurities in uranium oxide samples. The determinations were performed in solubilized samples both with and without uranium separation as well as in solid samples. (Author) [pt

  12. Use of electrothermal atomization for determining metallic impurities in nuclearly pure uranium compounds

    International Nuclear Information System (INIS)

    Franco, M.B.

    1985-01-01

    Atomic absorption spectrometry with electrothermal atomization was used for the determination of Al, Cd, Cr, Fe, Mn, Mo and Ni as impurities in uranium oxide samples. The determinations were performed in solubilized samples both with and without uranium separation as well as in solid samples. (Author) [pt

  13. Silica gel modified with N-(3-propyl)-O-phenylenediamine: functionalization, metal sorption equilibrium studies and application to metal enrichment prior to determination by flame atomic absorption spectrometry.

    Science.gov (United States)

    Akl, Magda Ali Abd-elAziz; Kenawy, Ibraheim Mohamed; Lasheen, Rabab Ramadan

    2005-08-01

    The use of the chemically modified silica gel N-(3-propyl)-O-phenylenediamine (SiG-NPPDA) adsorbent, for the preconcentration and separation of trace heavy metals, was described. SiG-NPPDA sorbs quantitatively (90-100% recovery) trace amounts of nine heavy metals, viz., Cd(II), Zn(II), Fe(III), Cu(II), Pb(II), Mn(II), Cr(III), Co(II) and Ni(II) at pH 7-8. The sorption capacity varies from 350 to 450 micromol g(-1). Desorption was found to be quantitative with 1-2 M HNO3 or 0.05 M Na2EDTA. The distribution coefficient, Kd and the percentage concentration of the investigated metal ions on the adsorbent at equilibrium, C(M,eqm)% (Recovery, R%), were studied as a function of experimental parameters. The logarithmic values of the distribution coefficient, log Kd, ranges between 4.0 and 6.4. Some foreign ions caused little interference in the preconcentration and determination of the investigated nine metals by flame atomic absorption spectrometry (AAS). The adsorbent and its formed metal chelates were characterized by IR (absorbance and/or reflectance), potentiometric titrations and thermogravimetric analysis (TGA and DTG). The mode of chelation between the SiG-NPPDA adsorbent and the investigated metal ions is proposed to be due to the reaction of the investigated metal ions with the two nitrogen atoms of the SiG-NPPDA adsorbent. The present adsorbent coupled with flame AAS has been used to enrich and determine the nine metal ions in natural aqueous systems and in certified reference materials (RSD < or = 5%). The copper, iron, manganese and zinc present in some pharmaceutical vitamin samples were also preconcentrated on SiG-NPPDA adsorbent and determined by flame AAS (RSD < or = 4.2%). Nanogram concentrations (0.07-0.14 ng ml(-1)) of Cd(II), Zn(II), Fe(III), Pb(II), Cr(III), Mn(II), Cu(II), Co(II) and Ni(II) can be determined reliably with a preconcentration factor of 100.

  14. Coloration of metallic and/or ceramic surfaces obtained by atomic layer deposited nano-coatings

    Energy Technology Data Exchange (ETDEWEB)

    Guzman, L., E-mail: luisg47@gmail.com [Fondazione Bruno Kessler (FBK), Centro Materiali e Microsistemi, Functional Materials & Photonic Structures Unit, via Sommarive 18, 38123 Trento (Italy); Vettoruzzo, F. [Ronda High Tech, via Vegri 83, 36010 Zane’, Vicenza (Italy); Laidani, N. [Fondazione Bruno Kessler (FBK), Centro Materiali e Microsistemi, Functional Materials & Photonic Structures Unit, via Sommarive 18, 38123 Trento (Italy)

    2016-02-29

    By depositing single layer coatings by means of physical vapor techniques, tailoring of their coloration is generally complex because a given color can be obtained only by very high composition control. Physical vapor deposition (PVD) processes are expensive and cannot be easily used for obtaining conformal coating on three-dimensional objects. Moreover PVD coatings exhibit intrinsic defects (columnar structures, pores) that affect their functional properties and applications such as barrier layers. Atomic layer deposition (ALD) technology delivers conformal coatings on different materials with very low defectiveness. A straightforward coloration can be obtained by a combination of two types of layers with different refraction index, deposited to high thickness precision. Computer simulation studies were performed to design the thickness and architecture of multilayer structures, to a total thickness of approximately 100 nm, suitable to modify the typical coloration of some materials, without altering their other physical and chemical properties. The most promising nano-layered structures were then deposited by ALD and tested with regard to their optical properties. Their total thicknesses were specified in such a way to be technically feasible and compatible with future industrial production. The materials employed in this study to build the optical coatings, are two oxides (Al{sub 2}O{sub 3}, TiO{sub 2}) deposited at 120 °C and two nitrides (AlN, TiN), which need a deposition temperature of 400 °C. The possibility of using such modern deposition technology for esthetic and decorative purposes, while maintaining the functional properties, opens perspectives of industrial applications. - Highlights: • Computer simulation is done to design multilayers made of Al{sub 2}O{sub 3}, TiO{sub 2}, AlN, and TiN. • Total thickness (< 120 nm) is specified to be compatible with industrial production. • The most promising nano-layered structures are then produced and

  15. A SIMPLE EVOLUTIONAL MODEL OF THE UV HABITABLE ZONE AND THE POSSIBILITY OF PERSISTENT LIFE EXISTENCE: THE EFFECTS OF MASS AND METALLICITY

    Energy Technology Data Exchange (ETDEWEB)

    Oishi, Midori; Kamaya, Hideyuki [Department of Earth and Ocean Sciences, School of Applied Sciences, National Defense Academy of Japan Yokosuka, 239-8686 (Japan)

    2016-12-20

    In addition to the habitable zone (HZ), the UV habitable zone (UV-HZ) is important when considering the existence of persistent life in the universe. The UV-HZ is defined as the area where the UV radiation field from a host star is moderate for persistent life existence. This is because UV is necessary for the synthesis of biochemical compounds. The UV-HZ must overlap the HZ when life appears and evolves. In this paper, following our previous study of the HZ, we examine the UV-HZ in cases with a stellar mass range from 0.08 to 4.00 M {sub ☉} with various metallicities during the main sequence phase. This mass range was chosen because we are interested in an environment similar to that of Earth. The effect of metallicity is reflected in the spectrum of the host stars, and we reexamine it in the context of the UV-HZ. The present work shows the effect of metallicity when that in the UV-HZ is less than that in the HZ. Furthermore, we find that the chance of persistent life existence declines as the metallicity decreases, as long as the UV radiation is not protected and/or boosted by any mechanisms. This is because the overlapped region of a persistent HZ and UV-HZ decreases. We find that the most appropriate stellar mass for the persistence of life existence is from 1.0 to 1.5 M {sub ☉} with metallicity Z  = 0.02, and only about 1.2 M {sub ☉} with Z  = 0.002. When Z  = 0.0002, the chance of persistent life existence is very low, assuming that the ocean does not protect the life from UV radiation.

  16. Atomic Scale Investigation of Structural Properties and Glass Forming Ability of Ti100- x Al x Metallic Glasses

    Science.gov (United States)

    Tahiri, M.; Hasnaoui, A.; Sbiaai, K.

    2018-06-01

    In this work, we employed molecular dynamics (MD) simulations to study Ti-Al metallic glasses (MGs) using the embedded atom method (EAM) potential to model the atomic interaction with different compositions. The results showed evidence of the metallic glass formation induced by the split occurring in the second peak of the radial distribution function (RDF) curves implying both Ti and Al atoms. The common neighbor analysis (CNA) method confirmed the presence of the icosahedral clusters with a maximum amount observed for an alloy with 75 pct of Al. Analysis of coordination numbers (CNs) indicated that the total CNs are nearly unchanged in these systems. Finally, Voronoi tessellation analyses (VTA) showed a higher value of the number of icosahedral units at Ti25Al75 composition. This specific composition represents a nearby peritectic point localized at a low melting point in the Ti-Al binary phase diagram. The glass forming ability (GFA) becomes important when the fraction of Al increases by forming and connecting "icosahedral-like" clusters (12-coordinated and 13-coordinated ) and by playing a main role in the structure stability of the Ti-Al MGs.

  17. Atomic Scale Investigation of Structural Properties and Glass Forming Ability of Ti100-x Al x Metallic Glasses

    Science.gov (United States)

    Tahiri, M.; Hasnaoui, A.; Sbiaai, K.

    2018-03-01

    In this work, we employed molecular dynamics (MD) simulations to study Ti-Al metallic glasses (MGs) using the embedded atom method (EAM) potential to model the atomic interaction with different compositions. The results showed evidence of the metallic glass formation induced by the split occurring in the second peak of the radial distribution function (RDF) curves implying both Ti and Al atoms. The common neighbor analysis (CNA) method confirmed the presence of the icosahedral clusters with a maximum amount observed for an alloy with 75 pct of Al. Analysis of coordination numbers (CNs) indicated that the total CNs are nearly unchanged in these systems. Finally, Voronoi tessellation analyses (VTA) showed a higher value of the number of icosahedral units at Ti25Al75 composition. This specific composition represents a nearby peritectic point localized at a low melting point in the Ti-Al binary phase diagram. The glass forming ability (GFA) becomes important when the fraction of Al increases by forming and connecting "icosahedral-like" clusters (12-coordinated and 13-coordinated ) and by playing a main role in the structure stability of the Ti-Al MGs.

  18. A Difference in Using Atomic Layer Deposition or Physical Vapour Deposition TiN as Electrode Material in Metal-Insulator-Metal and Metal-Insulator-Silicon Capacitors

    NARCIS (Netherlands)

    Groenland, A.W.; Wolters, Robertus A.M.; Kovalgin, Alexeij Y.; Schmitz, Jurriaan

    2011-01-01

    In this work, metal-insulator-metal (MIM) and metal-insulator-silicon (MIS) capacitors are studied using titanium nitride (TiN) as the electrode material. The effect of structural defects on the electrical properties on MIS and MIM capacitors is studied for various electrode configurations. In the

  19. Estimation of Enthalpy of Formation of Liquid Transition Metal Alloys: A Modified Prescription Based on Macroscopic Atom Model of Cohesion

    Science.gov (United States)

    Raju, Subramanian; Saibaba, Saroja

    2016-09-01

    The enthalpy of formation Δo H f is an important thermodynamic quantity, which sheds significant light on fundamental cohesive and structural characteristics of an alloy. However, being a difficult one to determine accurately through experiments, simple estimation procedures are often desirable. In the present study, a modified prescription for estimating Δo H f L of liquid transition metal alloys is outlined, based on the Macroscopic Atom Model of cohesion. This prescription relies on self-consistent estimation of liquid-specific model parameters, namely electronegativity ( ϕ L) and bonding electron density ( n b L ). Such unique identification is made through the use of well-established relationships connecting surface tension, compressibility, and molar volume of a metallic liquid with bonding charge density. The electronegativity is obtained through a consistent linear scaling procedure. The preliminary set of values for ϕ L and n b L , together with other auxiliary model parameters, is subsequently optimized to obtain a good numerical agreement between calculated and experimental values of Δo H f L for sixty liquid transition metal alloys. It is found that, with few exceptions, the use of liquid-specific model parameters in Macroscopic Atom Model yields a physically consistent methodology for reliable estimation of mixing enthalpies of liquid alloys.

  20. Atomically precise arrays of fluorescent silver clusters: a modular approach for metal cluster photonics on DNA nanostructures.

    Science.gov (United States)

    Copp, Stacy M; Schultz, Danielle E; Swasey, Steven; Gwinn, Elisabeth G

    2015-03-24

    The remarkable precision that DNA scaffolds provide for arraying nanoscale optical elements enables optical phenomena that arise from interactions of metal nanoparticles, dye molecules, and quantum dots placed at nanoscale separations. However, control of ensemble optical properties has been limited by the difficulty of achieving uniform particle sizes and shapes. Ligand-stabilized metal clusters offer a route to atomically precise arrays that combine desirable attributes of both metals and molecules. Exploiting the unique advantages of the cluster regime requires techniques to realize controlled nanoscale placement of select cluster structures. Here we show that atomically monodisperse arrays of fluorescent, DNA-stabilized silver clusters can be realized on a prototypical scaffold, a DNA nanotube, with attachment sites separated by <10 nm. Cluster attachment is mediated by designed DNA linkers that enable isolation of specific clusters prior to assembly on nanotubes and preserve cluster structure and spectral purity after assembly. The modularity of this approach generalizes to silver clusters of diverse sizes and DNA scaffolds of many types. Thus, these silver cluster nano-optical elements, which themselves have colors selected by their particular DNA templating oligomer, bring unique dimensions of control and flexibility to the rapidly expanding field of nano-optics.

  1. Reactivity of transition metal atoms supported or not on TiO2(110) toward CO and H adsorption

    KAUST Repository

    Helali, Zeineb

    2015-04-01

    Following our strategy to analyze the metal–support interaction, we present periodic DFT calculations for adsorption of metal atoms on a perfect rutile TiO2(110) surface (at low coverage, θ = 1/3) to investigate the interaction of an individual metal atom, M, with TiO2 and its consequence on the coadsorption of H and CO over M/TiO2. M under investigation varies in a systematic way from K to Zn. It is found that the presence of the support decreases or increases the strength of M–H or M–CO interaction according to the nature of M. The site of the adsorption for H and the formation of HCO/M also depend on M. From the left- to the right-hand side of the period, C and O both interact while O progressively detaches from M. On the contrary, for M = Fe–Cu, CO dissociation is more likely to happen. For CO and H coadsorption, two extreme cases emerge: For Ni, the hydrogen adsorbed should easily move on the support and CO dissociation is more likely. For Ti or Sc, H is easily coadsorbed with CO on the metal and CO hydrogenation could be the initial step. © 2015, Springer-Verlag Berlin Heidelberg.

  2. Ab initio study of neutral (TiO2)n clusters and their interactions with water and transition metal atoms

    International Nuclear Information System (INIS)

    Çakır, D; Gülseren, O

    2012-01-01

    We have systematically investigated the growth behavior and stability of small stoichiometric (TiO 2 ) n (n = 1-10) clusters as well as their structural, electronic and magnetic properties by using the first-principles plane wave pseudopotential method within density functional theory. In order to find out the ground state geometries, a large number of initial cluster structures for each n has been searched via total energy calculations. Generally, the ground state structures for the case of n = 1-9 clusters have at least one monovalent O atom, which only binds to a single Ti atom. However, the most stable structure of the n = 10 cluster does not have any monovalent O atom. On the other hand, Ti atoms are at least fourfold coordinated for the ground state structures for n ≥ 4 clusters. Our calculations have revealed that clusters prefer to form three-dimensional structures. Furthermore, all these stoichiometric clusters have nonmagnetic ground state. The formation energy and the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap for the most stable structure of (TiO 2 ) n clusters for each n have also been calculated. The formation energy and hence the stability increases as the cluster size grows. In addition, the interactions between the ground state structure of the (TiO 2 ) n cluster and a single water molecule have been studied. The binding energy (E b ) of the H 2 O molecule exhibits an oscillatory behavior with the size of the clusters. A single water molecule preferably binds to the cluster Ti atom through its oxygen atom, resulting an average binding energy of 1.1 eV. We have also reported the interaction of the selected clusters (n = 3, 4, 10) with multiple water molecules. We have found that additional water molecules lead to a decrease in the binding energy of these molecules to the (TiO 2 ) n clusters. Finally, the adsorption of transition metal (TM) atoms (V, Co and Pt) on the n = 10 cluster has been

  3. Inhomogeneous thermal expansion of metallic glasses in atomic-scale studied by in-situ synchrotron X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Taghvaei, Amir Hossein, E-mail: amirtaghvaei@gmail.com [Department of Materials Science and Engineering, Shiraz University of Technology, Shiraz (Iran, Islamic Republic of); Shakur Shahabi, Hamed [IFW Dresden, Institute for Complex Materials, Helmholtzstr. 20, 01069 Dresden (Germany); Bednarčik, Jozef [Photon Science DESY, Notkestraße 85, 22603 Hamburg (Germany); Eckert, Jürgen [IFW Dresden, Institute for Complex Materials, Helmholtzstr. 20, 01069 Dresden (Germany); TU Dresden, Institute of Materials Science, 01062 Dresden (Germany)

    2015-01-28

    Numerous investigations have demonstrated that the elastic strain in metallic glasses subjected to mechanical loading could be inhomogeneous in the atomic-scale and it increases with distance from an average atom and eventually reaches the macroscopic strain at larger inter-atomic distances. We have observed a similar behavior for the thermal strain imposed by heating of Co{sub 40}Fe{sub 22}Ta{sub 8}B{sub 30} glassy particles below the glass transition temperature by analysis of the scattering data obtained by in-situ high-energy synchrotron X-ray diffraction (XRD). The results imply that the volumetric thermal strains calculated from the shift in position of the principal diffraction maximum and reduced pair correlation function (PDF) peaks are in good agreement for the length scales beyond 0.6 nm, corresponding to the atoms located over the third near-neighbor shell. However, smaller and even negative volumetric thermal strains have been calculated based on the shifts in the positions of the second and first PDF peaks, respectively. The structural changes of Co{sub 40}Fe{sub 22}Ta{sub 8}B{sub 30} glassy particles are accompanied by decreasing the average coordination number of the first near-neighbor shell, which manifests the occurrence of local changes in the short-range order upon heating. It is believed that the detected length-scale dependence of the volumetric thermal strain is correlated with the local atomic rearrangements taking place in the topologically unstable regions of the glass governed by variations in the atomic-level stresses.

  4. CO2 electroreduction performance of a single transition metal atom supported on porphyrin-like graphene: a computational study.

    Science.gov (United States)

    Wang, Zhongxu; Zhao, Jingxiang; Cai, Qinghai

    2017-08-30

    Searching for low-cost, efficient, and stable electrocatalysts for CO 2 electroreduction (CO 2 ER) reactions is highly desirable for the reduction of CO 2 emission and its conversion into useful products, but remains a great challenge. In this work, single transition metal atoms supported on porphyrin-like graphene catalysts, i.e., TMN 4 /graphene, acting as electrocatalysts for CO 2 reduction were explored by means of comprehensive density functional theory (DFT) computations. Our results revealed that these anchored TM atoms possess high stability due to their strong hybridization with the unsaturated N atoms of the substrate and function as the active sites. On the basis of the calculated adsorption strength of CO 2 ER intermediates, we have identified that single Co, Rh, and Ir atoms exhibit superior catalytic activity towards CO 2 reduction. In particular, CH 3 OH is the preferred product of CO 2 ER on the CoN 4 /graphene catalyst with an overpotential of 0.59 V, while the RhN 4 /graphene and IrN 4 /graphene catalysts prefer to reduce CO 2 to CH 2 O with an overpotential of 0.35 and 0.29 V, respectively. Our work may open a new avenue for the development of catalytic materials with high efficiency for CO 2 electroreduction.

  5. Site preference of metal atoms in Gd_5_-_xM_xTt_4 (M = Zr, Hf; Tt = Si, Ge)

    International Nuclear Information System (INIS)

    Yao, Jinlei; Mozharivskyj, Yurij

    2011-01-01

    Zirconium and hafnium were incorporated into the Gd_5Ge_4 and Gd_5Si_4 parent compounds in order to study the metal-site occupation in the M_5X_4 magnetocaloric phases (M = metals; X = p elements) family. The Gd_5_-_xZr_xGe_4 phases adopt the orthorhombic Sm_5Ge_4-type (space group Pnma) structure for x ≤ 1.49 and the tetragonal Zr_5Si_4-type (P4_12_12) structure for x ≥ 1.77. The Gd_5_-_xHf_xSi_4 compounds crystallize in the orthorhombic Gd_5Si_4-type (Pnma) structure for x ≤ 0.41 and the Zr_5Si_4-type structure for x ≥ 0.7. In both systems, single-crystal X-ray diffraction reveals that the Zr/Hf atoms preferentially occupy the slab-surface M2 and slab-center M3 sites, both of which have a significantly larger Zr/Hf population than the slab-surface M1 site. The metal-site preference, i.e. the coloring problem on the three metal sites, is discussed considering geometric and electronic effects of the local coordination environments. The analysis of the metal-site occupation in Gd_5_-_xZr_xGe_4 and Gd_5_-_xHf_xSi_4 as well as other metal-substituted M_5X_4 systems suggests that both geometric and electronic effects can be used to explain the metal-site occupation. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  6. Detection of helium atoms in irradiated metals using positron annihilation radiation

    International Nuclear Information System (INIS)

    Xu, Q.; Sato, K.; Yoshiie, T.; Ishizaki, T.; Nagata, S.

    2007-01-01

    Iron alloys are used widely in the nuclear industry. The production of He atoms induced by nuclear reaction increases with increasing neutron energy, and the interaction between He and defects becomes important in the fusion reactor. A new composition analysis method, coincidence Doppler broadening (CDB) of positron annihilation radiation, was employed to detect He atoms in ion irradiated Fe. The results of positron lifetime showed that the microvoids and voids were formed in ion irradiated Fe. The results of CDB measurement indicated that He atoms exited in the microvoids, and they exited in the microvoids even after annealing at 1223 K in ion irradiated Fe. CDB measurement, which is a nondestructive technique for testing materials, is an available method to detect He atoms. (authors)

  7. TRANSITION METAL CATALYSIS IN CONTROLLED RADICAL POLYMERIZATION: ATOM TRANSFER RADICAL POLYMERIZATION. (R826735)

    Science.gov (United States)

    Novel and diversified macromolecular structures, which include polymers with designed topologies (top), compostions (middle), and functionalities (bottom), can be prepared by atom transfer radical polymerization processes. These polymers can be synthesized from a large variety of...

  8. 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

  9. Atomic character of the 4d-absorption of Ce metal

    International Nuclear Information System (INIS)

    Wolff, H.W.; Bruhn, R.; Radler, K.; Sonntag, B.

    1976-08-01

    The photoabsorption of atomic Ce has been determined in the energy range from 100 eV to 150 eV. Except for very small deviations, the 4d-spectra of atomic and mettalic Ce are identical. The resonances near the 4d-threshold are ascribed to 4d 10 4f → 4d 9 4f 2 transitions. (orig.) [de

  10. Measuring the spin polarization of alkali-metal atoms using nuclear magnetic resonance frequency shifts of noble gases

    Directory of Open Access Journals (Sweden)

    X. H. Liu

    2015-10-01

    Full Text Available We report a novel method of measuring the spin polarization of alkali-metal atoms by detecting the NMR frequency shifts of noble gases. We calculated the profile of 87Rb D1 line absorption cross sections. We then measured the absorption profile of the sample cell, from which we calculated the 87Rb number densities at different temperatures. Then we measured the frequency shifts resulted from the spin polarization of the 87Rb atoms and calculated its polarization degrees at different temperatures. The behavior of frequency shifts versus temperature in experiment was consistent with theoretical calculation, which may be used as compensative signal for the NMRG closed-loop control system.

  11. Determination of metallic elements in water by the combined preconcentration techniques of ion exchange and atomic absorption spectrophotometry

    International Nuclear Information System (INIS)

    Paula, M.H. de.

    1981-01-01

    Having as an aim the utilization of atomic absorption method with flame's excitement, the limits of detection in water of six metals (Ag, Co, Cr, Cu, Ni, Zn) were determined in synthetical samples through atomic absorption spectroscopy. Techniques to optimize the data have been pointed out and presented their statistical treatment. By means of the routine and the addition methods three 'real' samples have also been analysed in order to determine the contents of Cu and Zn. Aiming a pre-concentration and by utilizing the 60 Co obtained activating a sample of cobalt in the CDTN/NUCLEBRAS TRIGA MARK-I reactor, the retainement of this cobalt in ion exchange resin and the variation of the factor of elution within different concentration of HCl in water have been determined. The limits of detection are presented and so are the quantitative ones, with and without pre-concentration in an ion exchanger resin and latter elution. (Author) [pt

  12. Standardization of digestion procedure for the determination of heavy metals in biological materials by atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Khalid, N.; Chaudhri, S.A.

    1999-01-01

    Proper decomposition of the sample is one of the basic requirements of the atomic absorption spectroscopic analysis. In the present studies, heavy metals (Cu, Fe, Mn and Zn) were determined in biological samples by designating them in a mixture of nitric acid and perchloric acid. The quantification was made with atomic absorption spectrometry using an air-acetylene flame. The reliability of the procedure used was checked by analysing standard reference materials from NBS and IAEA, such as Rice flour (NBS-SRM-1568), Horse Kidney (IAEA H-8), Mixed Human diet(IAEA H-9), Copepod (IAEA MA-A-1) and fish flesh (IAEA MA-A-2) under identical conditions. A good agreement was observed between determined and the certified values reported by NBS and IAEA. (author)

  13. Preconcentration of metallic elements by complexation with ammonium pyrrolidine dithiocarbamate (APDC) for atomic absorption analysis

    International Nuclear Information System (INIS)

    Santos Coelho, Ricardo dos; Dantas, Elizabeth S.K.

    1997-01-01

    Ammonium pyrrolidine dithiocarbamate (APDC) forms stable chelates with many metals being therefore, used in systems of preconcentration for determination of heavy metals in water. In this work, the metals were complexed with APDC and extracted with methyl isobutyl ketone (MIBK). The results showed that the studied metals (Co, Cu, Fe, Ni, Pb, Cr and Cd), in the range of 2 to 5 μg, in 100 ml of sample, were quantitatively extracted in only one stage using 10 ml of MIBK and 5 ml of 4% APDC. The pH must be between 4 and 5. The complexes stability was also studied. The proposed method can be applied to pre concentrate heavy metals in natural waters. (author). 4 refs., 1 fig., 3 tabs

  14. Ab Initio Study of Chemical Reactions of Cold SrF and CaF Molecules with Alkali-Metal and Alkaline-Earth-Metal Atoms: The Implications for Sympathetic Cooling.

    Science.gov (United States)

    Kosicki, Maciej Bartosz; Kędziera, Dariusz; Żuchowski, Piotr Szymon

    2017-06-01

    We investigate the energetics of the atom exchange reaction in the SrF + alkali-metal atom and CaF + alkali-metal atom systems. Such reactions are possible only for collisions of SrF and CaF with the lithium atoms, while they are energetically forbidden for other alkali-metal atoms. Specifically, we focus on SrF interacting with Li, Rb, and Sr atoms and use ab initio methods to demonstrate that the SrF + Li and SrF + Sr reactions are barrierless. We present potential energy surfaces for the interaction of the SrF molecule with the Li, Rb, and Sr atoms in their energetically lowest-lying electronic spin states. The obtained potential energy surfaces are deep and exhibit profound interaction anisotropies. We predict that the collisions of SrF molecules in the rotational or Zeeman excited states most likely have a strong inelastic character. We discuss the prospects for the sympathetic cooling of SrF and CaF molecules using ultracold alkali-metal atoms.

  15. Generalized vibrating potential model for collective excitations in spherical, deformed and superdeformed systems: (1) atomic nuclei, (2) metal clusters

    International Nuclear Information System (INIS)

    Nesterenko, V.O.; Kleinig, W.

    1995-01-01

    The self-consistent vibrating potential model (VPM) is extended for description of Eλ collective excitations in atomic nuclei and metal clusters with practically any kind of static deformation. The model is convenient for a qualitative analysis and provides the RPA accuracy of numerical calculations. The VPM is applied to study Eλ giant resonances in spherical metal clusters and deformed and superdeformed nuclei. It is shown that the deformation splitting of superdeformed nuclei results in a very complicated (''jungle-like'') structure of the resonances, which makes the experimental observation of E2 and E3 giant resonances in superdeformed nuclei quite problematic. Calculations of E1 giant resonance in spherical sodium clusters Na 8 , Na 20 and Na 40 are presented, as a test of the VPM in this field. The results are in qualitative agreement with the experimental data. (orig.)

  16. Atomic structure of radiation damages in FCC-metals after neutron irradiation

    International Nuclear Information System (INIS)

    Popova, E.V.; Ivchenko, V.A.; Kozlov, A.V.

