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Sample records for alkali-metal atoms li

  1. Antiproton and proton collisions with the alkali-metal atoms Li, Na, and K

    DEFF Research Database (Denmark)

    Lühr, Armin Christian; Saenz, Alejandro

    2008-01-01

    Single-electron ionization and excitation cross sections as well as cross sections for excitation into the first excited p state of the alkali-metal atoms Li(2s), Na(3s), and K(4s) colliding with antiprotons and protons were calculated using a time-dependent channel-coupling approach. For antipro......Single-electron ionization and excitation cross sections as well as cross sections for excitation into the first excited p state of the alkali-metal atoms Li(2s), Na(3s), and K(4s) colliding with antiprotons and protons were calculated using a time-dependent channel-coupling approach...

  2. 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).

  3. High-Order Dispersion Coefficients for Alkali-metal Atoms

    Institute of Scientific and Technical Information of China (English)

    KANG Shuai; DING Chi-Kun; CHEN Chang-Yong; WU Xue-Qing

    2013-01-01

    High-order dispersion coefficients C9,C11,C12,and C13 for the ground-state alkali-metals were calculated by combining the l-dependent model potential of alkali-metal atoms and linear variation method based on B-spline basis functions.The results were compared.

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

    International Nuclear Information System (INIS)

    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 obtained for the momentum density, moments of momentum density and Compton profile are found to be in good agreement with the results of more detailed configuration-interaction calculations for the atom 3Li. Similar results for 11Na, 19K and 37Rb are compared with the corresponding Hartree-Fock-Roothan values only, for want of data from other realistic calculations. (author)

  5. Hall Determination of Atomic Radii of Alkali Metals

    Science.gov (United States)

    Houari, Ahmed

    2008-01-01

    I will propose here an alternative method for determining atomic radii of alkali metals based on the Hall measurements of their free electron densities and the knowledge of their crystal structure. (Contains 2 figures.)

  6. 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.

  7. Inner-shell excitation of alkali-metal atoms

    International Nuclear Information System (INIS)

    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

  8. Reactions between cold methyl halide molecules and alkali-metal atoms

    CERN Document Server

    Lutz, Jesse J

    2013-01-01

    We investigate the potential energy surfaces and activation energies for reactions between methyl halide molecules CH$_{3}X$ ($X$ = F, Cl, Br, I) and alkali-metal atoms $A$ ($A$ = Li, Na, K, Rb) using high-level {\\it ab initio} calculations. We examine the anisotropy of each intermolecular potential energy surface (PES) and the mechanism and energetics of the only available exothermic reaction pathway, ${\\rm CH}_{3}X+A\\rightarrow{\\rm CH}_{3}+AX$. The region of the transition state is explored using two-dimensional PES cuts and estimates of the activation energies are inferred. Nearly all combinations of methyl halide and alkali-metal atom have positive barrier heights, indicating that reactions at low temperatures will be slow.

  9. Reactions between cold methyl halide molecules and alkali-metal atoms

    International Nuclear Information System (INIS)

    We investigate the potential energy surfaces and activation energies for reactions between methyl halide molecules CH3X (X = F, Cl, Br, I) and alkali-metal atoms A (A = Li, Na, K, Rb) using high-level ab initio calculations. We examine the anisotropy of each intermolecular potential energy surface (PES) and the mechanism and energetics of the only available exothermic reaction pathway, CH3X + A → CH3 + AX. The region of the transition state is explored using two-dimensional PES cuts and estimates of the activation energies are inferred. Nearly all combinations of methyl halide and alkali-metal atom have positive barrier heights, indicating that reactions at low temperatures will be slow

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

    Indian Academy of Sciences (India)

    Pranab Sarkar; Anupam Sarkar; S N Roy; B Talukdar

    2003-03-01

    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 obtained for the momentum density, moments of momentum density and Compton profile are found to be in good agreement with the results of more detailed configuration-interaction calculations for the atom 3Li. Similar results for 11Na, 19K and 37Rb are compared with the corresponding Hartree–Fock–Roothaan values only, for want of data from other realistic calculations.

  11. Hyperfine-induced quadrupole moments of alkali-metal atom ground states and their implications for atomic clocks

    CERN Document Server

    Derevianko, Andrei

    2016-01-01

    Spherically-symmetric ground states of alkali-metal atoms do not posses electric quadrupole moments. However, the hyperfine interaction between nuclear moments and atomic electrons distorts the spherical symmetry of electronic clouds and leads to non-vanishing atomic quadrupole moments. We evaluate these hyperfine-induced quadrupole moments using techniques of relativistic many-body theory and compile results for Li, Na, K, Rb, and Cs atoms. For heavy atoms we find that the hyperfine-induced quadrupole moments are strongly (two orders of magnitude) enhanced by correlation effects. We further apply the results of the calculation to microwave atomic clocks where the coupling of atomic quadrupole moments to gradients of electric fields leads to clock frequency uncertainties. We show that for $^{133}$Cs atomic clocks, the spatial gradients of electric fields must be smaller than $30 \\, \\mathrm{V}/\\mathrm{cm}^2$ to guarantee fractional inaccuracies below $10^{-16}$.