    2005-01-01

    Full text: Radiation clusters, formed at a neutron irradiation, are a product of evolution of cascade areas. The quantitative information about clusters can be used for verification of calculations of cascade damage ability, in particular, cascade efficiency. Data about concentration clusters and an average of the vacancies containing in them, allow to receive total of the vacancies reserved in them and to use them for comparison to results of calculations of cascade damage ability. A correctness of such comparison by that above, than below temperature of a neutron irradiation. The purpose of work was experimental studying radiation clusters formed in FCC-metals at a low temperature neutron irradiation methods of dilatometry, field ion (FIM) and transmission electronic microscopy (TEM). Radiation clusters were studied: in industrial austenite steel C0.05Crl6Nil5Mo2Mnl, irradiated in reactor Rw-2a at temperature 310 K up to fluence intermediate and fast neutrons (with E > 0,1 MeV) 6.7·l0 21 m -2 ; in a modelling material - Pt (cleanliness of 99.99 %) with the same - FCC-structure in an initial condition and after an irradiation in reactor RWW-2M at temperature 310 K up to fluence intermediate and fast neutrons (with E > 0.1 MeV) 3.5·10 22 m -2 . As a result of an irradiation of steel and pure Pt, in these materials by methods FIM and TEM many radiation clusters, the accelerated neutrons initiated by interaction with substance was revealed. It is established that these damage areas represent the depleted zones containing separate vacancies, and also small vacancy complexes, with the 'belt' interstitial atoms. The quantitative estimation of the sizes of such radiating defects is lead and their density in volume is experimentally established. So the neutron irradiation of steel at temperature 310 K up to fluence 6.7·10 21 m -2 causes formation radiation clusters which average diameter according to TEM makes 3 nanometers. Observable by methods FIM clusters have the

  17. Investigating the atomic level influencing factors of glass forming ability in NiAl and CuZr metallic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Sedighi, Sina; Kirk, Donald Walter; Singh, Chandra Veer, E-mail: chandraveer.singh@utoronto.ca; Thorpe, Steven John [Department of Materials Science and Engineering, University of Toronto, Room 140, 184 College Street, Toronto, Ontario M5S 3E4 (Canada)

    2015-09-21

    Bulk metallic glasses are a relatively new class of amorphous metal alloy which possess unique mechanical and magnetic properties. The specific concentrations and combinations of alloy elements needed to prevent crystallization during melt quenching remains poorly understood. A correlation between atomic properties that can explain some of the previously identified glass forming ability (GFA) anomalies of the NiAl and CuZr systems has been identified, with these findings likely extensible to other transition metal–transition metal and transition metal–metalloid (TM–M) alloy classes as a whole. In this work, molecular dynamics simulation methods are utilized to study thermodynamic, kinetic, and structural properties of equiatomic CuZr and NiAl metallic glasses in an attempt to further understand the underlying connections between glass forming ability, nature of atomic level bonding, short and medium range ordering, and the evolution of structure and relaxation properties in the disordered phase. The anomalous breakdown of the fragility parameter as a useful GFA indicator in TM–M alloy systems is addressed through an in-depth investigation of bulk stiffness properties and the evolution of (pseudo)Gruneisen parameters over the quench domain, with the efficacy of other common glass forming ability indicators similarly being analyzed through direct computation in respective CuZr and NiAl systems. Comparison of fractional liquid-crystal density differences in the two systems revealed 2-3 times higher values for the NiAl system, providing further support for its efficacy as a general purpose GFA indicator.

  18. Ab initio study of the atomic motion in liquid metal surfaces: comparison with Lennard-Jones systems

    International Nuclear Information System (INIS)

    Gonzalez, Luis E; Gonzalez, David J

    2006-01-01

    It is established that liquid metals exhibit surface layering at the liquid-vapour interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of the vapour. First principles molecular dynamics simulations of the free liquid surface of several liquid metals (Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl and Si), and the Na 3 K 7 alloy near their triple points have been performed in order to study the atomic motion at the interface, mainly at the outer layer. Comparison with the results of classical molecular dynamics simulations of a Lennard-Jones system shows interesting differences and similarities. The probability distribution function of the time of residence in a layer shows a peak at very short times and a long-lasting tail. The mean residence time in a layer increases when approaching the interfacial region, slightly in the Lennard-Jones system but strongly in the metallic systems. The motion within the layers, parallel to the interface, can be described as diffusion enhanced (strongly in the case of the outermost layer) with respect to the bulk, for both types of systems, despite its reduced dimensionality in metals

  19. Diffusion of interstitial atoms in FCC metals after irradiation with 2 MeV electrons

    International Nuclear Information System (INIS)

    Kornmann, H.

    1980-01-01

    Selfdiffusion in nickel after electron irradiation has been restudied. The diffusion velocity near the surface and the diffusion constant in the interior of the crystal have been determined as a function of radiation flux and temperature. A special method for the measurement of diffusion has been improved, which is based on radioactive tracer atoms for indication and on ion etching for the removal of thin films. To improve additionally the accuracy of the technique tracer atoms are induced into the crystal by thermal diffusion and then irradiated with 2 MeV electrons. (orig./GSCH) [de

  20. Do heavy metals existing in abandoned mining sites represent a real health risk? A study case in the SE Spain.

    Science.gov (United States)

    Martinez-Sanchez, Maria Jose; Perez-Sirvent, Carmen; García-Lorenzo, Mari Luz; Martínez-López, Salvadora; Perez-Espinosa, Victor; Hernández-Cordoba, Manuel; Bech, Jaime

    2013-04-01

    Mining activities have been carried out for centuries in Sierra Minera (SE Spain) giving rise to a large number of sites distributed throughout the zone in which residues are accumulated. This communication reports studies as regards metal mobilization and analysis of the health risk that could be posed by inhalation, dermic contact or occasional ingestion of this type of sediments. Lead was used as the metal for the studies due to its particular abundance in the zone. A large number of samples were taken and general analytical determinations (pH, particle size, organic matter, equivalent calcium carbonate content and mineralogical composition) were carried out in order its characterization. An in vitro method for obtaining formation on Pb bioaccessibility in these mine waste materials was also carried out. Our results prove that mineral associations, different alteration states and sorption/desorption processes play an important role in the bioavailability of lead. In addition, it is noteworthy that the metal fraction dissolved by the proposed in vitro methodology is lower than 100%, both in the stomach and intestinal phases. Finally an assessment of the risk posed by lead is achieved. To this respect it should be noted that the IRIS database provide cancer slope factor and reference dose, as a way to assess the risk caused by arsenic, cadmium and copper but no for lead, probably due to the wide variety of real situations, and the discrepancy of the sources. The way here suggested is a novelty in this sense, and the results could be extrapolated to other similar zones and be incorporated to the general protocol of risk assessment applied to contaminated sites.

  1. 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.

  2. Determination of Metals Present in Textile Dyes Using Laser-Induced Breakdown Spectroscopy and Cross-Validation Using Inductively Coupled Plasma/Atomic Emission Spectroscopy

    Directory of Open Access Journals (Sweden)

    K. Rehan

    2017-01-01

    Full Text Available Laser-induced breakdown spectroscopy (LIBS was used for the quantitative analysis of elements present in textile dyes at ambient pressure via the fundamental mode (1064 nm of a Nd:YAG pulsed laser. Three samples were collected for this purpose. Spectra of textile dyes were acquired using an HR spectrometer (LIBS2000+, Ocean Optics, Inc. having an optical resolution of 0.06 nm in the spectral range of 200 to 720 nm. Toxic metals like Cr, Cu, Fe, Ni, and Zn along with other elements like Al, Mg, Ca, and Na were revealed to exist in the samples. The %-age concentrations of the detected elements were measured by means of standard calibration curve method, intensities of every emission from every species, and calibration-free (CF LIBS approach. Only Sample 3 was found to contain heavy metals like Cr, Cu, and Ni above the prescribed limit. The results using LIBS were found to be in good agreement when compared to outcomes of inductively coupled plasma/atomic emission spectroscopy (ICP/AES.

  3. Determination of the Relative Atomic Masses of Metals by Liberation of Molecular Hydrogen

    Science.gov (United States)

    Waghorne, W. Earle; Rous, Andrew J.

    2009-01-01

    Students determine the relative atomic masses of calcium, magnesium, and aluminum by reaction with hydrochloric acid and measurement of the volume of hydrogen gas liberated. The experiment demonstrates stoichiometry and illustrates clearly that mass of the reagent is not the determinant of the amounts in chemical reactions. The experiment is…

  4. 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.

  5. Rapid accurate analysis of metal (oxide)-on-silica catalysts by atomic absorption spectrometry

    NARCIS (Netherlands)

    Jütte, B.A.H.G.; Heikamp, A.; Agterdenbos, J.

    1979-01-01

    The catalysts, which contain 10–60% copper, chromium, nickel and silicon, are decomposed in sealed Teflon-lined vessels and analyzed by atomic absorption spectrometry. Matrix matching and bracketing standards are applied. The RSD of a single determination is about 1% for all components.

  6. Atomic structure of Mg-based metallic glass investigated with neutron diffraction, reverse Monte Carlo modeling and electron microscopy

    Directory of Open Access Journals (Sweden)

    Rafał Babilas

    2017-05-01

    Full Text Available The structure of a multicomponent metallic glass, Mg65Cu20Y10Ni5, was investigated by the combined methods of neutron diffraction (ND, reverse Monte Carlo modeling (RMC and high-resolution transmission electron microscopy (HRTEM. The RMC method, based on the results of ND measurements, was used to develop a realistic structure model of a quaternary alloy in a glassy state. The calculated model consists of a random packing structure of atoms in which some ordered regions can be indicated. The amorphous structure was also described by peak values of partial pair correlation functions and coordination numbers, which illustrated some types of cluster packing. The N = 9 clusters correspond to the tri-capped trigonal prisms, which are one of Bernal’s canonical clusters, and atomic clusters with N = 6 and N = 12 are suitable for octahedral and icosahedral atomic configurations. The nanocrystalline character of the alloy after annealing was also studied by HRTEM. The selected HRTEM images of the nanocrystalline regions were also processed by inverse Fourier transform analysis. The high-angle annular dark-field (HAADF technique was used to determine phase separation in the studied glass after heat treatment. The HAADF mode allows for the observation of randomly distributed, dark contrast regions of about 4–6 nm. The interplanar spacing identified for the orthorhombic Mg2Cu crystalline phase is similar to the value of the first coordination shell radius from the short-range order.

  7. Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations.

    Science.gov (United States)

    Luo, Sijie; Averkiev, Boris; Yang, Ke R; Xu, Xuefei; Truhlar, Donald G

    2014-01-14

    The 3d-series transition metals (also called the fourth-period transition metals), Sc to Zn, are very important in industry and biology, but they provide unique challenges to computing the electronic structure of their compounds. In order to successfully describe the compounds by theory, one must be able to describe their components, in particular the constituent atoms and cations. In order to understand the ingredients required for successful computations with density functional theory, it is useful to examine the performance of various exchange-correlation functionals; we do this here for 4s(N)3d(N') transition-metal atoms and their cations. We analyze the results using three ways to compute the energy of the open-shell states: the direct variational method, the weighted-averaged broken symmetry (WABS) method, and a new broken-symmetry method called the reinterpreted broken symmetry (RBS) method. We find the RBS method to be comparable in accuracy with the WABS method. By examining the overall accuracy in treating 18 multiplicity-changing excitations and 10 ionization potentials with the RBS method, 10 functionals are found to have a mean-unsigned error of systems, the M06-L functional is the most accurate. And by combining the results with our previous studies of p-block and 4d-series elements as well as databases for alkyl bond dissociation, main-group atomization energies, and π-π noncovalent interactions, we find five functionals, namely, PW6B95, MPW1B95, M08-SO, SOGGA11-X, and MPWB1K, to be highly recommended. We also studied the performance of PW86 and C09 exchange functionals, which have drawn wide interest in recent studies due to their claimed ability to reproduce Hartree-Fock exchange at long distance. By combining them with four correlation functionals, we find the performance of the resulting functionals disappointing both for 3d transition-metal chemistry and in broader tests, and thus we do not recommend PW86 and C09 as components of generalized

  8. Accelerating solidification process simulation for large-sized system of liquid metal atoms using GPU with CUDA

    Energy Technology Data Exchange (ETDEWEB)

    Jie, Liang [School of Information Science and Engineering, Hunan University, Changshang, 410082 (China); Li, KenLi, E-mail: lkl@hnu.edu.cn [School of Information Science and Engineering, Hunan University, Changshang, 410082 (China); National Supercomputing Center in Changsha, 410082 (China); Shi, Lin [School of Information Science and Engineering, Hunan University, Changshang, 410082 (China); Liu, RangSu [School of Physics and Micro Electronic, Hunan University, Changshang, 410082 (China); Mei, Jing [School of Information Science and Engineering, Hunan University, Changshang, 410082 (China)

    2014-01-15

    Molecular dynamics simulation is a powerful tool to simulate and analyze complex physical processes and phenomena at atomic characteristic for predicting the natural time-evolution of a system of atoms. Precise simulation of physical processes has strong requirements both in the simulation size and computing timescale. Therefore, finding available computing resources is crucial to accelerate computation. However, a tremendous computational resource (GPGPU) are recently being utilized for general purpose computing due to its high performance of floating-point arithmetic operation, wide memory bandwidth and enhanced programmability. As for the most time-consuming component in MD simulation calculation during the case of studying liquid metal solidification processes, this paper presents a fine-grained spatial decomposition method to accelerate the computation of update of neighbor lists and interaction force calculation by take advantage of modern graphics processors units (GPU), enlarging the scale of the simulation system to a simulation system involving 10 000 000 atoms. In addition, a number of evaluations and tests, ranging from executions on different precision enabled-CUDA versions, over various types of GPU (NVIDIA 480GTX, 580GTX and M2050) to CPU clusters with different number of CPU cores are discussed. The experimental results demonstrate that GPU-based calculations are typically 9∼11 times faster than the corresponding sequential execution and approximately 1.5∼2 times faster than 16 CPU cores clusters implementations. On the basis of the simulated results, the comparisons between the theoretical results and the experimental ones are executed, and the good agreement between the two and more complete and larger cluster structures in the actual macroscopic materials are observed. Moreover, different nucleation and evolution mechanism of nano-clusters and nano-crystals formed in the processes of metal solidification is observed with large

  9. Atomic size effects on local coordination and medium range order in molten trivalent metal chlorides

    International Nuclear Information System (INIS)

    Tatlipinar, H.; Akdeniz, Z.; Pastore, G.

    1992-08-01

    Structural correlations in molten trivalent metal chlorides are evaluated as functions of the metal ion size R M across the range from LaCl 3 (R M approx. 1.4 A) to AlCl 3 (R M approx. 0.8 A), using a charged soft-sphere model and the hypernetted chain approximation. Main attention is given to trends in the local liquid structure (partial radial distribution functions, coordination numbers and bond lengths) and in the intermediate range order (first sharp diffraction peak in the number-number and partial structure factors). The trend towards fourfold local coordination of the metal ions, the stabilization of their first-neighbour chlorine cage and the growth of medium range order are found to proceed in parallel as the size of the metal ion is allowed to decrease at constant number density and temperature. A tendency to molecular-type local structure and liquid-vapour phase separation is found within the hypernetted chain scheme at small metal ion sizes corresponding to AlCl 3 and is emphasized by decreasing the number density of the fluid. The predicted molecular units are rather strongly distorted Al 2 Cl 6 dimers, in agreement with observation. The calculated structural trends for other trichlorides are compared with diffraction and transport data. (author). 17 refs, 8 figs, 1 tab

  10. When is thermodynamics relevant to ion-induced atomic rearrangements in metals

    International Nuclear Information System (INIS)

    Johnson, W.L.; Cheng, Y.T.; Van Rossum, M.; Nicolet, M.A.

    1984-08-01

    The problem of ion-induced mixing of metal bilayers is examined in the limit of heavy metals (Z > 20) and heavy energetic ions (E > 100 keV) and in the absence of delayed effects such as radiation enhanced thermal diffusion. Thermochemical effects are shown to play an important role in biasing the random walk process of mixing. A universal mixing equation is derived which predicts the evolution of the concentration profile as a function of ion dose. Finally, a model is presented which allows one to predict what metallurgical phases are formed during the mixing process. Criteria for amorphous phase formation are particularly emphasized

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-04-06

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

  12. [Determination of metals in waste bag filter of steel works by microwave digestion-flame atomic absorption spectrometry].

    Science.gov (United States)

    Ning, Xun-An; Zhou, Yun; Liu, Jing-Yong; Wang, Jiang-Hui; Li, Lei; Ma, Xiao-Guo

    2011-09-01

    A method of microwave digestion technique-flame atomic absorption spectrometry was proposed to determine the total contents of Cu, Zn, Pb, Cd, Cr and Ni in five different kinds of waste bag filters from a steel plant. The digestion effects of the six acid systems on the heavy metals digestion were studied for the first time. The relative standard deviation (RSD) of the method was between 1.02% and 9.35%, and the recovery rates obtained by standard addition method ranged from 87.7% to 105.6%. The results indicated that the proposed method exhibited the advantages of simplicity, speediness, accuracy and repeatability, and it was suitable for determining the metal elements of the waste bag filter. The results also showed that different digestion systems should be used according to different waste bag filters. The waste bag filter samples from different production processes had different metal elements content. The Pb and Zn were the highest in the waste bag filters, while the Cu, Ni, Cd and Cr were relatively lower. These determination results provided the scientific data for further treatment and disposal of the waste bag filter.

  13. Evaluation of various techniques for the pretreatment of sewage sludges prior to trace metal analysis by atomic absorption spectrophotometry

    International Nuclear Information System (INIS)

    Smith, R.

    1983-01-01

    Six techniques were evaluated for their suitability for the pretreatment of dried sewage sludge prior to trace metal analysis by atomic absorption spectrophotometry. The evaluation comprised analysis of two prepared samples of dried sludge for aluminium, cadmium, chromium, copper, iron, lead, manganese, nickel and zinc, after the following pretreatment: dry ashing at 500 degrees Celsius followed by extraction with dilute hydrochloric acid; dry ashing at 500 degrees Celsius followed by extraction with aqua regia; nitric acid digestion followed by extraction with hydrochloric acid; extraction with aqua regia; ashing with magnesium nitrate solution at 550 degrees Celsius followed by digestion with hydrochloric acid and extraction with nitric acid; extraction with nitric acid. Procedures involving the use of perchloric acid, hydrofluoric acid and hydrogen peroxide were not considered for reasons of safety. Except in the case of aluminium the direct mineral acid digestion and/or extraction methods generally gave higher recoveries than the procedures incorporating an ashing step. Direct extraction of the sample with aqua regia was recommended as a rapid and simple general method of sample pretreatment prior to analysis for all the metals investigated except aluminium. For this metal, more drastic sample pretreatment will be required, for example fusion or hydrofluoric acid digestion

  14. Laser-Excited Atomic Fluorescence and Ionization in a Graphite Furnace for the Determination of Metals and Nonmetals

    Science.gov (United States)

    Butcher, David James

    1990-01-01

    Here is reported novel instrumentation for atomic spectrometry that combined the use of a pulsed laser system as the light source and an electrothermal atomizer as the atom cell. The main goal of the research was to develop instrumentation that was more sensitive for elemental analysis than commercially available instruments and could be used to determine elements in real sample matrices. Laser excited atomic fluorescence spectrometry (LEAFS) in an electrothermal atomizer (ETA) was compared to ETA atomic absorption spectrometry (AAS) for the determination of thallium, manganese, and lead in food and agricultural standard reference materials (SRMs). Compared to ETA AAS, ETA LEAFS has a longer linear dynamic range (LDR) (5-7 orders of magnitude compared to 2-3 orders of magnitude) and higher sensitivity (10 ^{-16} to 10^{ -14} g as compared to 10^{ -13} to 10^{-11} g). Consequently, ETA LEAFS allows elemental analysis to be done over a wider range of concentrations with less dilution steps. Thallium was accurately determined in biological samples by ETA LEAFS at amounts five to one hundred times below the ETA AAS detection limit. ETA AAS and ETA LEAFS were compared for the determination of lead and manganese, and in general, the accuracies and precisions of ETA AAS were the same, with typical precisions between 3% and 6%. Fluorine was determined using laser excited molecular fluorescence spectrometry (LEMOFS) in an ETA. Molecular fluorescence from magnesium fluoride was collected, and the detection limit of 0.3 pg fluorine was two to six orders of magnitude more sensitive than other methods commonly used for the determination of fluorine. Significant interferences from ions were observed, but the sensitivity was high enough that fluorine could be determined in freeze dried urine SRMs by diluting the samples by a factor of one hundred to remove the interferences. Laser enhanced ionization (LEI) in an ETA was used for the determination of metals. For thallium, indium

  15. Dislocations and elementary processes of plasticity in FCC metals: atomic scale simulations

    International Nuclear Information System (INIS)

    Rodney, D.

    2000-01-01

    We present atomic-scale simulations of two elementary processes of FCC crystal plasticity. The first study consists in the simulation by molecular dynamics, in a nickel crystal, of the interactions between an edge dislocation and glissile interstitial loops of the type that form under irradiation in displacement cascades. The simulations show various atomic-scale interaction processes leading to the absorption and drag of the loops by the dislocation. These reactions certainly contribute to the formation of the 'clear bands' observed in deformed irradiated materials. The simulations also allow to study quantitatively the role of the glissile loops in irradiation hardening. In particular, dislocation unpinning stresses for certain pinning mechanisms are evaluated from the simulations. The second study consists first in the generalization in three dimensions of the quasi-continuum method (QCM), a multi-scale simulation method which couples atomistic techniques and the finite element method. In the QCM, regions close to dislocation cores are simulated at the atomic-scale while the rest of the crystal is simulated with a lower resolution by means of a discretization of the displacement fields using the finite element method. The QCM is then tested on the simulation of the formation and breaking of dislocation junctions in an aluminum crystal. Comparison of the simulations with an elastic model of dislocation junctions shows that the structure and strength of the junctions are dominated by elastic line tension effects, as is assumed in classical theories. (author)

  16. A quasi-stationary numerical model of atomized metal droplets, I: Model formulation

    DEFF Research Database (Denmark)

    Hattel, Jesper Henri; Pryds, Nini H; Thorborg, Jesper

    1999-01-01

    A mathematical model for accelerating powder particles by a gas and for their thermal behavior during flight has been developed. Usually, dealing with the solidification of metal droplets, the interaction between an array of droplets and the surrounding gas is not integrated into the modeling...

  17. Metallated metal-organic frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Bury, Wojciech; Farha, Omar K.; Hupp, Joseph T.; Mondloch, Joseph E.

    2017-08-22

    Porous metal-organic frameworks (MOFs) and metallated porous MOFs are provided. Also provided are methods of metallating porous MOFs using atomic layer deposition and methods of using the metallated MOFs as catalysts and in remediation applications.

  18. On the road to metallic nanoparticles by rational design: bridging the gap between atomic-level theoretical modeling and reality by total scattering experiments

    Science.gov (United States)

    Prasai, Binay; Wilson, A. R.; Wiley, B. J.; Ren, Y.; Petkov, Valeri

    2015-10-01

    The extent to which current theoretical modeling alone can reveal real-world metallic nanoparticles (NPs) at the atomic level was scrutinized and demonstrated to be insufficient and how it can be improved by using a pragmatic approach involving straightforward experiments is shown. In particular, 4 to 6 nm in size silica supported Au100-xPdx (x = 30, 46 and 58) explored for catalytic applications is characterized structurally by total scattering experiments including high-energy synchrotron X-ray diffraction (XRD) coupled to atomic pair distribution function (PDF) analysis. Atomic-level models for the NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modeling Sutton-Chen (SC) method. Models are matched against independent experimental data and are demonstrated to be inaccurate unless their theoretical foundation, i.e. the SC method, is supplemented with basic yet crucial information on the length and strength of metal-to-metal bonds and, when necessary, structural disorder in the actual NPs studied. An atomic PDF-based approach for accessing such information and implementing it in theoretical modeling is put forward. For completeness, the approach is concisely demonstrated on 15 nm in size water-dispersed Au particles explored for bio-medical applications and 16 nm in size hexane-dispersed Fe48Pd52 particles explored for magnetic applications as well. It is argued that when ``tuned up'' against experiments relevant to metals and alloys confined to nanoscale dimensions, such as total scattering coupled to atomic PDF analysis, rather than by mere intuition and/or against data for the respective solids, atomic-level theoretical modeling can provide a sound understanding of the synthesis-structure-property relationships in real-world metallic NPs. Ultimately this can help advance nanoscience and technology a step closer to producing metallic NPs by rational design.The extent to which current theoretical modeling alone can

  19. Atomic layer deposited nanocrystalline tungsten carbides thin films as a metal gate and diffusion barrier for Cu metallization

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jun Beom; Kim, Soo-Hyun, E-mail: soohyun@ynu.ac.kr [School of Materials Science and Engineering, Yeungnam University, Gyeongsan-si 712-749 (Korea, Republic of); Han, Won Seok [UP Chemical 576, Chilgoedong, Pyeongtaek-si, Gyeonggi-do 459-050 (Korea, Republic of); Lee, Do-Joong [School of Engineering, Brown University, Providence, Rhode Island 02912 (United States)

    2016-07-15

    Tungsten carbides (WC{sub x}) thin films were deposited on thermally grown SiO{sub 2} substrates by atomic layer deposition (ALD) using a fluorine- and nitrogen-free W metallorganic precursor, tungsten tris(3-hexyne) carbonyl [W(CO)(CH{sub 3}CH{sub 2}C ≡ CCH{sub 2}CH{sub 3}){sub 3}], and N{sub 2} + H{sub 2} plasma as the reactant at deposition temperatures between 150 and 350 °C. The present ALD-WC{sub x} system showed an ALD temperature window between 200 and 250 °C, where the growth rate was independent of the deposition temperature. Typical ALD characteristics, such as self-limited film growth and a linear dependency of the film grown on the number of ALD cycles, were observed, with a growth rate of 0.052 nm/cycle at a deposition temperature of 250 °C. The ALD-WC{sub x} films formed a nanocrystalline structure with grains, ∼2 nm in size, which consisted of hexagonal W{sub 2}C, WC, and nonstoichiometric cubic β-WC{sub 1−x} phase. Under typical deposition conditions at 250 °C, an ALD-WC{sub x} film with a resistivity of ∼510 μΩ cm was deposited and the resistivity of the ALD-WC{sub x} film could be reduced even further to ∼285 μΩ cm by further optimizing the reactant pulsing conditions, such as the plasma power. The step coverage of ALD-WC{sub x} film was ∼80% on very small sized and dual trenched structures (bottom width of 15 nm and aspect ratio of ∼6.3). From ultraviolet photoelectron spectroscopy, the work function of the ALD-WC{sub x} film was determined to be 4.63 eV. Finally, the ultrathin (∼5 nm) ALD-WC{sub x} film blocked the diffusion of Cu, even up to 600 °C, which makes it a promising a diffusion barrier material for Cu interconnects.

  20. Detection of metal ions by atomic emission spectroscopy from liquid-electrode discharge plasma

    International Nuclear Information System (INIS)

    Wu Jian; Yu Jing; Li Jun; Wang Jianping; Ying Yibin

    2007-01-01

    In this paper, the discharge ignited in a capillary connecting two beakers filled with electrolyte solution is investigated. During the experiment, an external electrical voltage is applied through two platinum electrodes dipped in the beakers. A gas bubble forms inside the capillary when the applied voltage is higher than 1000 V. Since the beakers are tilted slightly, after generation, the bubble moves slowly to the uphill outlet of the capillary due to buoyancy. When the bubble reaches the end of the capillary, it cracks and a bright discharge is ignited. The emission spectra of the discharge plasma are related to the metal ions dissolved in the solution and thus can be used for metal ion detection. An application of the system to measurement of water hardness is shown

  1. Spintronic and transport properties of linear atomic strings of transition metals (Fe, Co, Ni)

    Energy Technology Data Exchange (ETDEWEB)

    Tyagi, Neha, E-mail: nehatyagi.phy@gmail.com [Department of Applied Physics, Delhi Technological University, New Delhi (India); Jaiswal, Neeraj K. [Discipline of Physics, PDPM-Indian Institute of Information Technology, Design & Manufacturing, Jabalpur (India); Srivastava, Pankaj [Nanomaterials Research Group, ABV-Indian Institute of Information Technology & Management, Gwalior (India)

    2016-05-06

    In the present work, first-principles investigations have been performed to study the spintronic and transport properties of linear atomic strings of Fe, Co and Ni. The structural stabilities of the considered strings were compared on the basis of binding energies which revealed that all the strings are energetically feasible to be achieved. Further, all the considered strings are found to be ferromagnetic and the observed magnetic moment ranges from 1.38 to 1.71 μ{sub B}. The observed transport properties and high spin polarization points towards their potential for nano interconnects and spintronic applications.

  2. Determination of heavy metals in solid emission and immission samples using atomic absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Fara, M.; Novak, F. [EGU Prague, PLC, Bichovice, Prague (Czechoslovakia)

    1995-12-01

    Both flame and electrothermal methods of atomic absorption spectroscopy (AAS) have been applied to the determination of Al, As, Be, Ca, Cd, Co, Cr, Cu, Fe, Mn, Ni, Pb, TI, Se, V and Zn in emission and emission (deposition) samples decomposed in open PTFE test-tubes by individual fuming-off hydrofluoric, perchloroic and nitric acid. An alternative hydride technique was also used for As and Se determination and Hg was determined using a self-contained AAS analyzer. A graphite platform proved good to overcome non-spectral interferences in AAS-ETA. Methods developed were verified by reference materials (inc. NBS 1633a).

  3. Metallic nanoparticle-based strain sensors elaborated by atomic layer deposition

    Science.gov (United States)

    Puyoo, E.; Malhaire, C.; Thomas, D.; Rafaël, R.; R'Mili, M.; Malchère, A.; Roiban, L.; Koneti, S.; Bugnet, M.; Sabac, A.; Le Berre, M.

    2017-03-01

    Platinum nanoparticle-based strain gauges are elaborated by means of atomic layer deposition on flexible polyimide substrates. Their electro-mechanical response is tested under mechanical bending in both buckling and conformational contact configurations. A maximum gauge factor of 70 is reached at a strain level of 0.5%. Although the exponential dependence of the gauge resistance on strain is attributed to the tunneling effect, it is shown that the majority of the junctions between adjacent Pt nanoparticles are in a short circuit state. Finally, we demonstrate the feasibility of an all-plastic pressure sensor integrating Pt nanoparticle-based strain gauges in a Wheatstone bridge configuration.

  4. The effective atomic number for gamma ray interactions with heavy metal oxide glasses

    DEFF Research Database (Denmark)

    Manohara, S. R.; Hanagodimath, S.M.; Gerward, Leif

    2010-01-01

    The effective atomic number, Z(eff), and the effective electron density, N-el,N-eff, have been calculated at photon energies from 1 keV to 100 GeV for CaO-SrO-B2O3, ZnO-PbO-B2O3, and CdO-PbO-B2O3 glasses with potential applications as gamma ray shielding materials. Appreciable variations are noted...... glasses have gamma ray shielding properties comparable with standard shielding materials, such as concrete....

  5. Anomalous Insulator-Metal Transition in Boron Nitride-Graphene Hybrid Atomic Layers

    Science.gov (United States)

    2012-08-13

    Juan de la Cierva” pro- gram (JCI-2010-08156), Spanish MICINN (FIS2010-21282- C02-01 and PIB2010US-00652), ACI-Promociona (ACI2009- 1036), “ Grupos ...percolation through metallic graphene networks and hopping conduction between edge states on randomly distributed insulating h-BN domains. REPORT...Tallahassee, Florida 32310, USA 3Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de Fı́sica de Materiales, Centro de Fı́sica

  6. Theoretical simulations of atomic and polyatomic bombardment of an organic overlayer on a metallic substrate

    CERN Document Server

    Krantzman, K D; Delcorte, A; Garrison, B J

    2003-01-01

    Our previous molecular dynamics simulations on initial test systems have laid the foundation for understanding some of the effects of polyatomic bombardment. In this paper, we describe simulations of the bombardment of a more realistic model system, an overlayer of sec-butyl-terminated polystyrene tetramers on a Ag left brace 1 1 1 right brace substrate. We have used this model system to study the bombardment with Xe and SF sub 5 projectiles at kinetic energies ranging from 0.50 to 5.0 keV. SF sub 5 sputters more molecules than Xe, but a higher percentage of these are damaged rather than ejected intact when the bombarding energy is greater than 0.50 keV. Therefore, at energies comparable to experimental values, the efficiency, measured as the yield-to-damage ratio, is greater with Xe than SF sub 5. Stable and intact molecules are generally produced by upward moving substrate atoms, while fragments are produced by the upward and lateral motion of reflected projectile atoms and fragments from the target molecul...

  7. Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C24 fullerene: A DFT study

    Science.gov (United States)

    Zhang, Yafei; Cheng, Xinlu

    2018-04-01

    The hydrogen storage behavior of alkali and alkaline-earth metal (AM = Li, Na, K, Mg, Ca) atoms decorated C24 fullerene was investigated by using density functional theory (DFT) study. Our results indicate that the AM atoms prefer to adsorb atop the center of tetragon of C24 fullerene with the largest binding energy than other possible adsorption sites. Moreover, the hydrogen storage gravimetric density of 24H2/6Li/C24, 24H2/6Na/C24 and 36H2/6Ca/C24 configurations reaches up to 12.7 wt%, 10.1 wt% and 12 wt%, higher than the year 2020 target from the US department of energy (DOE). Also, the average adsorption energies of H2 molecules of the 24H2/6Li/C24, 24H2/6Na/C24 and 36H2/6Ca/C24 configurations are -0.198 eV/H2, -0.164 eV/H2 and -0.138 eV/H2, locate the desirable range under the physical adsorption at near ambient conditions. These findings will have important implications on designing new hydrogen storage materials in the future.

  8. Probing and Manipulating the Interfacial Defects of InGaAs Dual-Layer Metal Oxides at the Atomic Scale.

    Science.gov (United States)

    Wu, Xing; Luo, Chen; Hao, Peng; Sun, Tao; Wang, Runsheng; Wang, Chaolun; Hu, Zhigao; Li, Yawei; Zhang, Jian; Bersuker, Gennadi; Sun, Litao; Pey, Kinleong

    2018-01-01

    The interface between III-V and metal-oxide-semiconductor materials plays a central role in the operation of high-speed electronic devices, such as transistors and light-emitting diodes. The high-speed property gives the light-emitting diodes a high response speed and low dark current, and they are widely used in communications, infrared remote sensing, optical detection, and other fields. The rational design of high-performance devices requires a detailed understanding of the electronic structure at this interface; however, this understanding remains a challenge, given the complex nature of surface interactions and the dynamic relationship between the morphology evolution and electronic structures. Herein, in situ transmission electron microscopy is used to probe and manipulate the structural and electrical properties of ZrO 2 films on Al 2 O 3 and InGaAs substrate at the atomic scale. Interfacial defects resulting from the spillover of the oxygen-atom conduction-band wavefunctions are resolved. This study unearths the fundamental defect-driven interfacial electric structure of III-V semiconductor materials and paves the way to future high-speed and high-reliability devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Local atomic and electronic structure in glassy metallic alloys. Final report, March 1, 1979-May 31, 1982

    International Nuclear Information System (INIS)

    Messmer, R.P.; Wong, J.

    1982-01-01

    The research results reported, represent the first coordinated experimental-theoretical effort to arrive at important local atomic and electronic structure information in glassy alloys. During the three years covered by the contract, significant experimental and theoretical developments have taken place both in the general technical community and at General Electric which have had an important impact on the approach to this problem. This is particularly true in the theoretical area where two important advances, the development of a general Xα-LCAO approach, and the development of a general and accurate effective potential approach for density functional methods, have allowed us to construct a new computational capability which combines these two advances. Two subsections briefly review the experimental and theoretical technical developments, respectively. These developments have changed initial perspectives regarding research on local atomic and electronic structure in glassy metallic alloys. Section II presents a synopsis of our accomplishments during the contract period and Section III contains a more detailed discussion of some of these accomplishments, namely those portions of the work which have been published or submitted for publication at the time of writing this final report

  10. Studying nearest neighbor correlations by atom probe tomography (APT) in metallic glasses as exemplified for Fe40Ni40B20 glassy ribbons

    KAUST Repository

    Shariq, Ahmed

    2012-01-01

    A next nearest neighbor evaluation procedure of atom probe tomography data provides distributions of the distances between atoms. The width of these distributions for metallic glasses studied so far is a few Angstrom reflecting the spatial resolution of the analytical technique. However, fitting Gaussian distributions to the distribution of atomic distances yields average distances with statistical uncertainties of 2 to 3 hundredth of an Angstrom. Fe 40Ni40B20 metallic glass ribbons are characterized this way in the as quenched state and for a state heat treated at 350 °C for 1 h revealing a change in the structure on the sub-nanometer scale. By applying the statistical tool of the χ2 test a slight deviation from a random distribution of B-atoms in the as quenched sample is perceived, whereas a pronounced elemental inhomogeneity of boron is detected for the annealed state. In addition, the distance distribution of the first fifteen atomic neighbors is determined by using this algorithm for both annealed and as quenched states. The next neighbor evaluation algorithm evinces a steric periodicity of the atoms when the next neighbor distances are normalized by the first next neighbor distance. A comparison of the nearest neighbor atomic distribution for as quenched and annealed state shows accumulation of Ni and B. Moreover, it also reveals the tendency of Fe and B to move slightly away from each other, an incipient step to Ni rich boride formation. © 2011 Elsevier B.V.

  11. Metal concentrations in scleractinean corals determined by instrumental neutron activation analysis and atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Gomez Saunders, M.; Montero Cabrera, M.E.; Herrera Peraza, E.F.; Castellon Insua, L.; Gonzalez Labrada, K.; Lopez Reyes, M.C.

    1997-01-01

    Five species of scleractinean corals, extracted from the Northern Havana reef, were studied by INAA and AAS. Selected specimens were sectioned in 'foot', 'enter' and 'head' parts before pulverization procedure. INAA for different irradiation and decay time regimes in a reactor allowed the determination of: Na, Mg, Al, Cl, Sc, Cr, Co, Th, Lu, Eu, Ce, Hf, La and Sr. AAS was performed in a Pye Unicam Model 929 spectrometer. Cu, Mn, Ni, Zn, and Fe were detected. Ca concentration in all species was also established. Obtained Metal-Calcium ratios for Sr, Cu, Zn, Cr, Co, Fe, Mn, Ni and Sc are compared with reported values. (author)

  12. Determination of some inorganic metals in edible vegetable oils by inductively coupled plasma atomic emission spectroscopy (ICP-AES

    Directory of Open Access Journals (Sweden)

    Musa Özcan, M.

    2008-09-01

    Full Text Available Seventeen edible vegetable oils were analyzed spectrometrically for their metal (Cu, Fe, Mn, Co, Cr, Pb, Cd, Ni, and Zn contents. Toxic metals in edible vegetable oils were determined by Inductively Coupled Plasma Atomic Emission Spectrometry (ICP-AES. The highest metal concentrations were measured as 0.0850, 0.0352, 0.0220, 0.0040, 0.0010, 0.0074, 0.0045, 0.0254 and 0.2870 mg/kg for copper in almond oil, for iron in corn oil-(c, for manganese in soybean oil, for cobalt in sunflower oil-(b and almond oil, for chromium in almond oil, for lead in virgin olive oil, for cadmium in sunflower oil-(e, for nickel almond oil and for zinc in almond oil respectively. The method for determining toxic metals in edible vegetable oils by using ICP-AES is discussed. The metals were extracted from low quantities of oil (2-3 g with a 10% nitric acid solution. The extracted metal in acid solution can be injected into the ICPAES. The proposed method is simple and allows the metals to be determined in edible vegetable oils with a precision estimated below 10% relative standard deviation (RSD for Cu, 5% for Fe, 15% for Mn, 8% for Co, 10% for Cr, 20% for Pb, 5% for Cd, 16% for Ni and 11% for Zn.En este estudio se analizó espectrométricamente el contenido en metales (Cu, Fe, Mn, Co, Cr, Pb, Cd, Ni, and Zn de 17 aceites vegetales comestibles mediante ICP-AES. Las concentaciones más elevadas se encontraron para el cobre en el aceite de almendra (0.0850 mg/kg, para el hierro en el aceite de maiz(c,(0.0352 mg/kg, para el manganeso en el aceite de soja (0.0220 mg/kg, para el cobalto en el aceite de girasol (b (0.0040 mg/kg, para el cromo en el aceite de almendra (0.0010 mg/kg, para el plomo en el aceite de oliva virgen (0.0074 mg/kg, para el cadmio en el aceite de girasol (e (0.0045 mg/kg, para el niquel en el aceite de almendra (0.0254 mg/kg y para el zincen el aceite de almendra (0.2870 mg/kg. Los metales se extrajeron a partir de bajas cantidades de aceite (2-3 g, con

  13. Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni

    Energy Technology Data Exchange (ETDEWEB)

    López-Moreno, S., E-mail: sinlopez@uacam.mx [Centro de Investigación en Corrosión, Universidad Autónoma de Campeche, Av. Héroe de Nacozari 480, Campeche, Campeche 24029 (Mexico); Romero, A. H. [Physics Department, West Virginia University, Morgantown, West Virginia 26506-6315 (United States)

    2015-04-21

    Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O{sub 2} molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.

  14. Engineering giant magnetic anisotropy in single-molecule magnets by dimerizing heavy transition-metal atoms

    Science.gov (United States)

    Qu, Jiaxing; Hu, Jun

    2018-05-01

    The search for single-molecule magnets with large magnetic anisotropy energy (MAE) is essential for the development of molecular spintronics devices for use at room temperature. Through systematic first-principles calculations, we found that an Os–Os or Ir–Ir dimer embedded in the (5,5‧-Br2-salophen) molecule gives rise to a large MAE of 41.6 or 51.4 meV, respectively, which is large enough to hold the spin orientation at room temperature. Analysis of the electronic structures reveals that the top Os and Ir atoms play the most important part in the total spin moments and large MAEs of the molecules.

  15. Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni

    Science.gov (United States)

    López-Moreno, S.; Romero, A. H.

    2015-04-01

    Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.

  16. Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni

    International Nuclear Information System (INIS)

    López-Moreno, S.; Romero, A. H.

    2015-01-01

    Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O 2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered

  17. Production of Hydrated Metal Ions by Fast Ion or Atom Beam Sputtering. Collision-Induced Dissociation and Successive Hydration Energies of Gaseous Cu+ with 1-4 Water Molecules

    NARCIS (Netherlands)

    Magnera, Thomas F.; David, Donald E.; Stulik, Dusan; Orth, Robert G.; Jonkman, Harry T.; Michl, Josef

    1989-01-01

    Low-temperature sputtering of frozen aqueous solutions of metal salts, of hydrated crystalline transition-metal salts, of frosted metal surfaces, and of frosted metal salts with kiloelectronvolt energy rare gas atoms or ions produces copious amounts of cluster ions, among which M+(H2O)n and/or

  18. The atomic-scale nucleation mechanism of NiTi metallic glasses upon isothermal annealing studied via molecular dynamics simulations.

    Science.gov (United States)

    Li, Yang; Li, JiaHao; Liu, BaiXin

    2015-10-28

    Nucleation is one of the most essential transformation paths in phase transition and exerts a significant influence on the crystallization process. Molecular dynamics simulations were performed to investigate the atomic-scale nucleation mechanisms of NiTi metallic glasses upon devitrification at various temperatures (700 K, 750 K, 800 K, and 850 K). Our simulations reveal that at 700 K and 750 K, nucleation is polynuclear with high nucleation density, while at 800 K it is mononuclear. The underlying nucleation mechanisms have been clarified, manifesting that nucleation can be induced either by the initial ordered clusters (IOCs) or by the other precursors of nuclei evolved directly from the supercooled liquid. IOCs and other precursors stem from the thermal fluctuations of bond orientational order in supercooled liquids during the quenching process and during the annealing process, respectively. The simulation results not only elucidate the underlying nucleation mechanisms varied with temperature, but also unveil the origin of nucleation. These discoveries offer new insights into the devitrification mechanism of metallic glasses.

  19. Metal and trace element assessment of estuary sediments from Santos, Brazil, by neutron activation and atomic absorption techniques

    International Nuclear Information System (INIS)

    Amorim, Eduardo P.; Favaro, Deborah I.T.; Berbel, Glaucia B.B.; Braga, Elisabete S.

    2007-01-01

    In order to better understanding geochemical and environmental processes and their possible changes due to anthropogenic activities trace metal analyses and their distribution in marine sediments are commonly undertaken. The present study reports result concerning the distribution of some major, trace and rare earth elements in the Santos estuarine marine sediments. Thirteen bottom sediment samples (SV0501 to SV0513) were collected in this estuary, including regions of Sao Vicente, Santos, Cubatao, Vicente de Carvalho and Santos' Bay, in the summer of 2005. Multielemental analysis was carried out by instrumental neutron activation analysis (INAA). For total mercury determination cold vapor atomic absorption technique (CV AAS) was employed. In both cases methodology validation was performed by certified reference material analyses. The results obtained for multielemental concentrations in the sediment samples were compared with NASC (North American Shale Composite) values. The concentration values obtained for As and metals Cr, Hg and Zn in the sediment samples were compared to Canadian Council of Minister of the Environment (CCME) oriented values (TEL and PEL values). In general, the samples located near the Cubatao region showed higher concentrations for all elements analyzed probably due to the high impact of industrial activities. (author)

  20. Metal and trace element assessment of estuary sediments from Santos, Brazil, by neutron activation and atomic absorption techniques

    Energy Technology Data Exchange (ETDEWEB)

    Amorim, Eduardo P.; Favaro, Deborah I.T. [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)]. E-mails: ducamorim@yahoo.com.br; defavaro@ipen.br; Berbel, Glaucia B.B.; Braga, Elisabete S. [Universidade de Sao Paulo (USP), SP (Brazil). Inst. Oceanografico. Lab. de Nutrientes, Micronutrientes e Tracos nos Oceanos - LABNUT]. E-mail: edsbraga@usp.br

    2007-07-01

    In order to better understanding geochemical and environmental processes and their possible changes due to anthropogenic activities trace metal analyses and their distribution in marine sediments are commonly undertaken. The present study reports result concerning the distribution of some major, trace and rare earth elements in the Santos estuarine marine sediments. Thirteen bottom sediment samples (SV0501 to SV0513) were collected in this estuary, including regions of Sao Vicente, Santos, Cubatao, Vicente de Carvalho and Santos' Bay, in the summer of 2005. Multielemental analysis was carried out by instrumental neutron activation analysis (INAA). For total mercury determination cold vapor atomic absorption technique (CV AAS) was employed. In both cases methodology validation was performed by certified reference material analyses. The results obtained for multielemental concentrations in the sediment samples were compared with NASC (North American Shale Composite) values. The concentration values obtained for As and metals Cr, Hg and Zn in the sediment samples were compared to Canadian Council of Minister of the Environment (CCME) oriented values (TEL and PEL values). In general, the samples located near the Cubatao region showed higher concentrations for all elements analyzed probably due to the high impact of industrial activities. (author)

  1. Atomic scale modeling of twinning in hexagonal metals: germination and migration of disconnections in zirconium, titanium and magnesium

    International Nuclear Information System (INIS)

    Mackain, Olivier

    2017-01-01

    We perform an atomic scale study of twinning in three hexagonal close packed metals: zirconium, titanium and magnesium. For that, we use two energetic models, an empirical potential suited for the study of zirconium and ab initio calculations in order to compare the three metals. The study of perfect twin boundaries shows that their surface energies are not relevant to predict which twin system is going to activate experimentally. We study nucleation and then migration of disconnections, that is to say interfacial dislocations whose glide along twin plane leads to twin thickening. We show that disconnections nucleation, rather than their migration, is the rate limiting step of twin thickening. In particular, by developing a coupling with elastic theory, we extract the core energies of each disconnection. With this method we prove that for a given twin system, the disconnection with the lowest formation energy is always the one compatible with twin mode observed experimentally, even if its elastic energy is higher. Finally, we construct the preliminary elements of a model considering the effect of stress on nucleation of disconnection. (author) [fr

  2. Optical and Excitonic Properties of Atomically Thin Transition-Metal Dichalcogenides

    Science.gov (United States)

    Berkelbach, Timothy C.; Reichman, David R.

    2018-03-01

    Starting with the isolation of a single sheet of graphene, the study of layered materials has been one of the most active areas of condensed matter physics, chemistry, and materials science. Single-layer transition-metal dichalcogenides are direct-gap semiconducting analogs of graphene that exhibit novel electronic and optical properties. These features provide exciting opportunities for the discovery of both new fundamental physical phenomena as well as innovative device platforms. Here, we review the progress associated with the creation and use of a simple microscopic framework for describing the optical and excitonic behavior of few-layer transition-metal dichalcogenides, which is based on symmetry, band structure, and the effective interactions between charge carriers in these materials. This approach provides an often quantitative account of experiments that probe the physics associated with strong electron–hole interactions in these quasi two-dimensional systems and has been successfully employed by many groups to both describe and predict emergent excitonic behavior in these layered semiconducting systems.

  3. Magnetic field dependence of the superconducting proximity effect in a two atomic layer thin metallic film

    Energy Technology Data Exchange (ETDEWEB)

    Caminale, Michael; Leon Vanegas, Augusto A.; Stepniak, Agnieszka; Oka, Hirofumi; Fischer, Jeison A.; Sander, Dirk; Kirschner, Juergen [Max-Planck-Institut fuer Mikrostrukturphysik, Halle (Germany)

    2015-07-01

    The intriguing possibility to induce superconductivity in a metal, in direct contact with a superconductor, is under renewed interest for applications and for fundamental aspects. The underlying phenomenon is commonly known as proximity effect. In this work we exploit the high spatial resolution of scanning tunneling spectroscopy at sub-K temperatures and in magnetic fields. We probe the differential conductance along a line from a superconducting 9 ML high Pb nanoisland into the surrounding two layer thin Pb/Ag wetting layer on a Si(111) substrate. A gap in the differential conductance indicates superconductivity of the Pb island. We observe an induced gap in the wetting layer, which decays with increasing distance from the Pb island. This proximity length is 21 nm at 0.38 K and 0 T. We find a non-trivial dependence of the proximity length on magnetic field. Surprisingly, we find that the magnetic field does not affect the induced superconductivity up to 0.3 T. However, larger fields of 0.6 T suppress superconductivity in the wetting layer, where the Pb island still remains superconducting. We discuss the unexpected robustness of induced superconductivity in view of the high electronic diffusivity in the metallic wetting layer.

  4. Temperature-Dependent Physical and Memory Characteristics of Atomic-Layer-Deposited RuOx Metal Nanocrystal Capacitors

    Directory of Open Access Journals (Sweden)

    S. Maikap

    2011-01-01

    Full Text Available Physical and memory characteristics of the atomic-layer-deposited RuOx metal nanocrystal capacitors in an n-Si/SiO2/HfO2/RuOx/Al2O3/Pt structure with different postdeposition annealing temperatures from 850–1000°C have been investigated. The RuOx metal nanocrystals with an average diameter of 7 nm and a highdensity of 0.7 × 1012/cm2 are observed by high-resolution transmission electron microscopy after a postdeposition annealing temperature at 1000°C. The density of RuOx nanocrystal is decreased (slightly by increasing the annealing temperatures, due to agglomeration of multiple nanocrystals. The RuO3 nanocrystals and Hf-silicate layer at the SiO2/HfO2 interface are confirmed by X-ray photoelectron spectroscopy. For post-deposition annealing temperature of 1000°C, the memory capacitors with a small equivalent oxide thickness of ~9 nm possess a large hysteresis memory window of >5 V at a small sweeping gate voltage of ±5 V. A promising memory window under a small sweeping gate voltage of ~3 V is also observed due to charge trapping in the RuOx metal nanocrystals. The program/erase mechanism is modified Fowler-Nordheim (F-N tunneling of the electrons and holes from Si substrate. The electrons and holes are trapped in the RuOx nanocrystals. Excellent program/erase endurance of 106 cycles and a large memory window of 4.3 V with a small charge loss of ~23% at 85°C are observed after 10 years of data retention time, due to the deep-level traps in the RuOx nanocrystals. The memory structure is very promising for future nanoscale nonvolatile memory applications.

  5. 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

  6. Atomic layer deposition of metal oxide by non-aqueous sol-gel chemistry =

    Science.gov (United States)

    Marichy, Catherine

    O trabalho apresentado neste manuscrito foi desenvolvido no ambito do programa doutoral intitulado “Deposicao de Camadas Atomicas (ALD) de oxido de metais por sol-gel nao-aquoso”. O objectivo deste trabalho foi a preparacao de hetero-estruturas funcionais por ALD e a sua caracterizacao. Foi desenvolvido um novo processo de deposicao de oxido de estanho a temperatura baixa-moderada, utilizando um metodo ALD nao-aquoso, o qual foi aplicado com sucesso ao revestimento controlado das paredes internas e externas de nanotubos de carbono. Uma vez que a preparacao de nanomateriais funcionais requer uma elevada exatidao do processo de deposicao, foi demonstrada a deposicao precisa de filmes que se adaptem a forma do substrato ou de filmes nano-estruturados constituidos por particulas em varios substratos. Alem disso, foram depositados com grande exatidao varios oxidos de metal em nanotubos de carbono e demonstrou-se a possibilidade de ajustar o revestimento feito por ALD atraves do controlo da funcionalizacao da superficie do substrato nano-estruturado de carbono. As hetero-estruturas obtidas foram posteriormente aplicadas como sensores de gases. O melhoramento verificado na sensibilidade foi atribuido a formacao de heterojuncoes p-n entre o filme de oxido de metais e o suporte. O trabalho desenvolvido tendo como objetivo o controlo do revestimento por ALD atraves da funcionalizacao da superficie do suporte e certamente de interesse para o design de hetero-estruturas funcionais baseadas em substratos de carbono. De facto, durante o ultimo periodo do programa de doutoramento, este conceito foi alargado a funcionalizacao e revestimento com oxidos de metal de fibras de carbono preparadas por “electrospinning”, de forma a melhorar a estabilidade e a atividade eletrocatalitica de catalisadores a base de Pt. Este trabalho foi realizado maioritariamente na Universidade de Aveiro mas tambem na Universidade Nacional de Seul e beneficiou de varias colaboracoes internacionais

  7. Solvent extraction with thiothenoyltrifluoroacetone and fluorined β-diketones for the determination of metal traces in waters by atomic absorption spectroscopy

    International Nuclear Information System (INIS)

    Jauniaux, M.; Meyer, M. de; Lejeune, W.; Levert, J.M.

    1975-01-01

    A method is described for the determination of metal elements: aluminium, cadmium, copper, iron, lead and zinc as traces in water. The elements are extracted as metal chelates of fluorinated (β-ketones (trifluoracetyl-acetone, thenoyl trifluoroacetone) or thiothenoyl trifluoroacetone with ethyle propionate. They are measured by atomic absorption spectroscopy of the organic extraction. The calibration curves are linear between 0 and 100 μg/l at least. Sensitivities vary from 1 PPB to about 10 PPB according to the metals. The method can be applied for other elements. (author)

  8. Promotion of atomic hydrogen recombination as an alternative to electron trapping for the role of metals in the photocatalytic production of H2.

    Science.gov (United States)

    Joo, Ji Bong; Dillon, Robert; Lee, Ilkeun; Yin, Yadong; Bardeen, Christopher J; Zaera, Francisco

    2014-06-03

    The production of hydrogen from water with semiconductor photocatalysts can be promoted by adding small amounts of metals to their surfaces. The resulting enhancement in photocatalytic activity is commonly attributed to a fast transfer of the excited electrons generated by photon absorption from the semiconductor to the metal, a step that prevents deexcitation back to the ground electronic state. Here we provide experimental evidence that suggests an alternative pathway that does not involve electron transfer to the metal but requires it to act as a catalyst for the recombination of the hydrogen atoms made via the reduction of protons on the surface of the semiconductor instead.

  9. Investigation of the powder loading of gas-atomized Ti6Al4V powder using an ‘in-house’ binder for metal injection moulding

    CSIR Research Space (South Africa)

    Seerane, MN

    2013-10-01

    Full Text Available Powder loading is one of the most critical factors in metal injection moulding (MIM) technology. It largely determines the success or failure of the subsequent MIM processes. A gas-atomized Ti6Al4V powder was investigated to determine an optimum...