  12. Adsorption of alkali metal atoms on germanene: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Pang, Qing, E-mail: pangqingjkd@163.com [College of Science, Xi’an University of Architecture and Technology, Xi’an 710055, Shaanxi (China); Zhang, Chun-ling; Li, Long; Fu, Zhi-qiang [College of Science, Xi’an University of Architecture and Technology, Xi’an 710055, Shaanxi (China); Wei, Xiu-mei [College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, Shaanxi (China); Song, Yu-ling [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, Henan (China)

    2014-09-30

    Highlights: • All alkali metal (AM) atoms considered prefer to bind on the hexagonal hollow site of germanene. • AM adsorption makes the semimetallic germanene become to be metallic. • A small band gap opens at Dirac point for AM/germanene system without degrading of electronic properties. • The band gap and charge carriers for AM/germanene system can be tuned by changing the AM coverage. • AM/germanene systems show potential applications in germanene based field effect transistors. - Abstract: The structural, energetic and electronic properties of alkali metal (AM) atoms (including Li, Na and K) adsorbed germanene with a wide range of coverages are investigated by means of first-principles calculations. All AM atoms we considered prefer to bind on the hexagonal hollow site of germanene. In contrast to graphene, the interaction between adatom and germanene surface is quite strong due to its buckled hexagonal structure. As the increasing adatom coverage, the binding between AM atom and germanene sheet is weakened, due to the enhanced adatom–adatom repulsion while the decreased adatom-germanene attraction at high coverage. As a consequence of heavy charge transfer from AM to germanene, the formed adatom–Ge bonds perform mainly an ionic character. Through adsorption, the semimetallic germanene becomes to be metallic with its Dirac point moving below the Fermi level, thus making germanene behave as n-type doped. In addition, a small band gap can be opened at the Dirac point, and both the band gap and the concentration of charge carries of AM/germanene system can be tuned by controlling the adatom coverage. The strong binding of AM adatoms to germanene and the rich electronic properties of the AM/germanene systems suggest possible potential applications in germanene based field effect transistor (FET) devices.

  13. Properties of alkali metal atoms deposited on a MgO surface: a systematic experimental and theoretical study.

    Science.gov (United States)

    Finazzi, Emanuele; Di Valentin, Cristiana; Pacchioni, Gianfranco; Chiesa, Mario; Giamello, Elio; Gao, Hongjun; Lian, Jichun; Risse, Thomas; Freund, Hans-Joachim

    2008-01-01

    The adsorption of small amounts of alkali metal atoms (Li, Na, K, Rb, and Cs) on the surface of MgO powders and thin films has been studied by means of EPR spectroscopy and DFT calculations. From a comparison of the measured and computed g values and hyperfine coupling constants (hfccs), a tentative assignment of the preferred adsorption sites is proposed. All atoms bind preferentially to surface oxide anions, but the location of these anions differs as a function of the deposition temperature and alkali metal. Lithium forms relatively strong bonds with MgO and can be stabilized at low temperatures on terrace sites. Potassium interacts very weakly with MgO and is stabilized only at specific sites, such as at reverse corners where it can interact simultaneously with three surface oxygen atoms (rubidium and cesium presumably behave in the same way). Sodium forms bonds of intermediate strength and could, in principle, populate more than a single site when deposited at room temperature. In all cases, large deviations of the hfccs from the gas-phase values are observed. These reductions in the hfccs are due to polarization effects and are not connected to ionization of the alkali metal, which would lead to the formation of an adsorbed cation and a trapped electron. In this respect, hydrogen atoms behave completely differently. Under similar conditions, they form (H(+))(e(-)) pairs. The reasons for this different behavior are discussed. PMID:18381711

  14. Hyperfine-frequency shifts of alkali-metal atoms during long-range collisions

    CERN Document Server

    McGuyer, B H

    2013-01-01

    Collisions with chemically inert atoms or molecules change the hyperfine coupling of an alkali-metal atom through the hyperfine-shift interaction. This interaction is responsible for the pressure shifts of the microwave resonances of alkali-metal atoms in buffer gases, is an important spin interaction in alkali-metal--noble-gas van der Waals molecules, and is anticipated to enable the magnetoassociation of ultracold molecules such as RbSr. An improved estimate is presented for the long-range asymptote of this interaction for Na, K, Rb, and Cs. To test the results, the change in hyperfine coupling due to a static electric field is estimated and reasonable agreement is found.