  10. Analysis of an Air Conditioning Coolant Solution for Metal Contamination Using Atomic Absorption Spectroscopy: An Undergraduate Instrumental Analysis Exercise Simulating an Industrial Assignment

    Science.gov (United States)

    Baird, Michael J.

    2004-01-01

    A real-life analytical assignment is presented to students, who had to examine an air conditioning coolant solution for metal contamination using an atomic absorption spectroscopy (AAS). This hands-on access to a real problem exposed the undergraduate students to the mechanism of AAS, and promoted participation in a simulated industrial activity.

  11. Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; García Lastra, Juan Maria; Lopez, M. J.

    2010-01-01

    The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium, and chromium) intercalated between parallel benzene molecules have been studied by time-dependent density functional theory (TDDFT) and many-body perturbation theory. Sandwiches with different number...

  12. Plasma-assisted atomic layer deposition of TiN/Al2O3 stacks for metal-oxide-semiconductor capacitor applications

    NARCIS (Netherlands)

    Hoogeland, D.; Jinesh, K.B.; Roozeboom, F.; Besling, W.F.A.; Sanden, van de M.C.M.; Kessels, W.M.M.

    2009-01-01

    By employing plasma-assisted atomic layer deposition, thin films of Al2O3 and TiN are subsequently deposited in a single reactor at a single substrate temperature with the objective of fabricating high-quality TiN/Al2O3 / p-Si metal-oxide-semiconductor capacitors. Transmission electron microscopy

  13. Atomic absorption spectrophotometry for the determination of metallic impurities in coal

    International Nuclear Information System (INIS)

    Silva, M.J.S.F. da.

    1983-06-01

    The Brazilian Energetic Alternative Program expects the reduction of our dependence on foreign energy sources, through replacing fuel oil by mineral coal. Its gasification by means of nuclear energy must be also considered. However, the intensive burning of coal leads to serious environmental problems. During its combustion the release, to atmosphere, of toxic elements such as As, Hg, Pb, Sb, Se, Cd, Zn and others is of great concern. Increase in atmospheric pollution will take place by burning increased amounts of coal. In addition, some of those elements are concentrated in fly ashes. The determination of impurities in coal is also important for the Figueiras Project in the Nuclebras Mineral Prospection Program. Hence, it is important to have reliable analytical methods which can monitor inorganic constituents at various stages of coal production and utilization. The atomic absorption spectrophotometry is a suitable analytical technique to determine pollutants in coal because it is sensitive, simple, economic and cover a large range of concentrations. The need of a previous treatment of the sample is overcome by using an acid attack (HNO 3 + HClO 4 + HF) which has proved to be rapid and efficient. (Author) [pt

  14. Determination of Heavy Metals and Radioactive Elements in Alluvial Soil using Atomic Absorption and Gamma Spectroscopy

    International Nuclear Information System (INIS)

    Hamed, S.S.; Walley EI Dine, N.; Soliman, S.I.; Moussa, W.M.

    2008-01-01

    The paper describes some methods dealing with measurements of some heavy and radioactive elements (U, Th and K) in Egyptian cultivated soil samples. Samples were collected from Toshka area. Also, soil and plant samples were collected from Kalube and EI - Gabal EI - Asfar to compare the obtained results from both region. Flame atomic absorption spectrometry (FAAS),Neutron activation analysis (INAA) and Natural radioactivity techniques were followed. FAAS and INAA techniques agreed fairly well for the compared elements Co,Zn and Fe which determined by the two techniques. Also for K which was determined by FAAS and natural radioactivity. It was found that the concentration range in soil samples for Co, Fe, K and Zn lies between 4.18 and 29.2 μg/g, 3.0 and 3.8 mg/g, 3.49 and 13.28 mg/g and 120 and 663 μg/g respectively while in plant samples the concentration of Co was from 3.02 to 4.02 μg/g, Fe from 1.18 to 1.35 mg/g and Zn from 29.63 to 73.02 μg/g

  15. 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.

  16. Supersonic pulsed free-jet of atoms and molecules of refractory metals: laser induced fluorescence spectroscopic studies on zirconium atoms and zirconium oxide molecules

    International Nuclear Information System (INIS)

    Nakhale, S.G.

    2004-11-01

    The experimental setup for generating supersonic pulsed free-jet containing atoms and molecules of refractory nature has been built. The technique of laser vaporization in conjunction with supersonic cooling is used to generate these species. The cooled atoms and molecules in supersonic free-jet are probed by laser induced fluorescence spectroscopy. In particular, the technique has been used to perform low-resolution laser induced fluorescence spectroscopy, limited by laser linewidth, on cold Zr atoms and ZrO molecules. The translational temperatures of ∼ 26.5 K and the rotational temperatures of ∼ 81 K have been achieved. It is possible to achieve the Doppler width of few tens of MHz allowing it to perform high-resolution spectroscopy on these atomic and molecular species. Also because of low rotational temperature of molecules the spectral congestion is greatly reduced. In general, this technique can be applied to perform spectroscopy on atoms and molecules of refractory nature. (author)

  17. Single d-metal atoms on F(s) and F(s+) defects of MgO(001): a theoretical study across the periodic table.

    Science.gov (United States)

    Neyman, Konstantin M; Inntam, Chan; Matveev, Alexei V; Nasluzov, Vladimir A; Rösch, Notker

    2005-08-24

    Single d-metal atoms on oxygen defects F(s) and F(s+) of the MgO(001) surface were studied theoretically. We employed an accurate density functional method combined with cluster models, embedded in an elastic polarizable environment, and we applied two gradient-corrected exchange-correlation functionals. In this way, we quantified how 17 metal atoms from groups 6-11 of the periodic table (Cu, Ag, Au; Ni, Pd, Pt; Co, Rh, Ir; Fe, Ru, Os; Mn, Re; and Cr, Mo, W) interact with terrace sites of MgO. We found bonding with F(s) and F(s+) defects to be in general stronger than that with O2- sites, except for Mn-, Re-, and Fe/F(s) complexes. In M/F(s) systems, electron density is accumulated on the metal center in a notable fashion. The binding energy on both kinds of O defects increases from 3d- to 4d- to 5d-atoms of a given group, at variance with the binding energy trend established earlier for the M/O2- complexes, 4d period, group 7 atoms are slightly destabilized compared to their group 6 congeners in both the F(s) and F(s+) complexes; for later transition elements, the binding energy increases gradually up to group 10 and finally decreases again in group 11, most strongly on the F(s) site. This trend is governed by the negative charge on the adsorbed atoms. We discuss implications for an experimental detection of metal atoms on oxide supports based on computed core-level energies.

  18. Atomic scale modeling of defect production and microstructure evolution in irradiated metals

    Energy Technology Data Exchange (ETDEWEB)

    Diaz de la Rubia, T.; Soneda, N.; Shimomura, Y. [Lawrence Livermore National Lab., CA (United States)] [and others

    1997-04-01

    Irradiation effects in materials depend in a complex way on the form of the as-produced primary damage state and its spatial and temporal evolution. Thus, while collision cascades produce defects on a time scale of tens of picosecond, diffusion occurs over much longer time scales, of the order of seconds, and microstructure evolution over even longer time scales. In this report the authors present work aimed at describing damage production and evolution in metals across all the relevant time and length scales. They discuss results of molecular dynamics simulations of displacement cascades in Fe and V. They show that interstitial clusters are produced in cascades above 5 keV, but not vacancy clusters. Next, they discuss the development of a kinetic Monte Carlo model that enables calculations of damage evolution over much longer time scales (1000`s of s) than the picosecond lifetime of the cascade. They demonstrate the applicability of the method by presenting predictions on the fraction of freely migrating defects in {alpha}Fe during irradiation at 600 K.

  19. Heat capacity measurements of atoms and molecules adsorbed on evaporated metal films

    International Nuclear Information System (INIS)

    Kenny, T.W.

    1989-05-01

    Investigations of the properties of absorbed monolayers have received great experimental and theoretical attention recently, both because of the importance of surface processes in practical applications such as catalysis, and the importance of such systems to the understanding of the fundamentals of thermodynamics in two dimensions. We have adapted the composite bolometer technology to the construction of microcalorimeters. For these calorimeters, the adsorption substrate is an evaporated film deposited on one surface of an optically polished sapphire wafer. This approach has allowed us to make the first measurements of the heat capacity of submonolayer films of 4 He adsorbed on metallic films. In contrast to measurements of 4 He adsorbed on all other insulating substrates, we have shown that 4 He on silver films occupies a two-dimensional gas phase over a broad range of coverages and temperatures. Our apparatus has been used to study the heat capacity of Indium flakes. CO multilayers, 4 He adsorbed on sapphire and on Ag films and H 2 adsorbed on Ag films. The results are compared with appropriate theories. 68 refs., 19 figs

  20. Atomic scale modeling of defect production and microstructure evolution in irradiated metals

    International Nuclear Information System (INIS)

    Diaz de la Rubia, T.; Soneda, N.; Shimomura, Y.

    1997-01-01

    Irradiation effects in materials depend in a complex way on the form of the as-produced primary damage state and its spatial and temporal evolution. Thus, while collision cascades produce defects on a time scale of tens of picosecond, diffusion occurs over much longer time scales, of the order of seconds, and microstructure evolution over even longer time scales. In this report the authors present work aimed at describing damage production and evolution in metals across all the relevant time and length scales. They discuss results of molecular dynamics simulations of displacement cascades in Fe and V. They show that interstitial clusters are produced in cascades above 5 keV, but not vacancy clusters. Next, they discuss the development of a kinetic Monte Carlo model that enables calculations of damage evolution over much longer time scales (1000's of s) than the picosecond lifetime of the cascade. They demonstrate the applicability of the method by presenting predictions on the fraction of freely migrating defects in αFe during irradiation at 600 K

  1. Voltage linearity modulation and polarity dependent conduction in metal-insulator-metal capacitors with atomic-layer-deposited Al{sub 2}O{sub 3}/ZrO{sub 2}/SiO{sub 2} nano-stacks

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Bao; Liu, Wen-Jun; Wei, Lei; Zhang, David Wei; Jiang, Anquan; Ding, Shi-Jin, E-mail: sjding@fudan.edu.cn [State Key Laboratory of ASIC and System, School of Microelectronics, Fudan University, Shanghai 200433 (China)

    2015-07-07

    Excellent voltage linearity of metal-insulator-metal (MIM) capacitors is highly required for next generation radio frequency integration circuits. In this work, employing atomic layer deposition technique, we demonstrated how the voltage linearity of MIM capacitors was modulated by adding different thickness of SiO{sub 2} layer to the nano-stack of Al{sub 2}O{sub 3}/ZrO{sub 2}. It was found that the quadratic voltage coefficient of capacitance (α) can be effectively reduced from 1279 to −75 ppm/V{sup 2} with increasing the thickness of SiO{sub 2} from zero to 4 nm, which is more powerful than increasing the thickness of ZrO{sub 2} in the Al{sub 2}O{sub 3}/ZrO{sub 2} stack. This is attributed to counteraction between the positive α for Al{sub 2}O{sub 3}/ZrO{sub 2} and the negative one for SiO{sub 2} in the MIM capacitors with Al{sub 2}O{sub 3}/ZrO{sub 2}/SiO{sub 2} stacks. Interestingly, voltage-polarity dependent conduction behaviors in the MIM capacitors were observed. For electron bottom-injection, the addition of SiO{sub 2} obviously suppressed the leakage current; however, it abnormally increased the leakage current for electron top-injection. These are ascribed to the co-existence of shallow and deep traps in ZrO{sub 2}, and the former is in favor of the field-assisted tunnelling conduction and the latter contributes to the trap-assisted tunnelling process. The above findings will be beneficial to device design and process optimization for high performance MIM capacitors.

  2. Atom-surface potentials and atom interferometry

    International Nuclear Information System (INIS)

    Babb, J.F.

    1998-01-01

    Long-range atom-surface potentials characterize the physics of many actual systems and are now measurable spectroscopically in deflection of atomic beams in cavities or in reflection of atoms in atomic fountains. For a ground state, spherically symmetric atom the potential varies as -1/R 3 near the wall, where R is the atom-surface distance. For asymptotically large distances the potential is weaker and goes as -1/R 4 due to retardation arising from the finite speed of light. This diminished interaction can also be interpreted as a Casimir effect. The possibility of measuring atom-surface potentials using atomic interferometry is explored. The particular cases studied are the interactions of a ground-state alkali-metal atom and a dielectric or a conducting wall. Accurate descriptions of atom-surface potentials in theories of evanescent-wave atomic mirrors and evanescent wave-guided atoms are also discussed. (author)

  3. Unique Reactivity of Transition Metal Atoms Embedded in Graphene to CO, NO, O₂ and O Adsorption: A First-Principles Investigation.

    Science.gov (United States)

    Chu, Minmin; Liu, Xin; Sui, Yanhui; Luo, Jie; Meng, Changgong

    2015-10-27

    Taking the adsorption of CO, NO, O₂ and O as probes, we investigated the electronic structure of transition metal atoms (TM, TM = Fe, Co, Ni, Cu and Zn) embedded in graphene by first-principles-based calculations. We showed that these TM atoms can be effectively stabilized on monovacancy defects on graphene by forming plausible interactions with the C atoms associated with dangling bonds. These interactions not only give rise to high energy barriers for the diffusion and aggregation of the embedded TM atoms to withstand the interference of reaction environments, but also shift the energy levels of TM-d states and regulate the reactivity of the embedded TM atoms. The adsorption of CO, NO, O₂ and O correlates well with the weight averaged energy level of TM-d states, showing the crucial role of interfacial TM-C interactions on manipulating the reactivity of embedded TM atoms. These findings pave the way for the developments of effective monodispersed atomic TM composites with high stability and desired performance for gas sensing and catalytic applications.

  4. Formation of cold molecules through the photo-association of cold atoms of Cesium. Existence of long range forces between between cold excited atoms of Cesium; Formation de molecules froides par photoassociation d'atomes froids de cesium. Mise en evidence de forces a longue portee entre atomes froids excites de cesium

    Energy Technology Data Exchange (ETDEWEB)

    Comparat, D

    1999-09-01

    This thesis deals with the experimental study and the theoretical interpretation of the processes involved in photo-association and the formation of cold caesium molecules. It also presents a study of the dipolar forces between a pair of cold excited caesium atoms. We present here the first photo-association experiment on cold caesium atoms: two cold atoms absorb a photon to form an excited electronically excited molecules in a rotation-vibration level. The first production of cold molecules which was realised experimentally, after the spontaneous deexcitation of the photo-associated molecules, is described, stressing the role of the potential well of the molecular states O{sub g}{sup -}(6s+6p{sub 3/2}) or 1{sub u} (6s+6p{sub 3/2}) of caesium. The detection of the formed caesium molecules is based on a two-photons resonant ionisation that creates Cs{sub 2}{sup +} ions, afterwards selectively detected. Temperatures around 20-200 {mu}K have been measured. The photo-associative spectroscopy is described on the theoretical point of view: a detailed theoretical study allows to calculate precisely the asymptotic parts of the potential curves. On the experimental point of view, we present the spectroscopy of the extern potential well of the caesium state O{sub g}{sup -}(6s+6p{sub 3/2}) and the construction of an effective potential curve of the RKR type. A unified theory of photo-association in weak field, considered as a collision assisted by laser, is developed. The cold atoms experiments allow to study and control the collision between two atoms whose mutual interaction is of the dipole-dipole type. Two different physical systems are studied: a sample of Rydberg atoms, and the photo-association process which is a laser-assisted collision. A modification of the motion of one pair of atoms makes it possible to control the bipolar forces and to choose the atoms relative speeds. (author)

  5. Thin films of copper oxide and copper grown by atomic layer deposition for applications in metallization systems of microelectronic devices

    Energy Technology Data Exchange (ETDEWEB)

    Waechtler, Thomas

    2010-05-25

    Copper-based multi-level metallization systems in today's ultralarge-scale integrated electronic circuits require the fabrication of diffusion barriers and conductive seed layers for the electrochemical metal deposition. Such films of only several nanometers in thickness have to be deposited void-free and conformal in patterned dielectrics. The envisaged further reduction of the geometric dimensions of the interconnect system calls for coating techniques that circumvent the drawbacks of the well-established physical vapor deposition. The atomic layer deposition method (ALD) allows depositing films on the nanometer scale conformally both on three-dimensional objects as well as on large-area substrates. The present work therefore is concerned with the development of an ALD process to grow copper oxide films based on the metal-organic precursor bis(trin- butylphosphane)copper(I)acetylacetonate [({sup n}Bu{sub 3}P){sub 2}Cu(acac)]. This liquid, non-fluorinated {beta}-diketonate is brought to react with a mixture of water vapor and oxygen at temperatures from 100 to 160 C. Typical ALD-like growth behavior arises between 100 and 130 C, depending on the respective substrate used. On tantalum nitride and silicon dioxide substrates, smooth films and selfsaturating film growth, typical for ALD, are obtained. On ruthenium substrates, positive deposition results are obtained as well. However, a considerable intermixing of the ALD copper oxide with the underlying films takes place. Tantalum substrates lead to a fast self-decomposition of the copper precursor. As a consequence, isolated nuclei or larger particles are always obtained together with continuous films. The copper oxide films grown by ALD can be reduced to copper by vapor-phase processes. If formic acid is used as the reducing agent, these processes can already be carried out at similar temperatures as the ALD, so that agglomeration of the films is largely avoided. Also for an integration with subsequent

  6. Determination of selected metals in urban runoff and related estuarine sediments by neutron activation and atomic absorption

    International Nuclear Information System (INIS)

    Christensen, E.R.; Guinn, V.P.; Scherfig, J.

    1977-01-01

    Pollution sources for Newport Bay, California are of a nonpoint nature. To assess the heavy metals loading of the runoff into the Bay, 18 water samples, taken during dry and rainy periods, have been analyzed for Mn, Cu, Zn, and Pb, using atomic absorption spectrometry (AAS). In addition, 7 sediment cores from the Upper Bay and 5 sediment grab samples from the Lower Bay were analyzed for Cr, Mn, Fe, Co, Cu, Zn, and Pb. Instrumental neutron activation analysis (INAA) was used for Cr, Fe, and Co, whereas Mn, Cu, and Pb were determined by AAS. Zinc was determined by both of these techniques. Three major streams pass into Newport Bay carrying: (1) agricultural and to some extent urban and residential runoff (70-90%), (2) urban runoff (10-30%), and (3) residential runoff (<5%). The levels of Zn and Pb are much higher under storm conditions, e.g., 338 μg/l Zn and 425 μg/l Pb, than during dry weather, where typical concentrations are 20 μg/l Zn and 9 μg/l Pb. For Cu there is a moderate increase from about 10 μg/l in dry weather to a maximum of 54 μg/l under storm conditions. Soil erosion appears to be responsible for high Mn values (max. 1230 μg/l) in agricultural storm runoff. The cleansing action of a storm is evidenced by high concentrations in the beginning, and much lower levels towards the end of the storm.Vertical profiles of heavy metals in sediment cores indicate that Zn and Pb are the only metals of those investigated that show clearly increased levels in the uppermost layers. Typical enrichment ratios are 2.0 for Zn and 5.5 for Pb. Maximum concentrations of Zn and Pb in sediments from the Upper Bay were 300 ppm and 132 ppm, respectively. The highest Pb value was found close to the mouth of the urban drainage channel. Dating of selected cores was carried out by the Pb-210 method. Mass injection rates into Upper Newport Bay for Zn and Pb of anthropogenic origin were estimated to be 6.0 and 6.5 tons/yr, respectively

  7. Thin films of copper oxide and copper grown by atomic layer deposition for applications in metallization systems of microelectronic devices

    Energy Technology Data Exchange (ETDEWEB)

    Waechtler, Thomas

    2010-05-25

    Copper-based multi-level metallization systems in today's ultralarge-scale integrated electronic circuits require the fabrication of diffusion barriers and conductive seed layers for the electrochemical metal deposition. Such films of only several nanometers in thickness have to be deposited void-free and conformal in patterned dielectrics. The envisaged further reduction of the geometric dimensions of the interconnect system calls for coating techniques that circumvent the drawbacks of the well-established physical vapor deposition. The atomic layer deposition method (ALD) allows depositing films on the nanometer scale conformally both on three-dimensional objects as well as on large-area substrates. The present work therefore is concerned with the development of an ALD process to grow copper oxide films based on the metal-organic precursor bis(trin- butylphosphane)copper(I)acetylacetonate [({sup n}Bu{sub 3}P){sub 2}Cu(acac)]. This liquid, non-fluorinated {beta}-diketonate is brought to react with a mixture of water vapor and oxygen at temperatures from 100 to 160 C. Typical ALD-like growth behavior arises between 100 and 130 C, depending on the respective substrate used. On tantalum nitride and silicon dioxide substrates, smooth films and selfsaturating film growth, typical for ALD, are obtained. On ruthenium substrates, positive deposition results are obtained as well. However, a considerable intermixing of the ALD copper oxide with the underlying films takes place. Tantalum substrates lead to a fast self-decomposition of the copper precursor. As a consequence, isolated nuclei or larger particles are always obtained together with continuous films. The copper oxide films grown by ALD can be reduced to copper by vapor-phase processes. If formic acid is used as the reducing agent, these processes can already be carried out at similar temperatures as the ALD, so that agglomeration of the films is largely avoided. Also for an integration with subsequent

  8. Determination of trace metals in non-conventional oilseeds and oil bearing resources by atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Anwer, T.; Kazi, T.G.; Bhanger, M.I.; Iqbal, S.; Anwar, F.

    2003-01-01

    The presence of small amount of trace metals in oil and fats is well known to produce deleterious effect. Crude oils and fat of rice bran varieties (super, 86), mango kernel and muskmelon were evaluated for the determination of Ca, Mg, and Zn by using atomic absorption spectrometric technique. Both rice bran varieties (super, 86) were found to contain high calcium content 12.72, 12.11 micro g/g respectively. In case of Mg, highest content noted in mango kernel 9.91 micro g/g and lowest concentration was in rice bran (super) 2.23 micro g/g. The concentration of Zn was high in rice bran (86) 21.0 micro g/g followed by mango kernel 14.4 micro g/g, rice bran (super) 12.20 micro g/g and muskmelon 8.71 micro g/g. The information gained in present study provides baseline for the stability of these oils. (author)

  9. Neutron activation and atomic absorption analyses of heavy metals in corals of Malaysia: historical recorders for sustainable environmental management

    International Nuclear Information System (INIS)

    Mazlin Mokhtar; Almah Awaludin; Abdul Khalik Wood; Lim Kim Shenk; Tan Pey Fang; Yasmin Mohd Hasni

    2001-01-01

    This paper reports the determination of total chromium (Cr), manganese (Mn), and zinc (Zn) in skeletons of the corals Porites sp., sediment and sea water samples taken from various locations in waters of Kedah, Johor and Labuan. Sampling was carried out around Pulau Bunting, Pulau Bidan, Pulau Telur, Pulau Songsong, all in Kedah, Pulau Burung in Labuan, and Pulau Lima in Johor. The concentrations of metals were determined using neutron activation analysis (NAA) and atomic absorption spectrophotometry (AAS). The range of concentrations of Cr, Mn and Zn in coral samples of this study were <0.2 - 1.60, 1.20 - 11.10 and 3.55 - 15.08 μg/g, respectively. Concentrations in sediment samples were Cr 0.62 - 5.19 μg/g, Mn 71.0 - 162 μg/g and Zn 28.2 - 57.8 μg/g. The levels in seawater samples were Cr 0.004 - 0.28 mg/l, Mn 0.26 - 0.33 mg/l, and Zn 0.92 - 1.56 mg/l. (Author)

  10. Evaluation of the nanotube intrinsic resistance across the tip-carbon nanotube-metal substrate junction by Atomic Force Microscopy.

    Science.gov (United States)

    Dominiczak, Maguy; Otubo, Larissa; Alamarguy, David; Houzé, Frédéric; Volz, Sebastian; Noël, Sophie; Bai, Jinbo

    2011-04-14

    Using an atomic force microscope (AFM) at a controlled contact force, we report the electrical signal response of multi-walled carbon nanotubes (MWCNTs) disposed on a golden thin film. In this investigation, we highlight first the theoretical calculation of the contact resistance between two types of conductive tips (metal-coated and doped diamond-coated), individual MWCNTs and golden substrate. We also propose a circuit analysis model to schematize the «tip-CNT-substrate» junction by means of a series-parallel resistance network. We estimate the contact resistance R of each contribution of the junction such as Rtip-CNT, RCNT-substrate and Rtip-substrate by using the Sharvin resistance model. Our final objective is thus to deduce the CNT intrinsic radial resistance taking into account the calculated electrical resistance values with the global resistance measured experimentally. An unwished electrochemical phenomenon at the tip apex has also been evidenced by performing measurements at different bias voltages with diamond tips. For negative tip-substrate bias, a systematic degradation in color and contrast of the electrical cartography occurs, consisting of an important and non-reversible increase of the measured resistance. This effect is attributed to the oxidation of some amorphous carbon areas scattered over the diamond layer covering the tip. For a direct polarization, the CNT and substrate surface can in turn be modified by an oxidation mechanism.

  11. Evaluation of the nanotube intrinsic resistance across the tip-carbon nanotube-metal substrate junction by Atomic Force Microscopy

    Directory of Open Access Journals (Sweden)

    Alamarguy David

    2011-01-01

    Full Text Available Abstract Using an atomic force microscope (AFM at a controlled contact force, we report the electrical signal response of multi-walled carbon nanotubes (MWCNTs disposed on a golden thin film. In this investigation, we highlight first the theoretical calculation of the contact resistance between two types of conductive tips (metal-coated and doped diamond-coated, individual MWCNTs and golden substrate. We also propose a circuit analysis model to schematize the «tip-CNT-substrate» junction by means of a series-parallel resistance network. We estimate the contact resistance R of each contribution of the junction such as R tip-CNT, R CNT-substrate and R tip-substrate by using the Sharvin resistance model. Our final objective is thus to deduce the CNT intrinsic radial resistance taking into account the calculated electrical resistance values with the global resistance measured experimentally. An unwished electrochemical phenomenon at the tip apex has also been evidenced by performing measurements at different bias voltages with diamond tips. For negative tip-substrate bias, a systematic degradation in color and contrast of the electrical cartography occurs, consisting of an important and non-reversible increase of the measured resistance. This effect is attributed to the oxidation of some amorphous carbon areas scattered over the diamond layer covering the tip. For a direct polarization, the CNT and substrate surface can in turn be modified by an oxidation mechanism.

  12. A peroxidase mimic with atom transfer radical polymerization activity constructed through the grafting of heme onto metal-organic frameworks.

    Science.gov (United States)

    Jiang, Wei; Pan, Yue; Yang, Jiebing; Liu, Yong; Yang, Yan; Tang, Jun; Li, Quanshun

    2018-07-01

    Atom transfer radical polymerization (ATRP) has been considered to be an efficient strategy for constructing functional macromolecules owing to its simple operation and versatile monomers, and thus it is of great significance to develop ideal catalysts with higher activity and perfect reusability. We constructed a peroxidase mimic through the grafting of heme onto metal-organic frameworks UiO-66-NH 2 (ZrMOF), namely Heme-ZrMOF. After the systematic characterization of structure, the composite Heme-ZrMOF was demonstrated to possess high peroxidase activity using 2,2'-azinobis-(3-ethylbenzthiazoline-6-sulphonate) and 3,3',5,5'-tetramethylbenzidine as substrates. The enzyme mimic was then used as catalysts in the ATRP reactions of different monomers, in which favorable monomer conversion (44.6-98.0%) and product molecular weight (8600-25,600 g/mol) could be obtained. Compared to free heme, Heme-ZrMOF could efficiently achieve the easy separation of heme from the catalytic system and facilitate the ATRP reaction in an aqueous environment to avoid the utilization of organic solvents. In conclusion, the enzyme mimic Heme-ZrMOF could be potentially used as an effective catalyst for preparing well-defined polymers with biomedical applications. Copyright © 2018 Elsevier Inc. All rights reserved.