  15. Electric dipole polarizabilities at imaginary frequencies for the alkali-metal, alkaline-earth, and inert gas atoms

    CERN Document Server

    Derevianko, Andrei; Babb, James F

    2009-01-01

    The electric dipole polarizabilities evaluated at imaginary frequencies for hydrogen, the alkali-metal atoms, the alkaline earth atoms, and the inert gases are tabulated along with the resulting values of the atomic static polarizabilities, the atom-surface interaction constants, and the dispersion (or van der Waals) constants for the homonuclear and the heteronuclear diatomic combinations of the atoms.

  16. Electric dipole polarizabilities of Rydberg states of alkali-metal atoms

    Science.gov (United States)

    Yerokhin, V. A.; Buhmann, S. Y.; Fritzsche, S.; Surzhykov, A.

    2016-09-01

    Calculations of the static electric-dipole scalar and tensor polarizabilities are presented for two alkali-metal atoms, Rb and Cs, for the n S , n P½,3 /2 , and n D3 /2 ,5 /2 states with large principal quantum numbers up to n =50 . The calculations are performed within an effective one-electron approximation, based on the Dirac-Fock Hamiltonian with a semiempirical core-polarization potential. The obtained results are compared with those from a simpler semiempirical approach and with available experimental data.

  17. Prospects for sympathetic cooling of polar molecules: NH with alkali-metal and alkaline-earth atoms - a new hope

    CERN Document Server

    Soldán, Pavel; Hutson, Jeremy M

    2009-01-01

    We explore the potential energy surfaces for NH molecules interacting with alkali-metal and alkaline-earth atoms using highly correlated ab-initio electronic structure calculations. The surfaces for interaction with alkali-metal atoms have deep wells dominated by covalent forces. The resulting strong anisotropies will produce strongly inelastic collisions. The surfaces for interaction with alkaline-earth atoms have shallower wells that are dominated by induction and dispersion forces. For Be and Mg the anisotropy is small compared to the rotational constant of NH, so that collisions will be relatively weakly inelastic. Be and Mg are thus promising coolants for sympathetic cooling of NH to the ultracold regime.

  18. Ab initio interaction potentials and scattering lengths for ultracold mixtures of metastable helium and alkali-metal atoms

    Science.gov (United States)

    Kedziera, Dariusz; Mentel, Łukasz; Żuchowski, Piotr S.; Knoop, Steven

    2015-06-01

    We have obtained accurate ab initio +4Σ quartet potentials for the diatomic metastable triplet helium+alkali-metal (Li, Na, K, Rb) systems, using all-electron restricted open-shell coupled cluster singles and doubles with noniterative triples corrections CCSD(T) calculations and accurate calculations of the long-range C6 coefficients. These potentials provide accurate ab initio quartet scattering lengths, which for these many-electron systems is possible, because of the small reduced masses and shallow potentials that result in a small amount of bound states. Our results are relevant for ultracold metastable triplet helium+alkali-metal mixture experiments.

  19. Research Investigation Directed Toward Extending the Useful Range of the Electromagnetic Spectrum. [atomic spectra and electronic structure of alkali metals

    Science.gov (United States)

    Hartmann, S. R.; Happer, W.

    1974-01-01

    The report discusses completed and proposed research in atomic and molecular physics conducted at the Columbia Radiation Laboratory from July 1972 to June 1973. Central topics described include the atomic spectra and electronic structure of alkali metals and helium, molecular microwave spectroscopy, the resonance physics of photon echoes in some solid state systems (including Raman echoes, superradiance, and two photon absorption), and liquid helium superfluidity.

  20. Alkali metal and simple gas atom adsorption and coadsorption on transition metal surfaces

    CERN Document Server

    Norris, A G

    2000-01-01

    system is formed by adsorption of potassium or cesium on the Ni(100)c(2x2)-O overlayer. The difficulty of the structural fit is compounded' by the size of the unit cell. In this study, Anomalous Scattering was used to investigate whether there is a contribution from the nickel substrate to the reconstruction. Measurements of the fractional order rods at 10 eV and 200 eV below the nickel K edge (8333 eV) showed no discernible differences and involvement of the nickel substrate in the reconstruction can be eliminated. Alkali metal coadsorption systems represent a step along the pathway from simple model adsorbate overlayers to more technologically relevant real systems. Such is their complexity, however, that very few systems have been solved structurally. Presented here are SXRD and STM investigations of two such systems. The first study involves potassium adsorption on the Ni(100)(2x2)p4g-N surface, where a clock reconstruction is present with the nickel substrate atoms rotated in alternate clockwise and anti...

  1. Structure of the Alkali-metal-atom-Strontium molecular ions: towards photoassociation and formation of cold molecular ions

    OpenAIRE

    Aymar, Mireille; Guérout, Romain; Dulieu, Olivier

    2011-01-01

    The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging ...

  2. Dispersion coefficients for the interactions of the alkali-metal and alkaline-earth-metal ions and inert-gas atoms with a graphene layer

    Science.gov (United States)

    Kaur, Kiranpreet; Arora, Bindiya; Sahoo, B. K.

    2015-09-01

    Largely motivated by a number of applications, the van der Waals dispersion coefficients C3 of the alkali-metal ions Li+,Na+,K+, and Rb+, the alkaline-earth-metal ions Ca+,Sr+,Ba+, and Ra+, and the inert-gas atoms He, Ne, Ar, and Kr with a graphene layer are determined precisely within the framework of the Dirac model. For these calculations, we evaluate the dynamic polarizabilities of the above atomic systems very accurately by evaluating the transition matrix elements employing relativistic many-body methods and using the experimental values of the excitation energies. The dispersion coefficients are given as functions of the separation distance of an atomic system from the graphene layer and the ambiance temperature during the interactions. For easy extraction of these coefficients, we give a logistic fit to the functional forms of the dispersion coefficients in terms of the separation distances at room temperature.

  3. Ab initio properties of the ground-state polar and paramagnetic europium-alkali-metal-atom and europium-alkaline-earth-metal-atom molecules

    CERN Document Server

    Tomza, Michał

    2014-01-01

    The properties of the electronic ground state of the polar and paramagnetic europium-$S$-state-atom molecules have been investigated. Ab initio techniques have been applied to compute the potential energy curves for the europium-alkali-metal-atom, Eu$X$ ($X$=Li, Na, K, Rb, Cs), europium-alkaline-earth-metal-atom, Eu$Y$ ($Y$=Be, Mg, Ca, Sr, Ba), and europium-ytterbium, EuYb, molecules in the Born-Oppenheimer approximation for the high-spin electronic ground state. The spin restricted open-shell coupled cluster method restricted to single, double, and noniterative triple excitations, RCCSD(T), was employed and the scalar relativistic effects within the small-core energy-consistent pseudopotentials were included. The permanent electric dipole moments and static electric dipole polarizabilities were computed. The leading long-range coefficients describing the dispersion interaction between atoms at large internuclear distances $C_6$ are also reported. The EuK, EuRb, and EuCs molecules are examples of species poss...

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

    International Nuclear Information System (INIS)

    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

  5. Sensitive determination of the spin polarization of optically pumped alkali-metal atoms using near-resonant light.

    Science.gov (United States)

    Ding, Zhichao; Long, Xingwu; Yuan, Jie; Fan, Zhenfang; Luo, Hui

    2016-01-01

    A new method to measure the spin polarization of optically pumped alkali-metal atoms is demonstrated. Unlike the conventional method using far-detuned probe light, the near-resonant light with two specific frequencies was chosen. Because the Faraday rotation angle of this approach can be two orders of magnitude greater than that with the conventional method, this approach is more sensitive to the spin polarization. Based on the results of the experimental scheme, the spin polarization measurements are found to be in good agreement with the theoretical predictions, thereby demonstrating the feasibility of this approach. PMID:27595707

  6. Cooper minima in the transitions from low-excited and Rydberg states of alkali-metal atoms

    OpenAIRE

    Beterov, I. I.; Mansell, C. W.; Yakshina, E. A.; Ryabtsev, I. I.; Tretyakov, D. B.; Entin, V. M.; MacCormick, C.; Piotrowicz, M. J.; Kowalczyk, A.; S. Bergamini

    2012-01-01

    The structure of the Cooper minima in the transition probabilities and photoionization cross-sections for low-excited and Rydberg nS, nP, nD and nF states of alkali-metal atoms has been studied using a Coulomb approximation and a quasiclassical model. The range of applicability of the quasiclassical model has been defined from comparison with available experimental and theoretical data on dipole moments, oscillator strengths, and photoionization cross-sections. A new Cooper minimum for transi...

  7. Cooper minima in the transitions from low-excited and Rydberg states of alkali-metal atoms

    CERN Document Server

    Beterov, I I; Yakshina, E A; Ryabtsev, I I; Tretyakov, D B; Entin, V M; MacCormick, C; Piotrowicz, M J; Kowalczyk, A; Bergamini, S

    2012-01-01

    The structure of the Cooper minima in the transition probabilities and photoionization cross-sections for low-excited and Rydberg nS, nP, nD and nF states of alkali-metal atoms has been studied using a Coulomb approximation and a quasiclassical model. The range of applicability of the quasiclassical model has been defined from comparison with available experimental and theoretical data on dipole moments, oscillator strengths, and photoionization cross-sections. A new Cooper minimum for transitions between rubidium Rydberg states has been found.