  13. Gas atomization processing of tin and silicon modified LaNi5 for nickel-metal hydride battery applications

    Energy Technology Data Exchange (ETDEWEB)

    Ting, Jason [Iowa State Univ., Ames, IA (United States)

    1999-02-12

    Numerous researchers have studied the relevant material properties of so-called AB5 alloys for battery applications. These studies involved LaNi5 substituted alloys which were prepared using conventional cast and crush alloying techniques. While valuable to the understanding of metal hydride effects, the previous work nearly ignored the potential for alternative direct powder production methods, like high pressure gas atomization (HPGA). Thus, there is a need to understand the relationship between gas atomization processes, powder particle solidification phases, and hydrogen absorption properties of ultra fine (< 25 μm) atomized powders with high surface area for enhanced battery performance. Concurrently, development of a gas atomization nozzle that is more efficient than all current designs is needed to increase the yield of ultrafine AB5 alloy powder for further processing advantage. Gas atomization processing of the AB5 alloys was demonstrated to be effective in producing ultrafine spherical powders that were resilient to hydrogen cycling for the benefit of improving corrosion resistance in battery application. These ultrafine powders benefited from the rapid solidification process by having refined solute segregation in the microstructure of the gas atomized powders which enabled a rapid anneal treatment of the powders. The author has demonstrated the ability to produce high yields of ultrafine powder efficiently and cost effectively, using the new HPGA-III technology. Thus, the potential benefits of processing AB5 alloys using the new HPGA technology could reduce manufacturing cost of nickel-metal hydride powder. In the near future, the manufacture of AB5 alloy powders could become a continuous and rapid production process. The economic benefit of an improved AB5 production process may thereby encourage the use of nickel-metal hydride rechargeable batteries in electrical vehicle

  14. The excitation functions of 4s-4p and 3d-4p transitions in Ni atoms sputtered from metallic targets by Ar+ ions

    International Nuclear Information System (INIS)

    Dabrowski, P.; Gabla, L.; Pedrys, R.

    1981-01-01

    The intensities of spectral lines corresponding to 4s-4p and 3d-4p transitions in Ni atoms sputtered from metallic targets by Ar + ions were measured. The energy of primary ions was varied from 4 keV to 10 keV. Both single crystal and polycrystalline targets were used at various temperatures including ferromagnetic and paramagnetic phases. The excitation functions calculated from experimental data can be explained only by the assumption that the promotion of the electrons occurs during energetic binary collisions of atomic particles in the solid. (orig.)

  15. Simultaneous production of spin-polarized ions/electrons based on two-photon ionization of laser-ablated metallic atoms

    International Nuclear Information System (INIS)

    Nakajima, Takashi; Yonekura, Nobuaki; Matsuo, Yukari; Kobayashi, Tohru; Fukuyama, Yoshimitsu

    2003-01-01

    We demonstrate the simultaneous production of spin-polarized ions/electrons using two-color, two-photon ionization of laser-ablated metallic atoms. Specifically, we have applied the developed technique to laser-ablated Sr atoms, and found that the electron-spin polarization of Sr + ions, and accordingly, the spin polarization of photoelectrons is 64%±9%, which is in good agreement with the theoretical prediction we have recently reported [T. Nakajima and N. Yonekura, J. Chem. Phys. 117, 2112 (2002)]. Our experimental results open up a simple way toward the construction of a spin-polarized dual ion/electron source

  16. Study of the embedded atom method of atomistic calculations for metals and alloys: Progress report, March 1, 1987-February 28, 1988

    International Nuclear Information System (INIS)

    Johnson, R.A.

    1987-11-01

    The relationships between the physical input and output of the Embedded Atom Method (EAM) used in atomistic calculations for metals and alloys and the model functions and parameters are being investigated. An analytic fcc EAM model has been derived based on short range approximations to the input functions in EAM and has been studied both analytically and numerically for the fcc lattice. This model has been extended to longer ranges and applied to both fcc and hcp metals. The correspondence between models based on density functional theory (EAM), tight binding methods, and effective medium theory has been reported. The reasons for difficulty in applying EAM to bcc metals is under study and a new form of alloy potential which retains general properties of pure metal potentials has been developed. 8 refs

  17. The influence hydrogen atom addition has on charge switching during motion of the metal atom in endohedral Ca@C60H4 isomers

    Science.gov (United States)

    Raggi, G.; Besley, E.; Stace, A. J.

    2016-01-01

    Density functional theory has been applied in a study of charge transfer between an endohedral calcium atom and the fullerene cage in Ca@C60H4 and [Ca@C60H4]+ isomers. Previous calculations on Ca@C60 have shown that the motion of calcium within a fullerene is accompanied by large changes in electron density on the carbon cage. Based on this observation, it has been proposed that a tethered endohedral fullerene might form the bases of a nanoswitch. Through the addition of hydrogen atoms to one hemisphere of the cage it is shown that, when compared with Ca@C60, asymmetric and significantly reduced energy barriers can be generated with respect to motion of the calcium atom. It is proposed that hydrogen atom addition to a fullerene might offer a route for creating a bi-stable nanoswitch that can be fine-tuned through the selection of an appropriate isomer and number of atoms attached to the cage of an endohedral fullerene. This article is part of the themed issue ‘Fullerenes: past, present and future, celebrating the 30th anniversary of Buckminster Fullerene’. PMID:27501967

  18. Direct detection of neutral metal atoms in electron-stimulated desorption: Al from CH3O/Al(111) - velocity distribution and absolute yield

    International Nuclear Information System (INIS)

    Whitten, J.E.; Young, C.E.; Pellin, M.J.; Gruen, D.M.; Jones, P.L.

    1994-01-01

    Electron-stimulated desorption of neutral aluminum from the system CH 3 O/Al(111) has been directly monitored via quasiresonant photoionization with 193 nm excimer laser light and confirmed by two-step resonant ionization, utilizing the Al 3d 2 D manifold. Velocity distribution measurements for the neutral Al peak at ∼ 800 m/s for 1 keV incident electron energy. An absolute yield of 3.2 x 10 -6 Al atoms/electron was determined by comparison with sputtering measurements in the same apparatus. This is the first observation of electron-stimulated metal desorption from adsorbate-covered metallic surfaces

  19. Proceedings of the 4th seminar of R and D on advanced ORIENT 'strategy and technical requirement for new resource of noble metals in advanced atomic energy science'

    Energy Technology Data Exchange (ETDEWEB)

    Sasaki, Yuji; Koyama, Shinichi; Ozawa, Masaki [Japan Atomic Energy Agency, Nuclear Science and Engineering Directorate, Tokai, Ibaraki (Japan)

    2010-12-15

    The 4th Seminar of R and D on advanced ORIENT, 'Strategy and technical requirement for new resource of noble metals in advanced atomic energy science' was held in Swany hall, Rokkasho-Mura, on July 30th, 2010 organized by Japan Atomic Energy Agency. The first meeting of this seminar was held at Oarai, Ibaraki on May, 2007, the second seminar was held at Tokai, on November, 2008, and the third seminar was held at Sendai, on October, 2009. Spent nuclear fuel should be recognized as not only mass of radioactive elements but also potentially useful materials including platinum metals and rare earth elements. Taking the cooperation with universities related companies and research institutes, into consideration, we aimed at expanding and progressing the basic researches. In this seminar, there are many poster presentation included, and the useful discussion with many students are performed. This report records abstracts and figures submitted from the oral speakers in this seminar. (author)

  20. Proceedings of the 4th seminar of R and D on advanced ORIENT 'strategy and technical requirement for new resource of noble metals in advanced atomic energy science'

    International Nuclear Information System (INIS)

    Sasaki, Yuji; Koyama, Shinichi; Ozawa, Masaki

    2010-12-01

    The 4th Seminar of R and D on advanced ORIENT, 'Strategy and technical requirement for new resource of noble metals in advanced atomic energy science' was held in Swany hall, Rokkasho-Mura, on July 30th, 2010 organized by Japan Atomic Energy Agency. The first meeting of this seminar was held at Oarai, Ibaraki on May, 2007, the second seminar was held at Tokai, on November, 2008, and the third seminar was held at Sendai, on October, 2009. Spent nuclear fuel should be recognized as not only mass of radioactive elements but also potentially useful materials including platinum metals and rare earth elements. Taking the cooperation with universities related companies and research institutes, into consideration, we aimed at expanding and progressing the basic researches. In this seminar, there are many poster presentation included, and the useful discussion with many students are performed. This report records abstracts and figures submitted from the oral speakers in this seminar. (author)

  1. Correlation between catalytic activity and bonding and coordination number of atoms and molecules on transition metal surfaces: theory and experimental evidence

    International Nuclear Information System (INIS)

    Falicov, L.M.; Somorjai, G.A.

    1985-01-01

    Correlation between catalytic activity and low-energy local electronic fluctuation in transition metals is proposed. A theory and calculations are presented which indicate that maximum electronic fluctuants take place at high-coordination metal sites. Either (i) atomically rough surfaces that expose to the reactant molecules atoms with large numbers of nonmagnetic or weakly magnetic neighbors in the first or second layer at the surface or (ii) stepped and kinked surfaces are the most active in carrying out structure-sensitive catalytic reactions. The synthesis of ammonia from N 2 and H 2 over iron and rhenium surfaces, 1 H 2 / 2 H 2 exchange over stepped platinum crystal surfaces at low pressures, and the hydrogenolysis (C - C bond breaking) of isobutane at kinked platinum crystal surfaces are presented as experimental evidence in support of the theory

  2. Electron spin torque in atoms

    International Nuclear Information System (INIS)

    Hara, Takaaki; Senami, Masato; Tachibana, Akitomo

    2012-01-01

    The spin torque and zeta force, which govern spin dynamics, are studied by using monoatoms in their steady states. We find nonzero local spin torque in transition metal atoms, which is in balance with the counter torque, the zeta force. We show that d-orbital electrons have a crucial effect on these torques. Nonzero local chirality density in transition metal atoms is also found, though the electron mass has the effect to wash out nonzero chirality density. Distribution patterns of the chirality density are the same for Sc–Ni atoms, though the electron density distributions are different. -- Highlights: ► Nonzero local spin torque is found in the steady states of transition metal atoms. ► The spin steady state is realized by the existence of a counter torque, zeta force. ► D-orbital electrons have a crucial effect on the spin torque and zeta force. ► Nonzero local chiral density is found in spite of the washout by the electron mass. ► Chiral density distribution have the same pattern for Sc–Ni atoms.

  3. Heavy metal adsorptivity of calcium-alginate-modified diethylenetriamine-silica gel and its application to a flow analytical system using flame atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Mori, Masanobu; Suzuki, Toshinobu; Sugita, Tsuyoshi; Nagai, Daisuke; Hirayama, Kazuo; Onozato, Makoto; Itabashi, Hideyuki

    2014-01-01

    Highlights: • Calcium-alginate-modified dien-silica gel adsorbed multivalent metal ions. • Metal ions adsorbed on CaAD were eluted using low acidic concentrations. • Flow system with CaAD-packed column enriched metal concentrations up to 50-fold. - Abstract: This study aimed to evaluate the heavy metal adsorptivity of calcium-alginate-modified diethylenetriamine-silica gel (CaAD) and incorporate this biosorbent into a flow analytical system for heavy metal ions using flame atomic absorption spectrometry (FAAS). The biosorbent was synthesized by electrostatically coating calcium alginate onto diethylenetriamine (dien)-silica gel. Copper ion adsorption tests by a batch method showed that CaAD exhibited a higher adsorption rate compared with other biosorbents despite its low maximum adsorption capacity. Next, CaAD was packed into a 1 mL microcolumn, which was connected to a flow analytical system equipped with an FAAS instrument. The flow system quantitatively adsorbed heavy metals and enriched their concentrations. This quantitative adsorption was achieved for pH 3–4 solutions containing 1.0 × 10 −6 M of heavy metal ions at a flow rate of 5.0 mL min −1 . Furthermore, the metal ions were successfully desorbed from CaAD at low nitric acid concentrations (0.05–0.15 M) than from the polyaminecarboxylic acid chelating resin (Chelex 100). Therefore, CaAD may be considered as a biosorbent that quickly adsorbs and easily desorbs analyte metal ions. In addition, the flow system enhanced the concentrations of heavy metals such as Cu 2+ , Zn 2+ , and Pb 2+ by 50-fold. This new enrichment system successfully performed the separation and determination of Cu 2+ (5.0 × 10 −8 M) and Zn 2+ (5.7 × 10 −8 M) in a river water sample and Pb 2+ (3.8 × 10 −9 M) in a ground water sample

  4. Recent advances in on-line coupling of capillary electrophoresis to atomic absorption and fluorescence spectrometry for speciation analysis and studies of metal-biomolecule interactions

    International Nuclear Information System (INIS)

    Li Yan; Yin Xuebo; Yan Xiuping

    2008-01-01

    Speciation information is vital for the understanding of the toxicity, mobility and bioavailability of elements in environmental or biological samples. Hyphenating high resolving power of separation techniques and element-selective detectors provides powerful tools for studying speciation of trace elements in environmental and biological systems. During the last five years several novel hybrid techniques based on capillary electrophoresis (CE) and atomic spectrometry have been developed for speciation analysis and metal-biomolecule interaction study in our laboratory. These techniques include CE on-line coupled with atomic fluorescence spectrometry (AFS), chip-CE on-line coupled with AFS, CE on-line coupled with flame heated quartz furnace atomic absorption spectrometry (FHF-AAS), and CE on-line coupled with electrothermal atomic absorption spectrometry (ETAAS). The necessity for the development of these techniques, their interface design, and applications in speciation analysis and metal-biomolecule interaction study are reviewed. The advantages and limitations of the developed hybrid techniques are critically discussed, and further development is also prospected

  5. Defect formation and desorption of metal atoms from alkali halide crystals under low energy electron bombardment studied by optical absorption and mass spectroscopy

    International Nuclear Information System (INIS)

    Seifert, N.R.

    1993-04-01

    This work presents an extensive investigation of electronically induced desorption of ground-state alkali atoms from alkali halides and for the first time correlates directly the desorption with the stability and spatial distribution of the defects formed during bombardment. The electron impact results in the formation of stable F-centers and F-center clusters in the bulk of the crystals. In striking contrast a significant metallization of the surface is observed. Even at temperatures as low as 90 deg C the metallization is achieved within the time resolution of our detection system, which can only be explained by the rapid diffusion of hot holes. Superimposed to the fast and short diffusion of hot holes is the slow F-center diffusion. Measuring the distribution of defects with low energy ion sputtering techniques indicates that at least in the case of LiF the observed diffusion constant of F-centers agrees with values derived by using methods different from that applied here. At low temperatures the formation of F-center clusters and metal on the surface dominates. Colloid formation clearly requires higher temperatures (typically around 200 deg C). This is a strong evidence that efficient F-center diffusion is necessary for the formation of metallic particles (colloids) in the bulk of the crystals. Desorption of alkali atoms from alkali halides at temperatures around room temperature is due to weakly bound alkali atoms. For elevated temperatures the stability of the metallic clusters in the bulk of the crystals (i.e. colloids) are the rate limiting process. (author)

  6. Analysis Of Non-Volatile Toxic Heavy Metals (Cd, Pb, Cu,Cr And Zn) In ALLIUM SATIVUM (Garlic) And Soil Samples ,Collected From Different Locations Of Punjab, Pakistan By Atomic Absorption Spectroscopy

    OpenAIRE

    Ata S.; Tayyab S.; Rasool A.

    2013-01-01

    Garlic is one of the most widely used medicinal plants. The monitoring of toxic metals such as lead, Cadmium, Chromium, Copper and Zinc in garlic and the soil of garlic fields collected from ten different cities of Punjab is critical for preventing public health against the hazards of metal toxicity. The levels of toxic heavy metals in garlic and soil samples were investigated using Atomic absorption spectrometer. The metal content in garlic samples was found to be in increasing order as Cr> ...

  7. Multielement preconcentration of trace heavy metals in seawater with an emulsion containing 8-quinolinol for graphite-furnace atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Matsumiya, Hiroaki; Kageyama, Tomohiro; Hiraide, Masataka

    2004-01-01

    A water-in-oil type emulsion containing 8-quinolinol has been used for the concentration of traces of heavy metals from seawater prior to their determinations by graphite-furnace atomic absorption spectrometry. The emulsion used was prepared by dissolving 40 mg of 8-quinolinol and 60 mg of sorbitan monooleate (Span-80) in 3.0 ml of toluene and vigorously mixing with 0.70 ml of aqueous hydrochloric acid solution (1.5 mol l -1 ) by ultrasonic irradiation. The resulting emulsion was gradually injected into 100 ml of sample solution (pH 8.5) and dispersed by stirring as numerous tiny globules. Four heavy metals (Co, Ni, Cu, and Cd) in the sample solution were quantitatively transported through the organic layer into the acidic aqueous droplets encapsulated in the emulsion. After collecting the dispersed emulsion globules, they were demulsified by heating and the heavy metals in the segregated aqueous phase were determined by atomic absorption spectrometry. Owing to the highly efficient concentration (100-fold), these heavy metals at sub-ng ml -1 levels in seawater were determined with satisfactory accuracy and precision, being confirmed with certified reference samples

  8. Diagnostics of Carbon Nanotube Formation in a Laser Produced Plume: An Investigation of the Metal Catalyst by Laser Ablation Atomic Fluorescence Spectroscopy

    Science.gov (United States)

    deBoer, Gary; Scott, Carl

    2003-01-01

    Carbon nanotubes, elongated molecular tubes with diameters of nanometers and lengths in microns, hold great promise for material science. Hopes for super strong light-weight material to be used in spacecraft design is the driving force behind nanotube work at JSC. The molecular nature of these materials requires the appropriate tools for investigation of their structure, properties, and formation. The mechanism of nanotube formation is of particular interest because it may hold keys to controlling the formation of different types of nanotubes and allow them to be produced in much greater quantities at less cost than is currently available. This summer's work involved the interpretation of data taken last summer and analyzed over the academic year. The work involved diagnostic studies of carbon nanotube formation processes occurring in a laser-produced plume. Laser ablation of metal doped graphite to produce a plasma plume in which carbon nanotubes self assemble is one method of making carbon nanotube. The laser ablation method is amenable to applying the techniques of laser spectroscopy, a powerful tool for probing the energies and dynamics of atomic and molecular species. The experimental work performed last summer involved probing one of the metal catalysts, nickel, by laser induced fluorescence. The nickel atom was studied as a function of oven temperature, probe laser wavelength, time after ablation, and position in the laser produced plume. This data along with previously obtained data on carbon was analyzed over the academic year. Interpretations of the data were developed this summer along with discussions of future work. The temperature of the oven in which the target is ablated greatly influences the amount of material ablated and the propagation of the plume. The ablation conditions and the time scale of atomic and molecular lifetimes suggest that initial ablation of the metal doped carbon target results in atomic and small molecular species. The metal

  9. Cross sections and equilibrium fractions of deuterium ions and atoms in metal vapors. Progress report, June 1, 1978-May 31, 1979

    International Nuclear Information System (INIS)

    Morgan, T.J.

    1979-01-01

    The purpose of this program is to measure cross sections and equilibrium fractions of deuterium ions and atoms in metal vapors. In particular, in connection with double charge exchange D - ion sources, there is concern with D - formation in alkaline-earth vapor targets. Also, in connection with possible metal vapor contamination in the system, there is concern with cross sections for high energy D + , D 0 and D - collisions with these metal vapors. Results from this research will fill in a gap in knowledge of single and double charge transfer and multiple collision processes in alkaline-earth targets and provide a better understanding of D - formation mechanisms. A list of publications is included. 6 references

  10. Concentrations of heavy metals in effluent discharges downstream ...

    African Journals Online (AJOL)

    ONOS

    2010-01-18

    Jan 18, 2010 ... nickel, lead and zinc) in the effluents and receiving water were analyzed by atomic absorption ... forms in which metal pollutants exist in waste water dis- charges ..... Enforcement held in Oazaca, Mexico, April 25-28, 1995.

  11. Localized atomic segregation in the spalled area of a Zr50Cu40Al10 bulk metallic glasses induced by laser-shock experiment

    Science.gov (United States)

    Jodar, B.; Loison, D.; Yokoyama, Y.; Lescoute, E.; Nivard, M.; Berthe, L.; Sangleboeuf, J.-C.

    2018-02-01

    Laser-shock experiments were performed on a ternary {Zr50{Cu}40{Al}10} bulk metallic glass. A spalling process was studied through post-mortem analyses conducted on a recovered sample and spall. Scanning electron microscopy magnification of fracture surfaces revealed the presence of a peculiar feature known as cup-cone. Cups are found on sample fracture surface while cones are observed on spall. Two distinct regions can be observed on cups and cones: a smooth viscous-like region in the center and a flat one with large vein-pattern in the periphery. Energy dispersive spectroscopy measurements conducted on these features emphasized atomic distribution discrepancies both on the sample and spall. We propose a mechanism for the initiation and the growth of these features but also a process for atomic segregation during spallation. Cup and cones would originate from cracks arising from shear bands formation (softened paths). These shear bands result from a quadrupolar-shaped atomic disorder engendered around an initiation site by shock wave propagation. This disorder turns into a shear band when tensile front reaches spallation plane. During the separation process, temperature gain induced by shock waves and shear bands generation decreases material viscosity leading to higher atomic mobility. Once in a liquid-like form, atomic clusters migrate and segregate due to inertial effects originating from particle velocity variation (interaction of release waves). As a result, a high rate of copper is found in sample cups and high zirconium concentration is found on spall cones.

  12. Atomic-Level Co3O4 Layer Stabilized by Metallic Cobalt Nanoparticles: A Highly Active and Stable Electrocatalyst for Oxygen Reduction.

    Science.gov (United States)

    Liu, Min; Liu, Jingjun; Li, Zhilin; Wang, Feng

    2018-02-28

    Developing atomic-level transition oxides may be one of the most promising ways for providing ultrahigh electrocatalytic performance for oxygen reduction reaction (ORR), compared with their bulk counterparts. In this article, we developed a set of atomically thick Co 3 O 4 layers covered on Co nanoparticles through partial reduction of Co 3 O 4 nanoparticles using melamine as a reductive additive at an elevated temperature. Compared with the original Co 3 O 4 nanoparticles, the synthesized Co 3 O 4 with a thickness of 1.1 nm exhibits remarkably enhanced ORR activity and durability, which are even higher than those obtained by a commercial Pt/C in an alkaline environment. The superior activity can be attributed to the unique physical and chemical structures of the atomic-level oxide featuring the narrowed band gap and decreased work function, caused by the escaped lattice oxygen and the enriched coordination-unsaturated Co 2+ in this atomic layer. Besides, the outstanding durability of the catalyst can result from the chemically epitaxial deposition of the Co 3 O 4 on the cobalt surface. Therefore, the proposed synthetic strategy may offer a smart way to develop other atomic-level transition metals with high electrocatalytic activity and stability for energy conversion and storage devices.

  13. Barrierless growth of precursor-free, ultrafast laser-fragmented noble metal nanoparticles by colloidal atom clusters - A kinetic in situ study.

    Science.gov (United States)

    Jendrzej, Sandra; Gökce, Bilal; Amendola, Vincenzo; Barcikowski, Stephan

    2016-02-01

    Unintended post-synthesis growth of noble metal colloids caused by excess amounts of reactants or highly reactive atom clusters represents a fundamental problem in colloidal chemistry, affecting product stability or purity. Hence, quantified kinetics could allow defining nanoparticle size determination in dependence of the time. Here, we investigate in situ the growth kinetics of ps pulsed laser-fragmented platinum nanoparticles in presence of naked atom clusters in water without any influence of reducing agents or surfactants. The nanoparticle growth is investigated for platinum covering a time scale of minutes to 50days after nanoparticle generation, it is also supplemented by results obtained from gold and palladium. Since a minimum atom cluster concentration is exceeded, a significant growth is determined by time resolved UV/Vis spectroscopy, analytical disc centrifugation, zeta potential measurement and transmission electron microscopy. We suggest a decrease of atom cluster concentration over time, since nanoparticles grow at the expense of atom clusters. The growth mechanism during early phase (<1day) of laser-synthesized colloid is kinetically modeled by rapid barrierless coalescence. The prolonged slow nanoparticle growth is kinetically modeled by a combination of coalescence and Lifshitz-Slyozov-Wagner kinetic for Ostwald ripening, validated experimentally by the temperature dependence of Pt nanoparticle size and growth quenching by Iodide anions. Copyright © 2015. Published by Elsevier Inc.

  14. Three-atom clusters

    International Nuclear Information System (INIS)

    Pen'kov, F.M.

    1998-01-01

    The Born-Oppenheimer approximation is used to obtain an equation for the effective interaction in three atoms bound by a single electron. For low binding energies in an 'electron + atom' pair, long-range forces arise between the atoms, leading to bound states when the size of the three-atom cluster is a few tens of angstrom. A system made of alkali-metal atoms is considered as an example

  15. Magnetic properties of Mg{sub 12}O{sub 12} nanocage doped with transition metal atoms (Mn, Fe, Co and Ni): DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Javan, Masoud Bezi, E-mail: javan.masood@gmail.com

    2015-07-01

    Binding energy of the Mg{sub 12}O{sub 12} nanocage doped with transition metals (TM=Mn, Fe, Co and Ni) in endohedrally, exohedrally and substitutionally forms were studied using density functional theory with the generalized gradient approximation exchange-correlation functional along 6 different paths inside and outside of the Mg{sub 12}O{sub 12} nanocage. The most stable structures were determined with full geometry optimization near the minimum of the binding energy curves of all the examined paths inside and outside of the Mg{sub 12}O{sub 12} nanocage. The results reveal that for all stable structures, the Ni atom has a larger binding energy than the other TM atoms. It is also found that for all complexes additional peaks contributed by TM-3d, 4s and 4p states appear in the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap of the host MgO cluster. The mid-gap states are mainly due to the hybridization between TM-3d, 4s and 4p orbitals and the cage π orbitals. The magnetic moment of the endohedrally doped TM atoms in the Mg{sub 12}O{sub 12} are preserved to some extent due to the interaction between the TM and Mg{sub 12}O{sub 12} nanocage, in contrast to the completely quenched magnetic moment of the Fe and Ni atoms in the Mg{sub 11}(TM)O{sub 12} complexes. Furthermore, charge population analysis shows that charge transfer occurs from TM atom to the cage for endohedrally and substitutionally doping. - Highlights: • Binding energy of the Mg{sub 12}O{sub 12} nanocage doped with transition metals was studied. • The most stable structures were determined near the minimum of the binding energy. • The encapsulated Ni atom has a larger binding energy than the other TM atoms. • Magnetic moment of the endohedrally doped TM atoms in the Mg{sub 12}O{sub 12} are preserved.

  16. Thickness engineering of atomic layer deposited Al2O3 films to suppress interfacial reaction and diffusion of Ni/Au gate metal in AlGaN/GaN HEMTs up to 600 °C in air

    Science.gov (United States)

    Suria, Ateeq J.; Yalamarthy, Ananth Saran; Heuser, Thomas A.; Bruefach, Alexandra; Chapin, Caitlin A.; So, Hongyun; Senesky, Debbie G.

    2017-06-01

    In this paper, we describe the use of 50 nm atomic layer deposited (ALD) Al2O3 to suppress the interfacial reaction and inter-diffusion between the gate metal and semiconductor interface, to extend the operation limit up to 600 °C in air. Suppression of diffusion is verified through Auger electron spectroscopy (AES) depth profiling and X-ray diffraction (XRD) and is further supported with electrical characterization. An ALD Al2O3 thin film (10 nm and 50 nm), which functions as a dielectric layer, was inserted between the gate metal (Ni/Au) and heterostructure-based semiconductor material (AlGaN/GaN) to form a metal-insulator-semiconductor high electron mobility transistor (MIS-HEMT). This extended the 50 nm ALD Al2O3 MIS-HEMT (50-MIS) current-voltage (Ids-Vds) and gate leakage (Ig,leakage) characteristics up to 600 °C. Both, the 10 nm ALD Al2O3 MIS-HEMT (10-MIS) and HEMT, failed above 350 °C, as evidenced by a sudden increase of approximately 50 times and 5.3 × 106 times in Ig,leakage, respectively. AES on the HEMT revealed the formation of a Ni-Au alloy and Ni present in the active region. Additionally, XRD showed existence of metal gallides in the HEMT. The 50-MIS enables the operation of AlGaN/GaN based electronics in oxidizing high-temperature environments, by suppressing interfacial reaction and inter-diffusion of the gate metal with the semiconductor.