  8. [The Measuring Method of Atomic Polarization of Alkali Metal Vapor Based on Optical Rotation and the Analysis of the Influence Factors].

    Science.gov (United States)

    Shang, Hui-ning; Quan, Wei; Chen, Yao; Li, Yang; Li, Hong

    2016-02-01

    High sensitivity measurements of inertia and magnetic field could be achieved by utilizing a category of devices, which manipulate the atomic spins in the spin-exchange-relaxation-free regime. The alkali cell which contains the alkali metal vapor is used to sense magnetic field and inertia. The atomic number density of alkali vapor and the polarization of alkali metal vapor are two of the most important parameters of the cell. They play an important role in the research on atomic spins in the spin-exchange-relaxation-free regime. Besides, optical polarization plays an important role in quantum computing and atomic physics. We propose a measurement of alkali vapor polarization and alkali number density by detecting the optical rotation in one system. This method simplifies existing experimental equipment and processes. A constant bias magnetic field is applied and the Faraday rotation angle is detected by a bunch of the probe beam to deduce alkali-metal density. Then the magnetic field is closed and a bunch of the pump laser is utilized to polarize alkali-metal. Again, the probe beam is utilized to obtain the polarization of alkali metal. The alkali density obtained at first is used to deduce the polarization. This paper applies a numerical method to analyze the Faraday rotation and the polarization rotation. According to the numerical method, the optimal wavelength for the experiment is given. Finally, the fluctuation of magnetic field and wavelength on signal analysis are analyzed. PMID:27209720

  9. Long-range interactions between the alkali-metal atoms and alkaline earth ions

    CERN Document Server

    Kaur, Jasmeet; Arora, Bindiya; Sahoo, B K

    2014-01-01

    Accurate knowledge of interaction potentials among the alkali atoms and alkaline earth ions is very useful in the studies of cold atom physics. Here we carry out theoretical studies of the long-range interactions among the Li, Na, K, and Rb alkali atoms with the Ca$^+$, Ba$^+$, Sr$^+$, and Ra$^+$ alkaline earth ions systematically which are largely motivated by their importance in a number of applications. These interactions are expressed as a power series in the inverse of the internuclear separation $R$. Both the dispersion and induction components of these interactions are determined accurately from the algebraic coefficients corresponding to each power combination in the series. Ultimately, these coefficients are expressed in terms of the electric multipole polarizabilities of the above mentioned systems which are calculated using the matrix elements obtained from a relativistic coupled-cluster method and core contributions to these quantities from the random phase approximation. We also compare our estim...

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

    Energy Technology Data Exchange (ETDEWEB)

    Liu, X. H.; Luo, H.; Qu, T. L., E-mail: qutianliang@nudt.edu.cn; Yang, K. Y.; Ding, Z. C. [College of Optoelectronic Science and Engineering, National University of Defense Technology, Changsha 410073 (China)

    2015-10-15

    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 {sup 87}Rb D1 line absorption cross sections. We then measured the absorption profile of the sample cell, from which we calculated the {sup 87}Rb number densities at different temperatures. Then we measured the frequency shifts resulted from the spin polarization of the {sup 87}Rb 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.

  12. Characterization of Alkali Metal Dispensers and Non-Evaporable Getter Pumps in Ultra-High Vacuum Systems for Cold Atomic Sensors

    OpenAIRE

    Scherer, David R.; Fenner, David B.; Hensley, Joel M.

    2012-01-01

    A glass ultrahigh vacuum chamber with rubidium alkali metal dispensers and non-evaporable getter pumps has been developed and used to create a cold atomic sample in a chamber that operates with only passive vacuum pumps. The ion-mass spectrum of evaporated gases from the alkali metal dispenser has been recorded as a function of dispenser current. The efficacy of the non-evaporable getter pumps in promoting and maintaining vacuum has been characterized by observation of the Rb vapor optical ab...

  13. The Trapping and Cooling of Alkalis Metal Atoms%碱金属原子的囚禁与冷却

    Institute of Scientific and Technical Information of China (English)

    邓海明; 李璋

    2012-01-01

      描述了如何利用激光以及磁场构建光学粘胶、激光阱、磁阱、磁光阱等实现对碱金属的囚禁与冷却,旨在明晰的呈现BEC实验实现的关键技术、物理原理以及各种装置的优缺点。%  This essay describes how to use laser and magnetic field to construct optical molasses ,laser trap ,mag-netic trap and magneto -optical trap to trap and cool alkali-metal atoms .It presents clearly the key experimental technologies of Bose-Einstein condensate ,the physical principle and the relative advantages and disadvantages of different equipments .