  17. Electrochemistry of conductive polymers 39. Contacts between conducting polymers and noble metal nanoparticles studied by current-sensing atomic force microscopy.

    Science.gov (United States)

    Cho, Shin Hyo; Park, Su-Moon

    2006-12-28

    Electrical properties of contacts formed between conducting polymers and noble metal nanoparticles have been examined using current-sensing atomic force microscopy (CS-AFM). Contacts formed between electrochemically prepared pi-conjugated polymer films such as polypyrrole (PPy), poly(3-methylthiophene) (P3MeT), as well as poly(3,4-ethylenedioxythiophene) (PEDOT) and noble metal nanoparticles including platinum (Pt), gold (Au), and silver (Ag) have been examined. The Pt nanoparticles were electrochemically deposited on a pre-coated PPy film surface by reducing a platinum precursor (PtCl62-) at a constant potential. Both current and scanning electron microscopic images of the film showed the presence of Pt islands. The Au and Ag nanoparticles were dispersed on the P3MeT and PEDOT film surfaces simply by dipping the polymer films into colloid solutions containing Au or Ag particles for specified periods (5 to approximately 10 min). The deposition of Au or Ag particles resulted from either their physical adsorption or chemical bonding between particles and the polymer surface depending on the polymer. When compared with PPy, P3MeT and PEDOT showed a stronger binding to Au or Ag nanoparticles when dipped in their colloidal solutions for the same period. This indicates that Au and Ag particles are predominantly linked with the sulfur atoms via chemical bonding. Of the two, PEDOT was more conductive at the sites where the particles are connected to the polymer. It appears that PEDOT has better aligned sulfur atoms on the surface and is strongly bonded to Au and Ag nanoparticles due to their strong affinity to gold and silver. The current-voltage curves obtained at the metal islands demonstrate that the contacts between these metal islands and polymers are ohmic.

  18. Les atomes existent-ils vraiment ?

    CERN Document Server

    Diu, Bernard

    1997-01-01

    Peu de notions scientifiques ont autant suscité l'imagination spéculative que l'entropie thermodynamique. Tous les systèmes organisés - les sociétés, les êtres vivants - seraient promis à la décadence, à la mort, forcément. Ce livre expose en toute clarté le développement historique et conceptuel de la thermodynamique. Née du désir de comprendre et de maîtriser le fonctionnement des machines à vapeur - emblème de nos sociétés industrielles -, elle est devenue la science des corps, de tous les corps à notre échelle. Mais elle se passait sans états d'âme de l'hypothèse atomique. Elle a donc été battue en brèche par la mécanique statistique qui faisait droit aux impératifs dictés par la structure atomique des corps. Après une lutte épique, et même sanglante, thermodynamique et mécanique statistique se sont réconciliées sur les fondements de la seconde mais avec les techniques de la première. Ce livre se lit comme un roman de physique contemporaine.

  19. Metal interferences and their removal prior to the determination of As(T) and As(III) in acid mine waters by hydride generation atomic absorption spectrometry

    Science.gov (United States)

    McCleskey, R. Blaine; Nordstrom, D. Kirk; Ball, James W.

    2003-01-01

    Hydride generation atomic absorption spectrometry (HGAAS) is a sensitive and selective method for the determination of total arsenic (arsenic(III) plus arsenic(V)) and arsenic(III); however, it is subject to metal interferences for acid mine waters. Sodium borohydride is used to produce arsine gas, but high metal concentrations can suppress arsine production. This report investigates interferences of sixteen metal species including aluminum, antimony(III), antimony(V), cadmium, chromium(III), chromium(IV), cobalt, copper(II), iron(III), iron(II), lead, manganese, nickel, selenium(IV), selenium(VI), and zinc ranging in concentration from 0 to 1,000 milligrams per liter and offers a method for removing interfering metal cations with cation exchange resin. The degree of interference for each metal without cation-exchange on the determination of total arsenic and arsenic(III) was evaluated by spiking synthetic samples containing arsenic(III) and arsenic(V) with the potential interfering metal. Total arsenic recoveries ranged from 92 to 102 percent for all metals tested except antimony(III) and antimony(V) which suppressed arsine formation when the antimony(III)/total arsenic molar ratio exceeded 4 or the antimony(V)/total arsenic molar ratio exceeded 2. Arsenic(III) recoveries for samples spiked with aluminum, chromium(III), cobalt, iron(II), lead, manganese, nickel, selenium(VI), and zinc ranged from 84 to 107 percent over the entire concentration range tested. Low arsenic(III) recoveries occurred when the molar ratios of metals to arsenic(III) were copper greater than 120, iron(III) greater than 70, chromium(VI) greater than 2, cadmium greater than 800, antimony(III) greater than 3, antimony(V) greater than 12, or selenium(IV) greater than 1. Low recoveries result when interfering metals compete for available sodium borohydride, causing incomplete arsine production, or when the interfering metal oxidizes arsenic(III). Separation of interfering metal cations using

  20. Graphite furnace atomic absorption spectrometry with a tantalum boat for the determination of yttrium, samarium, and dysprosium in a mish metal

    International Nuclear Information System (INIS)

    Daidoji, Hidehiro; Tamura, Shohei

    1982-01-01

    The determination of yttrium, samarium, and dysprodium by means of graphite-furnace atomic absorption spectrometry (AAS) was studied by a tantalum boat inserted into a graphite tube atomizer. These elements could not be determined by the use of a commercial graphite tube, In the atomization from a tantalum boat, better analytical sensitivities and negligible memory effects for these rare earths are obtained. The analytical sensitivities of yttrium, samarium, and dysprodium with the tantalum boat were 0.60 ng, 0.86 ng, and 0.17 ng respectively. This method was applied for the determination of yttrium, samarium, and dysprosium in a mish metal. The measurements were performed with slightly acidified solutions (0.01 mol dm 3 HCI or HNO 3 ). The sensitivities and the precisions for these elements decreased with increasing acid concentration. An enhancement in the sensitivities of yttrium and dysprosium upon the addition of a large excess of lanthanum, neodymium, and praseodymium salts were observed. The yttrium, samarium, and dysprosium in a mish metal were determined with both analytical curves of standard solutions containing an excess of lanthanum, cerium, and neodymium ions and of the standard addition. The precisions for this work were in the 3 - 9.3% range. (author)

  1. Short-to-Medium-Range Order and Atomic Packing in Zr48Cu36Ag8Al8 Bulk Metallic Glass

    Directory of Open Access Journals (Sweden)

    Yong Xu

    2016-10-01

    Full Text Available Due to its excellent glass-forming ability (GFA, the Zr48Cu36Al8Ag8 bulk metallic glass (BMG is of great importance in glass transition investigations and new materials development. However, due to the lack of detailed structural information, the local structure and atomic packing of this alloy is still unknown. In this work, synchrotron measurement and reverse Monte Carlo simulation are performed on the atomic configuration of a Zr-based bulk metallic glass. The local structure is characterized in terms of bond pairs and Voronoi tessellation. It is found that there are mainly two types of bond pairs in the configuration, as the body-centered cubic (bcc-type and icosahedral (ico-type bond pairs. On the other hand, the main polyhedra in the configuration are icosahedra and the bcc structure. That is, the bcc-type bond pairs, together with the ico-type bond pairs, form the bcc polyhedra, introducing the distortion in bcc clusters in short range. However, in the medium range, the atoms formed linear or planar structures, other than the tridimensional clusters. That is, the medium-range order in glass is of 1D or 2D structure, suggesting the imperfect ordered packing feature.

  2. Pulsed-voltage atom probe tomography of low conductivity and insulator materials by application of ultrathin metallic coating on nanoscale specimen geometry.

    Science.gov (United States)

    Adineh, Vahid R; Marceau, Ross K W; Chen, Yu; Si, Kae J; Velkov, Tony; Cheng, Wenlong; Li, Jian; Fu, Jing

    2017-10-01

    We present a novel approach for analysis of low-conductivity and insulating materials with conventional pulsed-voltage atom probe tomography (APT), by incorporating an ultrathin metallic coating on focused ion beam prepared needle-shaped specimens. Finite element electrostatic simulations of coated atom probe specimens were performed, which suggest remarkable improvement in uniform voltage distribution and subsequent field evaporation of the insulated samples with a metallic coating of approximately 10nm thickness. Using design of experiment technique, an experimental investigation was performed to study physical vapor deposition coating of needle specimens with end tip radii less than 100nm. The final geometries of the coated APT specimens were characterized with high-resolution scanning electron microscopy and transmission electron microscopy, and an empirical model was proposed to determine the optimal coating thickness for a given specimen size. The optimal coating strategy was applied to APT specimens of resin embedded Au nanospheres. Results demonstrate that the optimal coating strategy allows unique pulsed-voltage atom probe analysis and 3D imaging of biological and insulated samples. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Atomic-Resolution Visualization of Distinctive Chemical Mixing Behavior of Ni, Co and Mn with Li in Layered Lithium Transition-Metal Oxide Cathode Materials

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Pengfei; Zheng, Jianming; Lv, Dongping; Wei, Yi; Zheng, Jiaxin; Wang, Zhiguo; Kuppan, Saravanan; Yu, Jianguo; Luo, Langli; Edwards, Danny J.; Olszta, Matthew J.; Amine, Khalil; Liu, Jun; Xiao, Jie; Pan, Feng; Chen, Guoying; Zhang, Jiguang; Wang, Chong M.

    2015-07-06

    Capacity and voltage fading of layer structured cathode based on lithium transition metal oxide is closely related to the lattice position and migration behavior of the transition metal ions. However, it is scarcely clear about the behavior of each of these transition metal ions. We report direct atomic resolution visualization of interatomic layer mixing of transition metal (Ni, Co, Mn) and lithium ions in layer structured oxide cathodes for lithium ion batteries. Using chemical imaging with aberration corrected scanning transmission electron microscope (STEM) and DFT calculations, we discovered that in the layered cathodes, Mn and Co tend to reside almost exclusively at the lattice site of transition metal (TM) layer in the structure or little interlayer mixing with Li. In contrast, Ni shows high degree of interlayer mixing with Li. The fraction of Ni ions reside in the Li layer followed a near linear dependence on total Ni concentration before reaching saturation. The observed distinctively different behavior of Ni with respect to Co and Mn provides new insights on both capacity and voltage fade in this class of cathode materials based on lithium and TM oxides, therefore providing scientific basis for selective tailoring of oxide cathode materials for enhanced performance.

  4. Nanoscale orientation and lateral organization of chimeric metal-binding green fluorescent protein on lipid membrane determined by epifluorescence and atomic force microscopy

    International Nuclear Information System (INIS)

    Prachayasittikul, Virapong; Isarankura Na Ayudhya, Chartchalerm; Tantimongcolwat, Tanawut; Galla, Hans-Joachim

    2005-01-01

    Epifluorescence microscopy as well as atomic force microscopy was successfully applied to explore the orientation and lateral organization of a group of chimeric green fluorescent proteins (GFPs) on lipid membrane. Incorporation of the chimeric GFP carrying Cd-binding region (His6CdBP4GFP) to the fluid phase of DPPC monolayer resulted in a strong fluorescence intensity at the air-water interface. Meanwhile, non-specific adsorption of the GFP having hexahistidine (His6GFP) led to the perturbation of the protein structure in which very low fluorescence was observed. Specific binding of both of the chimeric GFPs to immobilized zinc ions underneath the metal-chelating lipid membrane was revealed. This specific binding could be reversibly controlled by addition of metal ions or metal chelator. Binding of the chimeric GFPs to the metal-chelating lipid membrane was proven to be the end-on orientation while the side-on adsorption was contrarily noted in the absence of metal ions. Increase of lateral mobility owing to the fluidization effect on the chelating lipid membrane subsequently facilitated crystal formation. All these findings have opened up a potential approach for a specific orientation of immobilization of protein at the membrane interface. This could have accounted for a better opportunity of sensor development

  5. Leaching of heavy metals from contaminated soils using inductively coupled plasma optical emission spectrometer (ICP-OES) and atomic absorption spectrometer (AAS)

    International Nuclear Information System (INIS)

    Hussain, Z.; Islam, M.

    2010-01-01

    The clean-up of soils contaminated with heavy metals is one of the most difficult tasks for environmental engineering. Heavy metals are highly persistent in soil and a number of techniques have been developed that aim to remove heavy metals from contaminated soil. A method has been adopted to evaluate dynamic leaching of metal contaminants from industrial soil samples obtained from textile industrial sites in Lahore, Pakistan. In the extraction procedures employed five different leaching liquors were used: 0.01 M CaCl/sub 2/, 1 M HNO/sub 3/, a 1:1 mixture of 0.1M HCl and 0.1M NaCl, 0.01 M EDTA and pH controlled 0.5 M acetic acid. The qualitative and quantitative analyses were carried out by Atomic Absorption Spectroscopy (AAS) and Inductively Coupled Plasma-Optical Emission Spectrometer (ICP-OES). The results indicate that Cu, Zn, Cd, Ni, Pb, Fe and As were extracted in the soil samples in varying concentration when using the different leach liquors. The predominant metals which were leached were As 78.7 ng/ml in 0.01 M EDTA; Zn 1.81 mu g/ml and Fe 898.96 macro g/ml in HNO/sub 3/. (author)

  6. Cation-Poor Complex Metallic Alloys in Ba(Eu)-Au-Al(Ga) Systems: Identifying the Keys that Control Structural Arrangements and Atom Distributions at the Atomic Level.

    Science.gov (United States)

    Smetana, Volodymyr; Steinberg, Simon; Mudryk, Yaroslav; Pecharsky, Vitalij; Miller, Gordon J; Mudring, Anja-Verena

    2015-11-02

    Four complex intermetallic compounds BaAu(6±x)Ga(6±y) (x = 1, y = 0.9) (I), BaAu(6±x)Al(6±y) (x = 0.9, y = 0.6) (II), EuAu6.2Ga5.8 (III), and EuAu6.1Al5.9 (IV) have been synthesized, and their structures and homogeneity ranges have been determined by single crystal and powder X-ray diffraction. Whereas I and II originate from the NaZn13-type structure (cF104-112, Fm3̅c), III (tP52, P4/nbm) is derived from the tetragonal Ce2Ni17Si9-type, and IV (oP104, Pbcm) crystallizes in a new orthorhombic structure type. Both I and II feature formally anionic networks with completely mixed site occupation by Au and triel (Tr = Al, Ga) atoms, while a successive decrease of local symmetry from the parental structures of I and II to III and, ultimately, to IV correlates with increasing separation of Au and Tr on individual crystallographic sites. Density functional theory-based calculations were employed to determine the crystallographic site preferences of Au and the respective triel element to elucidate reasons for the atom distribution ("coloring scheme"). Chemical bonding analyses for two different "EuAu6Tr6" models reveal maximization of the number of heteroatomic Au-Tr bonds as the driving force for atom organization. The Fermi levels fall in broad pseudogaps for both models allowing some electronic flexibility. Spin-polarized band structure calculations on the "EuAu6Tr6" models hint to singlet ground states for europium and long-range magnetic coupling for both EuAu6.2Ga5.8 (III) and EuAu6.1Al5.9 (IV). This is substantiated by experimental evidence because both compounds show nearly identical magnetic behavior with ferromagnetic transitions at TC = 6 K and net magnetic moments of 7.35 μB/f.u. at 2 K. The effective moments of 8.3 μB/f.u., determined from Curie-Weiss fits, point to divalent oxidation states for europium in both III and IV.

  7. Study of the embedded atom method of atomistic calculations for metals and alloys. Final report, March 1, 1986--February 29, 1992

    International Nuclear Information System (INIS)

    Johnson, R.A.

    1992-04-01

    Solids have been studied by atomistic modeling since the earliest availability of computers for scientific research. By the mid sixties, it was understood that models for metals based on reasonably short ranged two-body forces coupled with a global volume dependent contribution to the crystal energy yielded surprisingly good results for bulk calculations, but were unsatisfactory at surfaces. Little progress was made until the early eighties, when Daw and Baskes developed the Embedded-Atom Method (EAM) based on density functional theory and intended primarily for tight-packed transitional metals, and Finnis and Sinclair developed a model based on tight binding theory and intended primarily for bcc transition metals. The underlying mathematical format of both approaches is the same, and provides an extension of the earlier models through a function which in practice provides a measure of local volume dependence. The primary purpose of this research project was to investigate the implications of this mathematical format and to use the resulting insight to correlate the known physical input data with computed results of properties that are difficult to access experimentally. Embedded-Atom Method terminology is used, but this research is applicable as well to the Finnis-Sinclair model

  8. Controlling the formation process and atomic structures of single pyrazine molecular junction by tuning the strength of the metal-molecule interaction.

    Science.gov (United States)

    Kaneko, Satoshi; Takahashi, Ryoji; Fujii, Shintaro; Nishino, Tomoaki; Kiguchi, Manabu

    2017-04-12

    The formation process and atomic structures were investigated for single pyrazine molecular junctions sandwiched by three different Au, Ag, and Cu electrodes using a mechanically controllable break junction technique in ultrahigh vacuum conditions at 300 K. We demonstrated that the formation process of the single-molecule junction crucially depended on the choice of the metal electrodes. While single-molecule junction showing two distinct conductance states were found for the Au electrodes, only the single conductance state was evident for the Ag electrodes, and there was no junction formation for the Cu electrodes. These results suggested that metal-molecule interaction dominates the formation process and probability of the single-molecule junction. In addition to the metal-molecule interaction, temperature affected the formation process of the single-molecule junction. The single pyrazine molecular junction formed between Au electrodes exhibited significant temperature dependence where the junction-formation probability was about 8% at 300 K, while there was no junction-formation at 100 K. Instead of the junction formation, an Au atomic wire was formed at the low temperature. This study provides insight into the tuning of the junction-forming process for single-molecule junctions, which is needed to construct device structures on a single molecule scale.

  9. Application of the backscattering of an atomic beam of thermal energy to the study of the vibrational properties of metal surfaces

    International Nuclear Information System (INIS)

    Lapujoulade, J.; Lejay, Y.

    1975-01-01

    Vibrational properties of metal surfaces (surface phonons, surface Debye temperatures) are less known than bulk ones since common investigation methods (neutron, X-rays) are not sensitive to surface properties. A study of the backscattering of an atomic beam may give surface specific informations. The backscattering of noble gas (He, Ne, Ar) from a clean copper single crystal ((100) face) was experimentally studied. The experimental set-up allows to measure the space repartition well as the velocity distribution of the scattered atoms. If the collisions is purely elastic an analysis of the thermal dependence of the specular peak by means of the Debye Waller formula will give the mean square displacements of surface atoms. It is shown however that this simple case is not fulfilled with helium in ordinary beam or solid temperatures. If the collision is inelastic, but dominated by single phonon transfers (as it seems to be the case for helium) information should to get about the phonon dispersion relation of surface atoms. When many-phonon collision occur (Ne and Ar) the analysis is more difficult. A comparison of the experimental result with an approximate calculation of G. Armand is given [fr

  10. 1-D Metal Nanobead Arrays within Encapsulated Nanowires via a Red-Ox-Induced Dewetting: Mechanism Study by Atom-Probe Tomography.

    Science.gov (United States)

    Sun, Zhiyuan; Tzaguy, Avra; Hazut, Ori; Lauhon, Lincoln J; Yerushalmi, Roie; Seidman, David N

    2017-12-13

    Metal nanoparticle arrays are excellent candidates for a variety of applications due to the versatility of their morphology and structure at the nanoscale. Bottom-up self-assembly of metal nanoparticles provides an important complementary alternative to the traditional top-down lithography method and makes it possible to assemble structures with higher-order complexity, for example, nanospheres, nanocubes, and core-shell nanostructures. Here we present a mechanism study of the self-assembly process of 1-D noble metal nanoparticles arrays, composed of Au, Ag, and AuAg alloy nanoparticles. These are prepared within an encapsulated germanium nanowire, obtained by the oxidation of a metal-germanium nanowire hybrid structure. The resulting structure is a 1-D array of equidistant metal nanoparticles with the same diameter, the so-called nanobead (NB) array structure. Atom-probe tomography and transmission electron microscopy were utilized to investigate the details of the morphological and chemical evolution during the oxidation of the encapsulated metal-germanium nanowire hybrid-structures. The self-assembly of nanoparticles relies on the formation of a metal-germanium liquid alloy and the migration of the liquid alloy into the nanowire, followed by dewetting of the liquid during shape-confined oxidation where the liquid column breaks-up into nanoparticles due to the Plateau-Rayleigh instability. Our results demonstrate that the encapsulating oxide layer serves as a structural scaffold, retaining the overall shape during the eutectic liquid formation and demonstrates the relationship between the oxide mechanical properties and the final structural characteristics of the 1-D arrays. The mechanistic details revealed here provide a versatile tool-box for the bottom-up fabrication of 1-D arrays nanopatterning that can be modified for multiple applications according to the RedOx properties of the material system components.

  11. Manipulating molecular quantum states with classical metal atom inputs: demonstration of a single molecule NOR logic gate.

    Science.gov (United States)

    Soe, We-Hyo; Manzano, Carlos; Renaud, Nicolas; de Mendoza, Paula; De Sarkar, Abir; Ample, Francisco; Hliwa, Mohamed; Echavarren, Antonio M; Chandrasekhar, Natarajan; Joachim, Christian

    2011-02-22

    Quantum states of a trinaphthylene molecule were manipulated by putting its naphthyl branches in contact with single Au atoms. One Au atom carries 1-bit of classical information input that is converted into quantum information throughout the molecule. The Au-trinaphthylene electronic interactions give rise to measurable energy shifts of the molecular electronic states demonstrating a NOR logic gate functionality. The NOR truth table of the single molecule logic gate was characterized by means of scanning tunnelling spectroscopy.

  12. Enhanced spin polarization of elastic electron scattering from alkaline-earth-metal atoms in Ramsauer-Townsend and low-lying shape resonance regions

    International Nuclear Information System (INIS)

    Yuan, J.; Zhang, Z.

    1993-01-01

    Spin polarizations (SP's) of elastic electron scattering from alkaline-earth-metal atoms in Ramsauer-Townsend (RT) and low-lying shape resonance (SR) regions are calculated using a relativistic method. The detailed SP distributions both with scattering angle and with electron energy are presented via the energy- and angle-dependent surfaces of SP parameters. It is shown that the SP effects of the collisions of electrons with Ca, Sr, and Ba atoms in the RT region are significant in a considerable area on the energy-angle plane and that the spin-orbit interaction is well increased around the low-lying p-wave SR states of Be and Mg and the d-wave SR states of Ca, Sr, and Ba

  13. Material discrimination using scattering and stopping of cosmic ray muons and electrons: Differentiating heavier from lighter metals as well as low-atomic weight materials

    Energy Technology Data Exchange (ETDEWEB)

    Blanpied, Gary; Kumar, Sankaran; Dorroh, Dustin; Morgan, Craig; Blanpied, Isabelle; Sossong, Michael; McKenney, Shawn; Nelson, Beth

    2015-06-01

    Reported is a new method to apply cosmic-ray tomography in a manner that can detect and characterize not only dense assemblages of heavy nuclei (like Special Nuclear Materials, SNM) but also assemblages of medium- and light-atomic-mass materials (such as metal parts, conventional explosives, and organic materials). Characterization may enable discrimination between permitted contents in commerce and contraband (explosives, illegal drugs, and the like). Our Multi-Mode Passive Detection System (MMPDS) relies primarily on the muon component of cosmic rays to interrogate Volumes of Interest (VOI). Muons, highly energetic and massive, pass essentially un-scattered through materials of light atomic mass and are only weakly scattered by conventional metals used in industry. Substantial scattering and absorption only occur when muons encounter sufficient thicknesses of heavy elements characteristic of lead and SNM. Electrons are appreciably scattered by light elements and stopped by sufficient thicknesses of materials containing medium-atomic-mass elements (mostly metals). Data include simulations based upon GEANT and measurements in the HMT (Half Muon Tracker) detector in Poway, CA and a package scanner in both Poway and Socorro NM. A key aspect of the present work is development of a useful parameter, designated the “stopping power” of a sample. The low-density regime, comprising organic materials up to aluminum, is characterized using very little scattering but a strong variation in stopping power. The medium-to-high density regime shows a larger variation in scattering than in stopping power. The detection of emitted gamma rays is another useful signature of some materials.

  14. Material discrimination using scattering and stopping of cosmic ray muons and electrons: Differentiating heavier from lighter metals as well as low-atomic weight materials

    Science.gov (United States)

    Blanpied, Gary; Kumar, Sankaran; Dorroh, Dustin; Morgan, Craig; Blanpied, Isabelle; Sossong, Michael; McKenney, Shawn; Nelson, Beth

    2015-06-01

    Reported is a new method to apply cosmic-ray tomography in a manner that can detect and characterize not only dense assemblages of heavy nuclei (like Special Nuclear Materials, SNM) but also assemblages of medium- and light-atomic-mass materials (such as metal parts, conventional explosives, and organic materials). Characterization may enable discrimination between permitted contents in commerce and contraband (explosives, illegal drugs, and the like). Our Multi-Mode Passive Detection System (MMPDS) relies primarily on the muon component of cosmic rays to interrogate Volumes of Interest (VOI). Muons, highly energetic and massive, pass essentially un-scattered through materials of light atomic mass and are only weakly scattered by conventional metals used in industry. Substantial scattering and absorption only occur when muons encounter sufficient thicknesses of heavy elements characteristic of lead and SNM. Electrons are appreciably scattered by light elements and stopped by sufficient thicknesses of materials containing medium-atomic-mass elements (mostly metals). Data include simulations based upon GEANT and measurements in the HMT (Half Muon Tracker) detector in Poway, CA and a package scanner in both Poway and Socorro NM. A key aspect of the present work is development of a useful parameter, designated the "stopping power" of a sample. The low-density regime, comprising organic materials up to aluminum, is characterized using very little scattering but a strong variation in stopping power. The medium-to-high density regime shows a larger variation in scattering than in stopping power. The detection of emitted gamma rays is another useful signature of some materials.

  15. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    1997-01-01

    This series describes selected advances in the area of atomic spectroscopy. It is primarily intended for the reader who has a background in atmoic spectroscopy; suitable to the novice and expert. Although a widely used and accepted method for metal and non-metal analysis in a variety of complex samples, Advances in Atomic Spectroscopy covers a wide range of materials. Each Chapter will completely cover an area of atomic spectroscopy where rapid development has occurred.

  16. Discharge on boiling in a channel: effect of channel geometry on the performance characteristics of determining metals in a liquid flow by atomic emission spectrometry

    International Nuclear Information System (INIS)

    Zuev, B.K.; Yagov, V.V.; Grachev, A.S.

    2006-01-01

    Discharge on boiling in a channel was studied as a new atomization and excitation source for spectrochemical analysis in a flow of electrolyte solutions. The discharge arises between the liquid walls of a vapor lock formed in the channel of a dielectric membrane because of the rapid Joule heating of the liquid in the channel. The effect of channel geometry on the reproducibility of the integrated light intensity was studied. The background radiation spectrum was measured over the range 220-900 nm, and the possibility of determining alkali and alkaline earth metals in a flow was studied. The parameters of linear calibration equations and the detection limits for these metals are given [ru

  17. Determination of metal impurities in MOX powder by direct current arc atomic emission spectroscopy. Application of standard addition method for direct analysis of powder sample

    International Nuclear Information System (INIS)

    Furuse, Takahiro; Taguchi, Shigeo; Kuno, Takehiko; Surugaya, Naoki

    2016-12-01

    Metal impurities in MOX powder obtained from uranium and plutonium recovered from reprocessing process of spent nuclear fuel have to be determined for its characterization. Direct current arc atomic emission spectroscopy (DCA-AES) is one of the useful methods for direct analysis of powder sample without dissolving the analyte into aqueous solution. However, the selection of standard material, which can overcome concerns such as matrix matching, is quite important to create adequate calibration curves for DCA-AES. In this study, we apply standard addition method using the certified U_3O_8 containing known amounts of metal impurities to avoid the matrix problems. The proposed method provides good results for determination of Fe, Cr and Ni contained in MOX samples at a significant quantity level. (author)

  18. Compilation of data from hadronic atoms

    International Nuclear Information System (INIS)

    Poth, H.