  14. Evidence for alkali metal induced intermolecular acetylenic hydrogen atom transfer between hydrogen-bonded alkyne complexes in solid argon

    International Nuclear Information System (INIS)

    Condensation of acetylene, propyne, and 2-butyne/acetylene mixtures with heavy alkali metal atoms (Na, K, Cs) in an argon matrix at 15 K has led to the appearance of infrared absorptions due to ethylene, propylene, and trans-2-butene, respectively. These results stand in sharp contrast with the products obtained with lithium. Isotopic studies have shown that ethylene formation involved three different acetylene molecules and evidenced a difference in the product yield with hydrogen vs. deuterium as well as a preference for trans- vs. cis-C2H2D2 formation, which is discussed and rationalized by differences in the zero point energies for the different mixed deuterium isotopes of the intermediate vinyl radical. This trend is amplified by methyl substitution. Spectroscopic evidence was found in these experiments for cesium acetylide (Cs+C2H-) and a cesium-acetylene π complex, which are involved in the intermolecular acetylenic hydrogen atom transfer process. 26 references, 3 figures, 2 tables

  15. Atomic many-body effects and Lamb shifts in alkali metals

    CERN Document Server

    Ginges, J S M

    2016-01-01

    We present a detailed study of the Flambaum-Ginges radiative potential method which enables the accurate inclusion of quantum electrodynamics (QED) radiative corrections in a simple manner in atoms, ions, and molecules over the range 10<=Z<=120, where Z is the nuclear charge. Calculations are performed for binding energy shifts to the lowest valence s, p, and d waves over the series of alkali atoms Na to E119. The high accuracy of the radiative potential method is demonstrated by comparison with rigorous QED calculations in frozen atomic potentials, with deviations on the level of 1%. The many-body effects of core relaxation and second- and higher-order perturbation theory on the interaction of the valence electron with the core are calculated. The inclusion of many-body effects tends to increase the size of the shifts, with the enhancement particularly significant for d waves; for K to E119, the self-energy shifts for d waves are only an order of magnitude smaller than the s-wave shifts. It is shown th...

  16. Structural phase stability, electronic structure and mechanical properties of alkali metal hydrides AMH4 (A=Li, Na; M=B, AL)

    Science.gov (United States)

    Santhosh, M.; Rajeswarapalanichamy, R.

    2016-01-01

    The structural stability of Alkali metal hydrides AMH4 (A=Li, Na; M=B, Al) is analyzed among the various crystal structures, namely hexagonal (P63mc), tetragonal (P42/nmc), tetragonal (P-421c), tetragonal (I41/a), orthorhombic (Pnma) and monoclinic (P21/c). It is observed that, orthorhombic (Pnma) phase is the most stable structure for LiBH4, monoclinic (P21/c) for LiAlH4, tetragonal (P42/nmc) for NaBH4 and tetragonal (I41/a) for NaAlH4 at normal pressure. Pressure induced structural phase transitions are observed in LiBH4, LiAlH4, NaBH4 and NaAlH4 at the pressures of 4 GPa, 36.1 GPa, 26.5 GPa and 46 GPa respectively. The electronic structure reveals that these metal hydrides are wide band gap insulators. The calculated elastic constants indicate that these metal hydrides are mechanically stable at normal pressure.

  17. Ab initio study of the adsorption, diffusion, and intercalation of alkali metal atoms on the (0001) surface of the topological insulator Bi{sub 2}Se{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Ryabishchenkova, A. G., E-mail: ryaange@gmail.com; Otrokov, M. M.; Kuznetsov, V. M.; Chulkov, E. V. [Tomsk State University (Russian Federation)

    2015-09-15

    Ab initio study of the adsorption, diffusion, and intercalation of alkali metal adatoms on the (0001) step surface of the topological insulator Bi{sub 2}Se{sub 3} has been performed for the case of low coverage. The calculations of the activation energies of diffusion of adatoms on the surface and in van der Waals gaps near steps, as well as the estimate of diffusion lengths, have shown that efficient intercalation through steps is possible only for Li and Na. Data obtained for K, Rb, and Cs atoms indicate that their thermal desorption at high temperatures can occur before intercalation. The results have been discussed in the context of existing experimental data.