    1979-01-01

    This compilation is a survey of the existing data of hadronic atoms (pionic-atoms, kaonic-atoms, antiprotonic-atoms, sigmonic-atoms). It collects measurements of the energies, intensities and line width of X-rays from hadronic atoms. Averaged values for each hadronic atom are given and the data are summarized. The listing contains data on 58 pionic-atoms, on 54 kaonic-atoms, on 23 antiprotonic-atoms and on 20 sigmonic-atoms. (orig./HB) [de

  19. Interaction analysis of chimeric metal-binding green fluorescent protein and artificial solid-supported lipid membrane by quartz crystal microbalance and atomic force microscopy

    International Nuclear Information System (INIS)

    Prachayasittikul, Virapong; Na Ayudhya, Chartchalerm Isarankura; Hilterhaus, Lutz; Hinz, Andreas; Tantimongcolwat, Tanawut; Galla, Hans-Joachim

    2005-01-01

    Non-specific adsorption and specific interaction between a chimeric green fluorescent protein (GFP) carrying metal-binding region and the immobilized zinc ions on artificial solid-supported lipid membranes was investigated using the quartz crystal microbalance technique and the atomic force microscopy (AFM). Supported lipid bilayer, composed of octanethiol and 1,2-dipalmitoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycero-3-[N- (5-amino-1-carboxypentyl iminodiacetic acid)succinyl] (NTA-DOGS)-Zn 2+ , was formed on the gold electrode of quartz resonator (5 MHz). Binding of the chimeric GFP to zinc ions resulted in a rapid decrease of resonance frequency. Reversibility of the process was demonstrated via the removal of metal ions by EDTA. Nanoscale structural orientation of the chimeric GFP on the membrane was imaged by AFM. Association constant of the specific binding to metal ions was 2- to 3-fold higher than that of the non-specific adsorption, which was caused by the fluidization effect of the metal-chelating lipid molecules as well as the steric hindrance effect. This infers a possibility for a further development of biofunctionalized membrane. However, maximization is needed in order to attain closer advancement to a membrane-based sensor device

  20. Flame atomic absorption spectrometric determination of heavy metals in aqueous solution and surface water preceded by co-precipitation procedure with copper(II) 8-hydroxyquinoline

    Science.gov (United States)

    Ipeaiyeda, Ayodele Rotimi; Ayoade, Abisayo Ruth

    2017-12-01

    Co-precipitation procedure has widely been employed for preconcentration and separation of metal ions from the matrices of environmental samples. This is simply due to its simplicity, low consumption of separating solvent and short duration for analysis. Various organic ligands have been used for this purpose. However, there is dearth of information on the application of 8-hydroxyquinoline (8-HQ) as ligand and Cu(II) as carrier element. The use of Cu(II) is desirable because there is no contamination and background adsorption interference. Therefore, the objective of this study was to use 8-HQ in the presence of Cu(II) for coprecipitation of Cd(II), Co(II), Cr(III), Ni(II) and Pb(II) from standard solutions and surface water prior to their determinations by flame atomic absorption spectrometry (FAAS). The effects of pH, sample volume, amount of 8-HQ and Cu(II) and interfering ions on the recoveries of metal ions from standard solutions were monitored using FAAS. The water samples were treated with 8-HQ under the optimum experimental conditions and metal concentrations were determined by FAAS. The metal concentrations in water samples not treated with 8-HQ were also determined. The optimum recovery values for metal ions were higher than 85.0%. The concentrations (mg/L) of Co(II), Ni(II), Cr(III), and Pb(II) in water samples treated with 8-HQ were 0.014 ± 0.002, 0.03 ± 0.01, 0.04 ± 0.02 and 0.05 ± 0.02, respectively. These concentrations and those obtained without coprecipitation technique were significantly different. Coprecipitation procedure using 8-HQ as ligand and Cu(II) as carrier element enhanced the preconcentration and separation of metal ions from the matrix of water sample.

  1. Effect of organic solvents on desorption and atomic absorption determination of heavy metal ions after ion exchange concentration

    International Nuclear Information System (INIS)

    Pilipenko, A.T.; Safronova, V.G.; Zakrevskaya, L.V.

    1986-01-01

    The effect of organic solvents (acetone, methylethylketone, dioxane, ethanol) on desorption of Cu, Mn, Co, Cd, Zn, Pb, Ni from cationite KU-23 ion exchange resin and on the detection limits of their atomic absorption determination has been examined. Cobalt and cadmium can be separated quantitatively using desorption by a mixture of HCl and acetone. Addition of an organic solvent results in a higher absorbance, mainly due to a high rate and efficiency of atomization. Acetone has proved to be the best solvent: addition of 60 vol. % of this solvent to the concentrate provides 2 times lower detection limits for the heavy metas in water

  2. Separations chemistry of toxic metals

    International Nuclear Information System (INIS)

    Smith, P.; Barr, M.; Barrans, R.

    1996-01-01

    Sequestering and removing toxic metal ions from their surroundings is an increasingly active area of research and is gaining importance in light of current environmental contamination problems both within the DOE complex and externally. One method of separating metal ions is to complex them to a molecule (a ligand or chelator) which exhibits specific binding affinity for a toxic metal, even in the presence of other more benign metals. This approach makes use of the sometimes subtle differences between toxic and non-toxic metals resulting from variations in size, charge and shape. For example, toxic metals such as chromium, arsenic, and technetium exist in the environment as oxyanions, negatively charged species with a characteristic tetrahedral shape. Other toxic metals such as actinides and heavy metals are positively charged spheres with specific affinities for particular donor atoms such as oxygen (for actinides) and nitrogen (for heavy metals). In most cases the toxic metals are found in the presence of much larger quantities of less toxic metals such as sodium, calcium and iron. The selectivity of the chelators is critical to the goal of removing the toxic metals from their less toxic counterparts. The approach was to build a ligand framework that complements the unique characteristics of the toxic metal (size, charge and shape) while minimizing interactions with non-toxic metals. The authors have designed ligands exhibiting specificity for the target metals; they have synthesized, characterized and tested these ligands; and they have shown that they exhibit the proposed selectivity and cooperative binding effects

  3. An automated flow injection system for metal determination by flame atomic absorption spectrometry involving on-line fabric disk sorptive extraction technique.

    Science.gov (United States)

    Anthemidis, A; Kazantzi, V; Samanidou, V; Kabir, A; Furton, K G

    2016-08-15

    A novel flow injection-fabric disk sorptive extraction (FI-FDSE) system was developed for automated determination of trace metals. The platform was based on a minicolumn packed with sol-gel coated fabric media in the form of disks, incorporated into an on-line solid-phase extraction system, coupled with flame atomic absorption spectrometry (FAAS). This configuration provides minor backpressure, resulting in high loading flow rates and shorter analytical cycles. The potentials of this technique were demonstrated for trace lead and cadmium determination in environmental water samples. The applicability of different sol-gel coated FPSE media was investigated. The on-line formed complex of metal with ammonium pyrrolidine dithiocarbamate (APDC) was retained onto the fabric surface and methyl isobutyl ketone (MIBK) was used to elute the analytes prior to atomization. For 90s preconcentration time, enrichment factors of 140 and 38 and detection limits (3σ) of 1.8 and 0.4μgL(-1) were achieved for lead and cadmium determination, respectively, with a sampling frequency of 30h(-1). The accuracy of the proposed method was estimated by analyzing standard reference materials and spiked water samples. Copyright © 2016 Elsevier B.V. All rights reserved.

  4. Substrate-biasing during plasma-assisted atomic layer deposition to tailor metal-oxide thin film growth

    NARCIS (Netherlands)

    Profijt, H. B.; M. C. M. van de Sanden,; Kessele, W. M. M.

    2013-01-01

    Two substrate-biasing techniques, i.e., substrate-tuned biasing and RF biasing, have been implemented in a remote plasma configuration, enabling control of the ion energy during plasma-assisted atomic layer deposition (ALD). With both techniques, substrate bias voltages up to -200 V have been

  5. Intensity-modulated polarizabilities and magic trapping of alkali-metal and divalent atoms in infrared optical lattices

    Science.gov (United States)

    Topcu, Turker; Derevianko, Andrei

    2014-05-01

    Long range interactions between neutral Rydberg atoms has emerged as a potential means for implementing quantum logical gates. These experiments utilize hyperfine manifold of ground state atoms to act as a qubit basis, while exploiting the Rydberg blockade mechanism to mediate conditional quantum logic. The necessity for overcoming several sources of decoherence makes magic wavelength trapping in optical lattices an indispensable tool for gate experiments. The common wisdom is that atoms in Rydberg states see trapping potentials that are essentially that of a free electron, and can only be trapped at laser intensity minima. We show that although the polarizability of a Rydberg state is always negative, the optical potential can be both attractive or repulsive at long wavelengths (up to ~104 nm). This opens up the possibility of magic trapping Rydberg states with ground state atoms in optical lattices, thereby eliminating the necessity to turn off trapping fields during gate operations. Because the wavelengths are near the CO2 laser band, the photon scattering and the ensuing motional heating is also reduced compared to conventional traps near low lying resonances, alleviating an important source of decoherence. This work was supported by the National Science Foundation (NSF) Grant No. PHY-1212482.

  6. From surface to volume plasmons in hyperbolic metamaterials: General existence conditions for bulk high-k waves in metal-dielectric and graphene-dielectric multilayers

    DEFF Research Database (Denmark)

    Zhukovsky, Sergei; Andryieuski, Andrei; Sipe, John E.

    2014-01-01

    -dielectric and recently introduced graphene-dielectric stacks. We confirm that short-range surface plasmons in thin metal layers can give rise to hyperbolic metamaterial properties and demonstrate that long-range surface plasmons cannot. We also show that graphene-dielectric multilayers tend to support high- k waves...

  7. Surface polyPEGylation of Eu{sup 3+} doped luminescent hydroxyapatite nanorods through the combination of ligand exchange and metal free surface initiated atom transfer radical polymerization

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Guangjian; Liu, Meiying [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Heng, Chunning [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Shaanxi Key Laboratory of Degradable Biomedical Materials, Shaanxi R& D Center of Biomaterials and Fermentation Engineering, School of Chemical and Engineering, Northwest University, Xi’an 710069 (China); Huang, Qiang; Mao, Liucheng; Huang, Hongye [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Hui, Junfeng [Shaanxi Key Laboratory of Degradable Biomedical Materials, Shaanxi R& D Center of Biomaterials and Fermentation Engineering, School of Chemical and Engineering, Northwest University, Xi’an 710069 (China); Deng, Fengjie, E-mail: fengjiedeng@aliyun.com [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Zhang, Xiaoyong, E-mail: xiaoyongzhang1980@gmail.com [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Wei, Yen, E-mail: weiyen@tsinghua.edu.cn [Department of Chemistry and The Tsinghua Center for Frontier Polymer Research, Tsinghua University, Beijing 100084 (China)

    2017-03-31

    Highlights: • Surface modification of HAp nanorods through the combination of ligand exchange reaction and metal free SI-ATRP. • HAp-polyPEGMA displayed high water dispersibility, good biocompatibility and biological imaging capability. • Metal free ATRP can overcome the toxic and fluorescence quenching effects of metal catalysts of conventional ATRP. - Abstract: The Eu{sup 3+} doped luminescent hydroxyapatite (HAp) nanorods with uniform size and morphology can be synthesized by hydrothermal route. However, these HAp nanorods are coated by hydrophobic oleylamine, which makes them difficult to be dispersed in aqueous solution and impede their biomedical applications. In this work, Eu{sup 3+} doped luminescent polymers functionalized HAp nanorods were prepared through the combination of ligand exchange reaction and metal free surface initiated atom transfer radical polymerization (ATRP) method. In this procedure, the amino group functionalized HAp nanorods were first prepared by ligand exchange reaction using adenosine monophosphate (AMP) as ligand. Then the Br-containing initiators (HAp-Br) were introduced onto the surface of HAp-AMP nanorods through the amidation reaction. Finally, polymers functionalized HAp nanorods were prepared by metal free ATRP method using poly(ethylene glycol) methacrylate (PEGMA) as monomer and 10-phenylphenothiazine (PTH) as organic photocatalyst. The properties of these obtained HAp nanocomposites (HAP-polyPEGMA nanorods) were characterized by means of transmission electron microscopy, Fourier transformed infrared spectroscopy, X-ray photoelectron spectroscopy and thermogravimetric analysis in detail. The cell imaging of these HAP-polyPEGMA nanorods was examined using laser scanning confocal microscope to evaluate their biomedical applications. We demonstrated for the first time that hydrophobic luminescent HAp nanorods can be functionalized with polyPEGMA through the combination of ligand exchange reaction and metal free surface

  8. Surface polyPEGylation of Eu"3"+ doped luminescent hydroxyapatite nanorods through the combination of ligand exchange and metal free surface initiated atom transfer radical polymerization

    International Nuclear Information System (INIS)

    Zeng, Guangjian; Liu, Meiying; Heng, Chunning; Huang, Qiang; Mao, Liucheng; Huang, Hongye; Hui, Junfeng; Deng, Fengjie; Zhang, Xiaoyong; Wei, Yen

    2017-01-01

    Highlights: • Surface modification of HAp nanorods through the combination of ligand exchange reaction and metal free SI-ATRP. • HAp-polyPEGMA displayed high water dispersibility, good biocompatibility and biological imaging capability. • Metal free ATRP can overcome the toxic and fluorescence quenching effects of metal catalysts of conventional ATRP. - Abstract: The Eu"3"+ doped luminescent hydroxyapatite (HAp) nanorods with uniform size and morphology can be synthesized by hydrothermal route. However, these HAp nanorods are coated by hydrophobic oleylamine, which makes them difficult to be dispersed in aqueous solution and impede their biomedical applications. In this work, Eu"3"+ doped luminescent polymers functionalized HAp nanorods were prepared through the combination of ligand exchange reaction and metal free surface initiated atom transfer radical polymerization (ATRP) method. In this procedure, the amino group functionalized HAp nanorods were first prepared by ligand exchange reaction using adenosine monophosphate (AMP) as ligand. Then the Br-containing initiators (HAp-Br) were introduced onto the surface of HAp-AMP nanorods through the amidation reaction. Finally, polymers functionalized HAp nanorods were prepared by metal free ATRP method using poly(ethylene glycol) methacrylate (PEGMA) as monomer and 10-phenylphenothiazine (PTH) as organic photocatalyst. The properties of these obtained HAp nanocomposites (HAP-polyPEGMA nanorods) were characterized by means of transmission electron microscopy, Fourier transformed infrared spectroscopy, X-ray photoelectron spectroscopy and thermogravimetric analysis in detail. The cell imaging of these HAP-polyPEGMA nanorods was examined using laser scanning confocal microscope to evaluate their biomedical applications. We demonstrated for the first time that hydrophobic luminescent HAp nanorods can be functionalized with polyPEGMA through the combination of ligand exchange reaction and metal free surface initiated

  9. Surface polyPEGylation of Eu3+ doped luminescent hydroxyapatite nanorods through the combination of ligand exchange and metal free surface initiated atom transfer radical polymerization

    Science.gov (United States)

    Zeng, Guangjian; Liu, Meiying; Heng, Chunning; Huang, Qiang; Mao, Liucheng; Huang, Hongye; Hui, Junfeng; Deng, Fengjie; Zhang, Xiaoyong; Wei, Yen

    2017-03-01

    The Eu3+ doped luminescent hydroxyapatite (HAp) nanorods with uniform size and morphology can be synthesized by hydrothermal route. However, these HAp nanorods are coated by hydrophobic oleylamine, which makes them difficult to be dispersed in aqueous solution and impede their biomedical applications. In this work, Eu3+ doped luminescent polymers functionalized HAp nanorods were prepared through the combination of ligand exchange reaction and metal free surface initiated atom transfer radical polymerization (ATRP) method. In this procedure, the amino group functionalized HAp nanorods were first prepared by ligand exchange reaction using adenosine monophosphate (AMP) as ligand. Then the Br-containing initiators (HAp-Br) were introduced onto the surface of HAp-AMP nanorods through the amidation reaction. Finally, polymers functionalized HAp nanorods were prepared by metal free ATRP method using poly(ethylene glycol) methacrylate (PEGMA) as monomer and 10-phenylphenothiazine (PTH) as organic photocatalyst. The properties of these obtained HAp nanocomposites (HAP-polyPEGMA nanorods) were characterized by means of transmission electron microscopy, Fourier transformed infrared spectroscopy, X-ray photoelectron spectroscopy and thermogravimetric analysis in detail. The cell imaging of these HAP-polyPEGMA nanorods was examined using laser scanning confocal microscope to evaluate their biomedical applications. We demonstrated for the first time that hydrophobic luminescent HAp nanorods can be functionalized with polyPEGMA through the combination of ligand exchange reaction and metal free surface initiated ATRP. As compared with the traditional ATRP, the metal free ATRP can overcome the toxic and fluorescence quenching effects of metal catalysts such as copper ions. More importantly, the strategy described in this work should also be utilized for fabrications of many other luminescent polymer nanocomposites due to its good monomer adoptability.

  10. Determination and Quantification of metals in the shells of Crassostrea virginica after the Deepwater Horizon oil spill utilizing Atomic Absorption Spectrometry.

    Science.gov (United States)

    Roopnarine, D.; Patel, S.; Roopnarine, P.; Giarikos, D.; Anderson, L. C.

    2017-12-01

    The Deepwater Horizon (DWH) oil rig explosion on April 20, 2010 resulted in the release of 685,000 tons of crude oil into the Gulf of Mexico (GOM) over a period of three months. There were obvious immediate effects, but the long-term ramifications are still being studied. The primary constituent of crude oil is hydrocarbons with other organic compounds containing nitrogen, oxygen and sulfur. There are also a number of trace metals with the most abundant frequently being iron, nickel, copper and vanadium. These do not degrade like organic materials. However, the exact composition varies among the production sites. The oil from the DWH rig was classified as light crude which is moderately volatile. Natural oil seeps occur in the environment, but the DWH spill represented an acute impact. Trace amounts of heavy metals are a normal part of the composition of marine organisms, but can be toxic in high concentrations. Bivalved molluscs bioaccumulate heavy metals in their tissues and shells, and are therefore often useful as monitors of environmental pollution. We thus used the Eastern oyster Crassostrea virginica to determine the impact of the spill by measuring the concentrations of metals in the shells utilizing flame emission atomic absorption spectrometry. We focused on the hypothesis that DWH spill exposure resulted in an increase in metal uptake into the shells. Specimens spanned the years 2010 to 2014 and ranged from Grand Isle, LA to Apalachicola Bay, Fl. Vanadium had the greatest concentration in the shells, and along with copper, cadmium, zinc and iron displayed an upward trend of increase from 2010 to 2013, with a decline in 2014. However there was unexpected variability, as the specimens from Apalachicola Bay, Fl had higher levels of vanadium when compared to those from Grand Isle, LA. Ongoing work includes an increase of sample sizes from the same geographic localities and time period.

  11. Rydberg atoms in strong fields

    International Nuclear Information System (INIS)

    Kleppner, D.; Tsimmerman, M.

    1985-01-01

    Experimental and theoretical achievements in studying Rydberg atoms in external fields are considered. Only static (or quasistatic) fields and ''one-electron'' atoms, i.e. atoms that are well described by one-electron states, are discussed. Mainly behaviour of alkali metal atoms in electric field is considered. The state of theoretical investigations for hydrogen atom in magnetic field is described, but experimental data for atoms of alkali metals are presented as an illustration. Results of the latest experimental and theoretical investigations into the structure of Rydberg atoms in strong fields are presented

  12. Automation in trace-element chemistry - Development of a fully automated on-line preconcentration device for trace analysis of heavy metals with atomic spectroscopy

    International Nuclear Information System (INIS)

    Michaelis, M.R.A.

    1990-01-01

    Scope of this work was the development of an automated system for trace element preconcentration to be used and integrated to analytic atomic spectroscopic methods like flame atomic absorption spectrometry (FAAS), graphite furnace atomic absorption spectrometry (GFAAS) or atomic emission spectroscopy with inductively coupled plasma (ICP-AES). Based on the newly developed cellulose-based chelating cation exchangers ethylene-diamin-triacetic acid cellulose (EDTrA-Cellulose) and sulfonated-oxine cellulose a flexible, computer-controlled instrument for automation of preconcentration and/or of matrix separation of heavy metals is described. The most important properties of these materials are fast exchange kinetics, good selectivity against alkaline and alkaline earth elements, good flow characteristics and good stability of the material and the chelating functions against changes in pH-values of reagents necessary in the process. The combination of the preconcentration device for on-line determinations of Zn, Cd, Pb, Ni, Fe, Co, Mn, V, Cu, La, U, Th is described for FAAS and for ICP-AES with a simultaneous spectrometer. Signal enhancement factors of 70 are achieved from preconcentration of 10 ml and on-line determination with FAAS due to signal quantification in peak-height mode. For GFAAS and for sequential ICP methods for off-line preconcentration are given. The optimization and adaption of the interface to the different characteristics of the analytical instrumentation is emphasized. For evaluation and future developments with respect to determination and/or preconcentration of anionic species like As, Se, Sb etc. instrument modifications are proposed and a development software is described. (Author)

  13. Atomic-Scale Origin of the Quasi-One-Dimensional Metallic Conductivity in Strontium Niobates with Perovskite-Related Layered Structures.

    Science.gov (United States)

    Chen, Chunlin; Yin, Deqiang; Inoue, Kazutoshi; Lichtenberg, Frank; Ma, Xiuliang; Ikuhara, Yuichi; Bednorz, Johannes Georg

    2017-12-26

    The quasi-one-dimensional (1D) metallic conductivity of the perovskite-related Sr n Nb n O 3n+2 compounds is of continuing fundamental physical interest as well as being important for developing advanced electronic devices. The Sr n Nb n O 3n+2 compounds can be derived by introducing additional oxygen into the SrNbO 3 perovskite. However, the physical origin for the transition of electrical properties from the three-dimensional (3D) isotropic conductivity in SrNbO 3 to the quasi-1D metallic conductivity in Sr n Nb n O 3n+2 requires more in-depth clarification. Here we combine advanced transmission electron microscopy with atomistic first-principles calculations to unambiguously determine the atomic and electronic structures of the Sr n Nb n O 3n+2 compounds and reveal the underlying mechanism for their quasi-1D metallic conductivity. We demonstrate that the local electrical conductivity in the Sr n Nb n O 3n+2 compounds directly depends on the configuration of the NbO 6 octahedra in local regions. These findings will shed light on the realization of two-dimensional (2D) electrical conductivity from a bulk material, namely by segmenting a 3D conductor into a stack of 2D conducting thin layers.

  14. Metal and alloy nanoparticles by amine-borane reduction of metal salts by solid-phase synthesis: atom economy and green process.

    Science.gov (United States)

    Sanyal, Udishnu; Jagirdar, Balaji R

    2012-12-03

    A new solid state synthetic route has been developed toward metal and bimetallic alloy nanoparticles from metal salts employing amine-boranes as the reducing agent. During the reduction, amine-borane plays a dual role: acts as a reducing agent and reduces the metal salts to their elemental form and simultaneously generates a stabilizing agent in situ which controls the growth of the particles and stabilizes them in the nanosize regime. Employing different amine-boranes with differing reducing ability (ammonia borane (AB), dimethylamine borane (DMAB), and triethylamine borane (TMAB)) was found to have a profound effect on the particle size and the size distribution. Usage of AB as the reducing agent provided the smallest possible size with best size distribution. Employment of TMAB also afforded similar results; however, when DMAB was used as the reducing agent it resulted in larger sized nanoparticles that are polydisperse too. In the AB mediated reduction, BNH(x) polymer generated in situ acts as a capping agent whereas, the complexing amine of the other amine-boranes (DMAB and TMAB) play the same role. Employing the solid state route described herein, monometallic Au, Ag, Cu, Pd, and Ir and bimetallic CuAg and CuAu alloy nanoparticles of <10 nm were successfully prepared. Nucleation and growth processes that control the size and the size distribution of the resulting nanoparticles have been elucidated in these systems.

  15. An inductively coupled plasma atomic emission spectrometric (ICP-AES) determination of boron and other trace impurities in aluminium metal

    International Nuclear Information System (INIS)

    Deshpande, S.S.; Patil, P.B.; Karanjikar, N.P.

    2002-01-01

    The optimisation and use of ICP-AES technique for the analysis of aluminium metal for B, Cr, Cu, Fe, Mg, Mn, Ni, Si, Ti, V and Zn in the concentration range 5.0 to 50.0 ppm is described. The method involves the dissolution of aluminium metal in acqua-regia. The matrix aluminium solution (2mg/ml) is mixed with composite impurity solution in proper proportions, for getting the required set of standards. JY 1 metre Czerny-Turner Scanning monochromator is used to measure peak intensities corresponding to each analyte wavelength selected. The mean relative standard deviation (RSD) of the method for various elements is found to be 4.0% -2.0% in the concentration range studied. (author)

  16. Assessment of metal and trace element concentrations in the Cananeia estuary, Brazil, by neutron activation and atomic absorption techniques

    International Nuclear Information System (INIS)

    Amorim, E.P.; Favaro, D.I.T.; Berbel, G.B.B.; Braga, E.S.

    2008-01-01

    Twenty six bottom sediment samples were collected from the Cananeia estuary in summer and winter of 2005. Multielemental analysis was carried out by instrumental neutron activation analysis. Total mercury was determined by cold vapor atomic absorption. As, Cr, Hg and Zn concentrations were compared to the Canadian oriented values (TEL and PEL). Sample points 4 and 9 presented higher concentration for most elements and As and Cr exceeded the TEL values. Organic matter (>10%) associated with siltic and clay sediments was observed. Climatic conditions, hydrodynamic and biogeochemical processes promote differences in seasonal concentrations of elements at some points, which contribute to special distributions. (author)

  17. Determination of Heavy Metals in Meat, Intestine, Liver, Eggs, and Chicken Using Neutron Activation Analysis and Atomic Absorption Spectrometry

    International Nuclear Information System (INIS)

    Surtipanti, S.; Suwirma, S.; Yumiarti, S.; Mellawati, Yune

    1995-01-01

    The elements As, Cd, Co, Cr, Fe, Hg, Ni, Pb, Sb, se and Zn in meat, intestine, and liver of cow and goat, as well as in broiler, local breed chicken and eggs have been determined using Neutron Activation Analysis and Atomic Absorption Spectrometry. Mercury was determined after being separated radiochemically. The results showed that concentration of the essential elements studied i.e. Cr, Cu, Fe, Zn, Co, and Ni were higher in liver and intestine than in the meat, but still in the normal range, while toxic elements As, Cd, and Pb were undetectable in all samples. (author). 8 refs., 6 tabs

  18. Determination of Heavy Metals in Meat, Intestine, Liver, Eggs, and Chicken Using Neutron Activation Analysis and Atomic Absorption Spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Surtipanti, S; Suwirma, S; Yumiarti, S; Mellawati, Yune [National Atomic Energy Agency, Jakarta (Indonesia), Center for the Application of Isotopes Radiation

    1995-01-01

    The elements As, Cd, Co, Cr, Fe, Hg, Ni, Pb, Sb, se and Zn in meat, intestine, and liver of cow and goat, as well as in broiler, local breed chicken and eggs have been determined using Neutron Activation Analysis and Atomic Absorption Spectrometry. Mercury was determined after being separated radiochemically. The results showed that concentration of the essential elements studied i.e. Cr, Cu, Fe, Zn, Co, and Ni were higher in liver and intestine than in the meat, but still in the normal range, while toxic elements As, Cd, and Pb were undetectable in all samples. (author). 8 refs., 6 tabs.

  19. Screened Coulomb interactions in metallic alloys. II. Screening beyond the single-site and atomic-sphere approximations

    DEFF Research Database (Denmark)

    Ruban, Andrei; Simak, S.I.; Korzhavyi, P.A.

    2002-01-01

    -electron potential and energy. In the case of a random alloy such interactions can be accounted for only by lifting the atomic-sphere and single-site approximations, in order to include the polarization due to local environment effects. Nevertheless, a simple parametrization of the screened Coulomb interactions...... for the ordinary single-site methods, including the generalized perturbation method, is still possible. We obtained such a parametrization for bulk and surface NiPt alloys, which allows one to obtain quantitatively accurate effective interactions in this system....

  20. Memory characteristics of Au nanocrystals embedded in metal-oxide-semiconductor structure by using atomic-layer-deposited Al2O3 as control oxide

    International Nuclear Information System (INIS)

    Wang, C.-C.; Chiou, Y.-K.; Chang, C.-H.; Tseng, J.-Y.; Wu, L.-J.; Chen, C.-Y.; Wu, T.-B.

    2007-01-01

    The nonvolatile memory characteristics of metal-oxide-semiconductor (MOS) structures containing Au nanocrystals in the Al 2 O 3 /SiO 2 matrix were studied. In this work, we have demonstrated that the use of Al 2 O 3 as control oxide prepared by atomic-layer-deposition enhances the erase speed of the MOS capacitors. A giant capacitance-voltage hysteresis loop and a very short erase time which is lower than 1 ms can be obtained. Compared with the conventional floating-gate electrically erasable programmable read-only memories, the erase speed was promoted drastically. In addition, very low leakage current and large turn-around voltage resulting from electrons or holes stored in the Au nanocrystals were found in the current-voltage relation of the MOS capacitors

  1. Detection of nanocrystallinity by X-ray absorption spectroscopy in thin film transition metal/rare-earth atom, elemental and complex oxides

    International Nuclear Information System (INIS)

    Edge, L.F.; Schlom, D.G.; Stemmer, S.; Lucovsky, G.; Luning, J.

    2006-01-01

    Nanocrystallinity has been detected in the X-ray absorption spectra of transition metal and rare-earth oxides by (i) removal of d-state degeneracies in the (a) Ti and Sc L 3 spectra of TiO 2 and LaScO 3 , respectively, and (b) O K 1 spectra of Zr(Hf)O 2 , Y 2 O 3 , LaScO 3 and LaAlO 3 , and by the (ii) detection of the O-atom vacancy in the O K 1 edge ZrO 2 -Y 2 O 3 alloys. Spectroscopic detection is more sensitive than X-ray diffraction with a limit of ∼2 nm as compared to >5 mm. Other example includes detection of ZrO 2 nanocrystallinity in phase-separated Zr(Hf) silicate alloys

  2. First-Principles Calculations for Chemical Reaction between Sodium Diethyldithiocarbamate and Transition-Metal (Cr) atom to Produce Cr(DDC)3 and Cr(DDC)2ODDC

    Science.gov (United States)

    Setiyanto, Henry; Muhida, Rifki; Kishi, Tomoya; Rempillo, Ofelia; Rahman, Mahmudur; Dipojono, Hermawan Kresno; Di\\ {n}o, Wilson Agerico; Matsumoto, Shigeno; Kasai, Hideaki

    2006-10-01

    We investigate the chemical reaction between a Cr transition-metal atom and sodium diethyldithiocarbamate (NaDDC), a complexing agent used to detect and extract Cr in human blood samples. Using density-functional-theory-based calculations, we determine their stable structures of Cr(DDC)2ODDC and Cr(DDC)3 complexes and obtain their dissociation energies. We found dissociation energies of -10.66 and -3.24 eV for Cr(DDC)2ODDC and Cr(DDC)3 complexes, respectively. Hence, on the basis of dissociation energies, we have verified that the reaction of NaDDC with Cr produces Cr(DDC)2ODDC as a major product.

  3. Atomic structure and work function of the metal-film systems: lithium-(011) face of tungsten or molybdenum

    International Nuclear Information System (INIS)

    Kanash, O.V.; Fedorus, A.G.

    1984-01-01

    The atomic structure and phase transitions in lithium films and also the variation of the work function under lithium adsorption on the (011) face of W or Mo are studied by the low electron diffraction and contact potential difference methods in a wide range of submonolayer coverage. In the low coverage range (theta 5/9), identical sets of anisotropic structures are formed on both substrates which are specific for localized adsorption. In the coverage range between 1/4 for W (011) or 1/6 for Mo (011) and 5/9 (for both substrates) the film grows by virtue of two consecutive first order phase transitions. In the remaining theta region the film compression proceeds continuously. A model of mixing of cells of various sizes is used to explain the continuity of the compression process. At low coverage the film atomic structure corresponds to a predominant effect of dipole-dipole interaction betWeen the adatoms, whereas at high coverage it corresponds to an indirect interaction. The temperature stability of the films at different theta is studied. The effect of the film structure on the work function and surface diffusion is discussed

  4. Van der Waals potentials between metal clusters and helium atoms obtained with density functional theory and linear response methods

    International Nuclear Information System (INIS)

    Liebrecht, M.

    2014-01-01

    The importance of van der Waals interactions in many diverse research fields such as, e. g., polymer science, nano--materials, structural biology, surface science and condensed matter physics created a high demand for efficient and accurate methods that can describe van der Waals interactions from first principles. These methods should be able to deal with large and complex systems to predict functions and properties of materials that are technologically and biologically relevant. Van der Waals interactions arise due to quantum mechanical correlation effects and finding appropriate models an numerical techniques to describe this type of interaction is still an ongoing challenge in electronic structure and condensed matter theory. This thesis introduces a new variational approach to obtain intermolecular interaction potentials between clusters and helium atoms by means of density functional theory and linear response methods. It scales almost linearly with the number of electrons and can therefore be applied to much larger systems than standard quantum chemistry techniques. The main focus of this work is the development of an ab-initio method to account for London dispersion forces, which are purely attractive and dominate the interaction of non--polar atoms and molecules at large distances. (author) [de

  5. Atomic structure and thermal stability of interfaces between metallic glass and embedding nano-crystallites revealed by molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gao, X.Z.; Yang, G.Q.; Xu, B.; Qi, C.; Kong, L.T., E-mail: konglt@sjtu.edu.cn; Li, J.F.

    2015-10-25

    Molecular dynamics simulations were performed to investigate the atomic structure and thermal stability of interfaces formed between amorphous Cu{sub 50}Zr{sub 50} matrix and embedding B2 CuZr nano-crystallites. The interfaces are found to be rather abrupt, and their widths show negligible dependence on the nano-crystallite size. Local atomic configuration in the interfacial region is dominated by geometry characterized by Voronoi polyhedra <0,5,2,6> and <0,4,4,6>, and the contents of these polyhedra also exhibit apparent size dependence, which in turn results in an increasing trend in the interfacial energy against the nano-crystallite size. Annealing of the interface models at elevated temperatures will also enrich these characterizing polyhedra. While when the temperature is as high as the glass transition temperature of the matrix, growth of the nano-crystallites will be appreciable. The growth activation energy also shows size dependence, which is lower for larger nano-crystallites, suggesting that large nano-crystallites are prone to grow upon thermal disturbance. - Highlights: • Special clusters characterizing the local geometry are abundant in the interfaces. • Their content varies with the size of the embedding nano-crystallite. • In turn, size dependences in interfacial thermodynamics and kinetics are observed.

  6. An MD simulation of interactions between self-interstitial atoms and edge dislocation in bcc transition metals

    Energy Technology Data Exchange (ETDEWEB)

    Kamiyama, H. (Aomori Public College, 153-4 Yamazaki, Goushi-zawa, Aomori 030-01 (Japan)); Rafii-Tabar, H. (Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980 (Japan)); Kawazoe, Y. (Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980 (Japan)); Matsui, H. (Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980 (Japan))

    1994-09-01

    According to our model on the mechanism of dislocation bias reduction based on the interaction of dumbbell self-interstitial atoms (SIAs) with dislocation, the bias is significantly different depending on the dumbbell configuration in the dislocation strain field. A large-scale molecular dynamics (MD) simulation is performed to reveal the stability and the mechanism of diffusion of dumbbell SIAs near the edge dislocation core in bcc iron. Most SIAs take the crowdion configuration parallel to the Burgers vector in the expansion side of the dislocation. Such crowdions are stable in the temperature range of this simulation, i.e. between 373 and 473 K, making one-dimensional random to-and-fro motion parallel to the dislocation Burgers vector staying at several atomic layers below'' the dislocation core. This means that the SIA does not approach the dislocation core. These results suggest that the stable configuration of SIAs is seriously affected by the dislocation resulting in a reduction of bias factor. ((orig.))

  7. An MD simulation of interactions between self-interstitial atoms and edge dislocation in bcc transition metals

    International Nuclear Information System (INIS)

    Kamiyama, H.; Rafii-Tabar, H.; Kawazoe, Y.; Matsui, H.

    1994-01-01

    According to our model on the mechanism of dislocation bias reduction based on the interaction of dumbbell self-interstitial atoms (SIAs) with dislocation, the bias is significantly different depending on the dumbbell configuration in the dislocation strain field. A large-scale molecular dynamics (MD) simulation is performed to reveal the stability and the mechanism of diffusion of dumbbell SIAs near the edge dislocation core in bcc iron. Most SIAs take the crowdion configuration parallel to the Burgers vector in the expansion side of the dislocation. Such crowdions are stable in the temperature range of this simulation, i.e. between 373 and 473 K, making one-dimensional random to-and-fro motion parallel to the dislocation Burgers vector staying at several atomic layers ''below'' the dislocation core. This means that the SIA does not approach the dislocation core. These results suggest that the stable configuration of SIAs is seriously affected by the dislocation resulting in a reduction of bias factor. ((orig.))

  8. Calculation of the valence charge density and binding energy in a simple metal according to the neutral atom method: the Hartree-Fock ionic potential

    International Nuclear Information System (INIS)

    Dagens, L.

    1975-01-01

    The neutral atom method is generalized in order to deal with a Hartree-Fock nonlocal ionic potential. It is used to test the following metal potential, based upon a theoretical analysis due to Hedin and Lundquist. The true HF potential is used to describe the ionic part and a simple local density scheme (the Gaspar-Kohn-Sham approximation) is used for the valence part. The method is first applied to the calculation of the rigid neutral atom valence density of a few simple metals and the corresponding form factor n(q). The choice of the ionic potential (HF or GKS) is found to have a small but significant effect as far as n(q) is concerned. A comparison with experiment is made for Al and Be, using the available X-rays structure factor measurements. Good agreement is obtained for Al with the recent results of Raccah and Heinrich. No agreement is obtained with the Be results of Brown, although the general behavior of the observed and theoretical n(g) as function of g (reciprocal vector length) are found to be quite similar. The binding energy is calculated for Li, Be, Na, Mg and Al, using the Nozieres-Pines formula for the valence-valence correlation energy. The agreement with observed values is improved considerably when the present (HF+GKS) scheme is used, instead of the HFS completely local density scheme used in a previous work. The remaining discrepancies may be ascribed to the inaccuracy of the NP formula and to the neglect of the whole valence-core correlation energy [fr

  9. Determination of trace heavy metals in soil and sediments by atomic spectrometry following preconcentration with Schiff bases on Amberlite XAD-4

    Energy Technology Data Exchange (ETDEWEB)

    Kara, Derya, E-mail: dkara@balikesir.edu.tr [Department of Chemistry, Art and Science Faculty, Balikesir University, 10100 Balikesir (Turkey); Fisher, Andrew; Hill, Steve J. [School of Earth, Ocean and Environmental Sciences, University of Plymouth, Drake Circus, Plymouth, Devon PL4 8AA (United Kingdom)

    2009-06-15

    A matrix separation and analyte preconcentration system using Amberlite XAD copolymer resins functionalized by Schiff base reactions coupled with atomic spectrometry has been developed. Three different functionalized Amberlite XAD resins were synthesized using 4-phenylthiosemicarbazide, 2,3-dihydroxybenzaldehyde and 2-thiophenecarboxaldehyde as reagents. These resins could be used to preconcentrate transition and other trace heavy metal analytes from nitric acid digests of soil and sediment samples. Analyte retention was shown to work well at pH 6.0. After treatment of the digests with sodium fluoride and buffering to pH 6, samples that contain extremely large concentrations of iron were analysed for trace analytes without the excess iron overloading the capacity of the resin. The analytes Cd, Co, Cu, Ni and Pb were preconcentrated from acid extracts of certified soil/sediment samples and then eluted with 0.1 M HNO{sub 3} directly to the detection system. Flame atomic absorption spectrometry was used as a means of detection during the studies. The efficiency of the chelating resin and the accuracy of the proposed method were evaluated by the analysis of soil (SO-2) and sediment (LGC 6157 and MESS-3) certified reference materials.

  10. A biosorption system for metal ions on Penicillium italicum - loaded on Sepabeads SP 70 prior to flame atomic absorption spectrometric determinations

    International Nuclear Information System (INIS)

    Mendil, Durali; Tuzen, Mustafa; Soylak, Mustafa

    2008-01-01

    A solid phase extraction (SPE) preconcentration system, coupled to a flame atomic absorption spectrometer (FAAS), was developed for the determination of copper(II), cadmium(II), lead(II), manganese(II), iron(III), nickel(II) and cobalt(II) ions at the μg L -1 levels on Penicillium italicum - loaded on Sepabeads SP 70. The analytes were adsorbed on biosorbent at the pH range of 8.5-9.5. The adsorbed metals were eluted with 1 mol L -1 HCl. The influences of the various analytical parameters including pH of the aqueous solutions, sample volume, flow rates were investigated for the retentions of the analyte ions. The recovery values are ranged from 95-102%. The influences of alkaline, earth alkaline and some transition metal ions were also discussed. Under the optimized conditions, the detection limits (3 s, n = 21) for analytes were in the range of 0.41 μg L -1 (cadmium) and 1.60 μg L -1 (iron). The standard reference materials (IAEA 336 Lichen, NIST SRM 1573a Tomato leaves) were analyzed to verify the proposed method. The method was successfully applied for the determinations of analytes in natural water, cultivated mushroom, lichen (Bryum capilare Hedw), moss (Homalothecium sericeum) and refined table salt samples

  11. Complementary Strategies for Directed C(sp3 )-H Functionalization: A Comparison of Transition-Metal-Catalyzed Activation, Hydrogen Atom Transfer, and Carbene/Nitrene Transfer.

    Science.gov (United States)

    Chu, John C K; Rovis, Tomislav

    2018-01-02

    The functionalization of C(sp 3 )-H bonds streamlines chemical synthesis by allowing the use of simple molecules and providing novel synthetic disconnections. Intensive recent efforts in the development of new reactions based on C-H functionalization have led to its wider adoption across a range of research areas. This Review discusses the strengths and weaknesses of three main approaches: transition-metal-catalyzed C-H activation, 1,n-hydrogen atom transfer, and transition-metal-catalyzed carbene/nitrene transfer, for the directed functionalization of unactivated C(sp 3 )-H bonds. For each strategy, the scope, the reactivity of different C-H bonds, the position of the reacting C-H bonds relative to the directing group, and stereochemical outcomes are illustrated with examples in the literature. The aim of this Review is to provide guidance for the use of C-H functionalization reactions and inspire future research in this area. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Solid sampling graphite furnace atomic absorption spectrometry for the direct analysis of microextraction solvent bars used for metal ultra-trace pre-concentration

    Science.gov (United States)

    González-Álvarez, Rafael Jesús; Pinto, Juan J.; Bellido-Milla, Dolores; Moreno, Carlos

    2017-09-01

    The potential applicability of the continuum source solid sampling graphite furnace atomic absorption spectroscopy (CS SS-GF AAS) technique has been studied to carry out the direct analysis of microextraction solvent bars used for metal ultra-trace pre-concentration in natural waters. An optimisation of the temperature program was developed for this purpose. Preliminary chamber furnace studies were performed in order to understand the behaviour of the bars with the increasing temperature. Solvent bars were filled with an acceptor solution, impregnated with an organic extractant and placed into the chamber furnace to carry out several temperature programs. Results led to perform a correct optimisation of the drying and pyrolysis steps of the furnace temperature program, which was tested with silver once completed. Blank solvent bars as well as standards containing silver were measured, obtaining a calibration curve with a correlation coefficient of 0.991. The results exhibited good repeatability and reproducibility, with relative standard deviations below 10% in both cases, indicating a promising applicability of the CS SS-GF AAS technique to directly determine metallic species in microextraction solvent bars.

  13. A biosorption system for metal ions on Penicillium italicum - loaded on Sepabeads SP 70 prior to flame atomic absorption spectrometric determinations

    Energy Technology Data Exchange (ETDEWEB)

    Mendil, Durali; Tuzen, Mustafa [Gaziosmanpasa University, Faculty of Science and Arts, Chemistry Department, 60250 Tokat (Turkey); Soylak, Mustafa [Erciyes University, Faculty of Science and Arts, Chemistry Department, 38039 Kayseri (Turkey)], E-mail: msoylak@gmail.com

    2008-04-15

    A solid phase extraction (SPE) preconcentration system, coupled to a flame atomic absorption spectrometer (FAAS), was developed for the determination of copper(II), cadmium(II), lead(II), manganese(II), iron(III), nickel(II) and cobalt(II) ions at the {mu}g L{sup -1} levels on Penicillium italicum - loaded on Sepabeads SP 70. The analytes were adsorbed on biosorbent at the pH range of 8.5-9.5. The adsorbed metals were eluted with 1 mol L{sup -1} HCl. The influences of the various analytical parameters including pH of the aqueous solutions, sample volume, flow rates were investigated for the retentions of the analyte ions. The recovery values are ranged from 95-102%. The influences of alkaline, earth alkaline and some transition metal ions were also discussed. Under the optimized conditions, the detection limits (3 s, n = 21) for analytes were in the range of 0.41 {mu}g L{sup -1} (cadmium) and 1.60 {mu}g L{sup -1} (iron). The standard reference materials (IAEA 336 Lichen, NIST SRM 1573a Tomato leaves) were analyzed to verify the proposed method. The method was successfully applied for the determinations of analytes in natural water, cultivated mushroom, lichen (Bryum capilare Hedw), moss (Homalothecium sericeum) and refined table salt samples.

  14. Analysis of heavy metals and minerals elements in the turmeric using Total-Reflection X-ray Fluorescence analysis technique and Atomic Absorption Spectrometry

    International Nuclear Information System (INIS)

    Andriamisetra, V.M.Z.

    2014-01-01

    Currently, many studies demonstrate anti-cancer and anti-inflammatory benefits of turmeric. The aims of this work is to perform analysis of metals such as calcium, chromium, manganese, iron, cobalt, nickel, copper, zinc, arsenic, bromine, rubidium, strontium, cadmium and lead in the turmeric collected from various places in Madagascar. The analysis by total reflection X-ray fluorescence technique is used to determine the concentrations of heavy metals, while the atomic absorption spectrometry is used for the determination of trace elements. Analysis results show that the concentration of calcium in the turmeric is very high, its average concentration is 1025.8 mg.kg -1 . The average concentrations of manganese, of copper and of iron are respectively 44.7 mg.kg -1 ; 19.7 mg.kg -1 and 53.6 mg.kg -1 . The average concentrations of zinc, of rubidium and of strontium are respectively 17.3 mg.kg -1 ; 35.2 mg.kg -1 and 21.7 mg.kg -1 [fr

  15. Disordered Nanohole Patterns in Metal-Insulator Multilayer for Ultra-broadband Light Absorption: Atomic Layer Deposition for Lithography Free Highly repeatable Large Scale Multilayer Growth.

    Science.gov (United States)

    Ghobadi, Amir; Hajian, Hodjat; Dereshgi, Sina Abedini; Bozok, Berkay; Butun, Bayram; Ozbay, Ekmel

    2017-11-08

    In this paper, we demonstrate a facile, lithography free, and large scale compatible fabrication route to synthesize an ultra-broadband wide angle perfect absorber based on metal-insulator-metal-insulator (MIMI) stack design. We first conduct a simulation and theoretical modeling approach to study the impact of different geometries in overall stack absorption. Then, a Pt-Al 2 O 3 multilayer is fabricated using a single atomic layer deposition (ALD) step that offers high repeatability and simplicity in the fabrication step. In the best case, we get an absorption bandwidth (BW) of 600 nm covering a range of 400 nm-1000 nm. A substantial improvement in the absorption BW is attained by incorporating a plasmonic design into the middle Pt layer. Our characterization results demonstrate that the best configuration can have absorption over 0.9 covering a wavelength span of 400 nm-1490 nm with a BW that is 1.8 times broader compared to that of planar design. On the other side, the proposed structure retains its absorption high at angles as wide as 70°. The results presented here can serve as a beacon for future performance enhanced multilayer designs where a simple fabrication step can boost the overall device response without changing its overall thickness and fabrication simplicity.

  16. Application of chitosan and its N-heterocyclic derivatives for preconcentration of noble metal ions and their determination using atomic absorption spectrometry.

    Science.gov (United States)

    Azarova, Yu A; Pestov, A V; Ustinov, A Yu; Bratskaya, S Yu

    2015-12-10

    Chitosan and its N-heterocyclic derivatives N-2-(2-pyridyl)ethylchitosan (2-PEC), N-2-(4-pyridyl) ethylchitosan (4-PEC), and N-(5-methyl-4-imidazolyl) methylchitosan (IMC) have been applied in group preconcentration of gold, platinum, and palladium for subsequent determination by atomic absorption spectroscopy (AAS) in solutions with high background concentrations of iron and sodium ions. It has been shown that the sorption mechanism, which was elucidated by XPS, significantly influences the sorption capacity of materials, the efficiency of metal ions elution after preconcentration, and, as a result, the accuracy of metal determination by AAS. We have shown that native chitosan was not suitable for preconcentration of Au(III), if the elution step was used as a part of the analysis scheme. The group preconcentration of Au(III), Pd(II), and Pt(IV) with subsequent quantitative elution using 0.1M HCl/1M thiourea solution was possible only on IMC and 4-PEC. Application of IMC for analysis of the national standard quartz ore sample proved that gold could be accurately determined after preconcentration/elution with the recovery above 80%. Copyright © 2015 Elsevier Ltd. All rights reserved.

  17. Heavy metals in brick kiln located area using atomic absorption spectrophotometer: a case study from the city of Peshawar, Pakistan.

    Science.gov (United States)

    Ishaq, M; Khan, Murad Ali; Jan, F Akbar; Ahmad, I

    2010-07-01

    Environmental pollution is one of the burning issues of the world. In developed countries, there are lot of awareness about the environment and the impact of various industries on their life and surroundings. A little has been done in this direction in developing countries. In Pakistan, a big problem is the rapid conglomeration of the brick kilns in the outskirts of nearly all the urban centers to cope with the rapid construction work in big cities. A huge amount of low-grade coal or rubber tires is used as fuel in a very non-scientific manner. The purpose of the present study was to look into the impact of the brick kilns on the different aspects of environmental pollution caused by these kilns. Concentration of metals Cu, Co, Zn, Pb, Cr, Ni, Cd, and Mn were measured on 36 soil samples collected from the area and the same number of plant samples in order to establish the distribution of heavy metals in the area and to determine the effect of this distribution on the surrounding atmosphere and the possible effects on human life.

  18. Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms

    Directory of Open Access Journals (Sweden)

    Michael Mananghaya

    2012-01-01

    Full Text Available This study addresses the inherent difficulty in synthesizing single-walled carbon nanotubes (SWCNTs with uniform chirality and well-defined electronic properties through the introduction of dopants, topological defects, and intercalation of metals. Depending on the desired application, one can modify the electronic and magnetic properties of SWCNTs through an appropriate introduction of imperfections. This scheme broadens the application areas of SWCNTs. Under this motivation, we present our ongoing investigations of the following models: (i (10, 0 and (5, 5 SWCNT doped with nitrogen (CNxNT, (ii (10, 0 and (5, 5 SWCNT with pyridine-like defects (3NV-CNxNT, (iii (10, 0 SWCNT with porphyrine-like defects (4ND-CNxNT. Models (ii and (iii were chemically functionalized with 14 transition metals (TMs: Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Ag, Pt and Au. Using the spin-unrestricted density functional theory (DFT, stable configurations, deformations, formation and binding energies, the effects of the doping concentration of nitrogen, pyridine-like and porphyrine-like defects on the electronic properties were all examined. Results reveal that the electronic properties of SWCNTs show strong dependence on the concentration and configuration of nitrogen impurities, its defects, and the TMs adsorbed.

  19. The emergence of nonbulk properties in supported metal clusters: negative thermal expansion and atomic disorder in Pt nanoclusters supported on gamma-Al2O3.

    Science.gov (United States)

    Sanchez, Sergio I; Menard, Laurent D; Bram, Ariella; Kang, Joo H; Small, Matthew W; Nuzzo, Ralph G; Frenkel, Anatoly I

    2009-05-27

    The structural dynamics-cluster size and adsorbate-dependent thermal behaviors of the metal-metal (M-M) bond distances and interatomic order-of Pt nanoclusters supported on a gamma-Al(2)O(3) are described. Data from scanning transmission electron microscopy (STEM) and X-ray absorption spectroscopy (XAS) studies reveal that these materials possess a dramatically nonbulklike nature. Under an inert atmosphere small, subnanometer Pt/gamma-Al(2)O(3) clusters exhibit marked relaxations of the M-M bond distances, negative thermal expansion (NTE) with an average linear thermal expansion coefficient alpha = (-2.4 +/- 0.4) x 10(-5) K(-1), large static disorder and dynamical bond (interatomic) disorder that is poorly modeled within the constraints of classical theory. The data further demonstrate a significant temperature-dependence to the electronic structure of the Pt clusters, thereby suggesting the necessity of an active model to describe the cluster/support interactions mediating the cluster's dynamical structure. The quantitative dependences of these nonbulklike behaviors on cluster size (0.9 to 2.9 nm), ambient atmosphere (He, 4% H(2) in He or 20% O(2) in He) and support identity (gamma-Al(2)O(3) or carbon black) are systematically investigated. We show that the nonbulk structural, electronic and dynamical perturbations are most dramatically evidenced for the smallest clusters. The adsorption of hydrogen on the clusters leads to an increase of the Pt-Pt bondlengths (due to a lifting of the surface relaxation) and significant attenuation of the disorder present in the system. Oxidation of these same clusters has the opposite effect, leading to an increase in Pt-Pt bond strain and subsequent enhancement in nonbulklike thermal properties. The structural and electronic properties of Pt nanoclusters supported on carbon black contrast markedly with those of the Pt/gamma-Al(2)O(3) samples in that neither NTE nor comparable levels of atomic disorder are observed. The Pt

  20. The flow stress of high-purity refractory body-centred cubic metals and its modification by atomic defects

    International Nuclear Information System (INIS)

    Seeger, A.

    1995-01-01

    The strong temperature and strain-rate dependence of the flow stress of high-purity refractory body-centred cubic metals has been shown to be an intrinsic property and is usually ascribed to a high Peierls barrier of a o left angle 111 right angle /2 screw dislocations. These barriers are overcome by the formation of kink pairs on the screw dislocations. The paper reports on recent, very complete flow-stress data on ultra-high purity Mo crystals obtained by two different experimental techniques and covering the temperature range 4 K to 460 K. The results are in accord with earlier work of Brunner and Diehl on α-Fe, who showed that below the so-called knee temperature, T K , three regimes in the temperature variation of the flow-stress should be distinguished. Two of them are fully accounted for by the same glide mechanism, namely elementary glide steps on {211} planes. The so-called upper bend separating these two regimes in an inherent feature of the theory of kink-pair formation and does not indicate a change in the glide mechanism. There is, however, strong evidence that the so-called lower bend, separating the range of {211} elementary glide steps from the low-temperature flow-stress regime, is due to a change in the glide mechanism. It is argued that at the lower bend the screw-dislocation cores undergo a ''first-order phase transition'' from a low-temperature configuration that allows glide of a given screw dislocation on any of its three {110} glide planes to a high-temperature configuration that can glide only on one definite {211} plane. Between T K and the lower-bend temperature, T, bcc metals may show the unique phenomena of alloy and irradiation softening. With regard to the latter phenomenon, Brunner and Diehl distinguish between ''primary'' and ''secondary'' softening. It is shown that alloy softening and the ''secondary irradiation softening'' of bcc metals may be explained by an ''overheating'' of the phase transition in the dislocation core. (orig./WL)