  18. Spectrum, radial wave functions, and hyperfine splittings of the Rydberg states in heavy alkali-metal atoms

    Science.gov (United States)

    Sanayei, Ali; Schopohl, Nils

    2016-07-01

    We present numerically accurate calculations of the bound-state spectrum of the highly excited valence electron in the heavy alkali-metal atoms solving the radial Schrödinger eigenvalue problem with a modern spectral collocation method that applies also for a large principal quantum number n ≫1 . As an effective single-particle potential we favor the reputable potential of Marinescu et al. [Phys. Rev. A 49, 982 (1994)], 10.1103/PhysRevA.49.982. Recent quasiclassical calculations of the quantum defect of the valence electron agree for orbital angular momentum l =0 ,1 ,2 ,... overall remarkably well with the results of the numerical calculations, but for the Rydberg states of rubidium and also cesium with l =3 this agreement is less fair. The reason for this anomaly is that in rubidium and cesium the potential acquires for l =3 deep inside the ionic core a second classical region, thus invalidating a standard Wentzel-Kramers-Brillouin (WKB) calculation with two widely spaced turning points. Comparing then our numerical solutions of the radial Schrödinger eigenvalue problem with the uniform analytic WKB approximation of Langer constructed around the remote turning point rn,j ,l (" close=")n -δ0)">+ we observe everywhere a remarkable agreement, apart from a tiny region around the inner turning point rn,j ,l (-). For s states the centrifugal barrier is absent and no inner turning point exists: rn,j ,0 (-)=0 . With the help of an ansatz proposed by Fock we obtain for the s states a second uniform analytic approximation to the radial wave function complementary to the WKB approximation of Langer, which is exact for r →0+ . From the patching condition, that is, for l =0 the Langer and Fock solutions should agree in the intermediate region 0 application we consider recent spectroscopic data for the hyperfine splittings of the isotopes 85Rb and 87Rb and find a remarkable agreement with the predicted scaling relation An,j ,0 (HFS )=const .

  19. Influence of alkali metals (Na, Li, Rb) on the performance of electrostatic spray-assisted vapor deposited Cu2ZnSn(S,Se)4 solar cells

    Science.gov (United States)

    Altamura, Giovanni; Wang, Mingqing; Choy, Kwang-Leong

    2016-02-01

    Electrostatic Spray-Assisted Vapor Deposition (ESAVD) is a non-vacuum and cost-effective method to deposit metal oxide, various sulphide and chalcogenide at large scale. In this work, ESAVD was used to deposit Cu2ZnSn(S1-xSex)4 (CZTSSe) absorber. Different alkali metals like Na, Li and Rb were incorporated in CZTSSe compounds to further improve the photovoltaic performances of related devices. In addition, to the best of our knowledge, no experimental study has been carried out to test the effect of Li and Rb incorporation in CZTSSe solar cells. X-ray diffraction, Raman spectroscopy, scanning electron microscopy, and glow discharge spectroscopy have been used to characterize the phase purity, morphology and composition of as-deposited CZTSSe thin films. Photovoltaic properties of the resulting devices were determined by completing the solar cells as follows: Mo/CZTSSe/CdS/i-ZnO/Al:ZnO/Ni/Al. The results showed that Li, Na and Rb incorporation can increase power conversion efficiency of CZTS devices up to 5.5%. The introduction of a thiourea treatment, has improved the quality of the absorber|buffer interface, pushed the device efficiency up to 6.3% which is at the moment the best reported result for ESAVD deposited CZTSSe solar cells.

  20. A hetero-alkali-metal version of the utility amide LDA: lithium-potassium diisopropylamide.

    Science.gov (United States)

    Armstrong, David R; Kennedy, Alan R; Mulvey, Robert E; Robertson, Stuart D

    2013-03-14

    Designed to extend the synthetically important alkali-metal diisopropylamide [N(i)Pr(2); DA] class of compounds, the first example of a hetero-alkali-metallic complex of DA has been prepared as a partial TMEDA solvate. Revealed by an X-ray crystallographic study, its structure exists as a discrete lithium-rich trinuclear Li(2)KN(3) heterocycle, with TMEDA only solvating the largest of the alkali-metals, with the two-coordinate lithium atoms being close to linearity [161.9(2)°]. A variety of NMR spectroscopic studies, including variable temperature and DOSY NMR experiments, suggests that this new form of LDA maintains its integrity in non-polar hydrocarbon solution. This complex thus represents a rare example of a KDA molecule which is soluble in non-polar medium without the need for excessive amounts of solubilizing Lewis donor being added.

  1. The effects of correlation, relativity, exchange, channels coupling and polarization in scattering of electrons by alkali-metal atoms and alkali-like ions

    International Nuclear Information System (INIS)

    The present review briefly presents the growing experimental as well as theoretical interest in recent years in the effects of correlation, relativity, exchange, channels coupling and polarization on the high precision scattering of electron by alkali-metal atoms and alkali-like ions. Many high precision experiments have been performed which need very high accurate theoretical prediction for correct interpretation and identification of different physical effects involved. Several sophisticated theoretical techniques have been developed for inclusion of the above mentioned effects which play an extremely important role in order to obtain results of high accuracy for understanding experimental observation of high precision. At present, we do not have a comprehensive and practical atomic scattering theory which accounts for all these effects on an equal footing. Future challenges and directions, in reliable electron-atom scattering calculations, have been discussed and suggested. (author). 136 refs, 16 figs

  2. Methods of recovering alkali metals

    Science.gov (United States)

    Krumhansl, James L; Rigali, Mark J

    2014-03-04

    Approaches for alkali metal extraction, sequestration and recovery are described. For example, a method of recovering alkali metals includes providing a CST or CST-like (e.g., small pore zeolite) material. The alkali metal species is scavenged from the liquid mixture by the CST or CST-like material. The alkali metal species is extracted from the CST or CST-like material.

  3. Superconductivity in ternary iron pnictides: AFe2As2 (A = alkali metal) and LiFeAs

    International Nuclear Information System (INIS)

    Superconductivity is observed in AFe2As2 (A = Cs, Rb, K) at temperatures below 4 K. The metastable compound NaFe2As2 displays superconductivity with a high Tc=25K. These compounds are considered to be strongly hole-overdoped. The stoichiometric LiFeAs is superconducting below 18 K. The origin of superconductivity in LiFeAs is critically investigated and we show that Li deficiency cannot explain the experimental results. We propose that superconducting LiFeAs is stoichiometric and it is equivalent to the high-pressure state of other undoped iron pnictides.

  4. Chemistry of recoil atoms of bromine-82 in neutron-irradiated crystalline perbromates of the alkali metals and ammonium

    Energy Technology Data Exchange (ETDEWEB)

    Gavrilov, V.V.; Isupov, V.K.; Kirin, I.S.

    1975-01-01

    It was established by ion exchange chromatography that the recoil atoms of bromine-82 in perbromates with thermal neutrons are stabilized in the form of five valence forms: BrO/sub 4//sup -/, BrO/sub 3//sup -/, BrO/sub 2//sup -/, BrO/sup -/, Br/sup -/. The retention of bromine-82 of BrO/sub 4//sup -/ is 2.1 +- 0.4 percent for LiBrO/sub 4/, 2.1 +- 0.4 percent for NaBrO/sub 4/, 2.3 +- 0.4 percent for KBrO/sub 4/, 2.6 +- 0.4 percent for RbBrO/sub 4/, 2.2 +- 0.4 percent for CsBrO/sub 4/, and 1.6 +- 0.4 percent for NH/sub 4/BrO/sub 4/.

  5. Crystal growth and evaluation of scintillation properties of Eu and alkali-metal co-doped LiSrAlF{sub 6} single crystals for thermal neutron detector

    Energy Technology Data Exchange (ETDEWEB)

    Wakahara, Shingo; Yokota, Yuui; Yamaji, Akihiro; Fujimoto, Yutaka; Sugiyama, Makoto; Kurosawa, Shunsuke [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Yanagida, Takayuki [New Industry Creation Hatchery Center (NICHe), 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579 (Japan); Pejchal, Jan [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Institute of Physics AS CR, Cukrovarnicka 10, Prague 16253 (Czech Republic); Kawaguchi, Noriaki [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Tokuyama, Co. Ltd., Shibuya 3-chome, Shibuya-ku, Tokyo 150-8383 (Japan); Fukuda, Kentaro [Tokuyama, Co. Ltd., Shibuya 3-chome, Shibuya-ku, Tokyo 150-8383 (Japan); Yoshikawa, Akira [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); New Industry Creation Hatchery Center (NICHe), 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579 (Japan)

    2012-12-15

    In recent work, Na co-doping have found to improve the light output of Eu doped LiCaAlF{sub 6} (Eu:LiCAF) for thermal neutron scintillator. We grew Eu 2% and alkali metal 1% co-doped LiSAF crystals by Micro-Pulling down method to understand the effect of alkali metal co-doping on scintillation properties and mechanism compared with LiCAF. In photo- and {alpha}-ray induced radio-luminescence spectra of the all grown crystals, the emissions from d-f transition of Eu{sup 2+} were observed. Without relation to excitation source, decay times of co-doped LiSAF were longer than Eu only doped one. The light yield of Na, K and Cs co-doped LiSAF under {sup 252}Cf neutron excitation were improved. Especially, K co-doped Eu:LiSAF reached 33200 ph/n, which outperformed Eu only doped one by approximately 20% (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. Phonon dispersion in alkali metals and their equiatomic sodium-based binary alloys

    Institute of Scientific and Technical Information of China (English)

    Aditya M. VORA

    2008-01-01

    In the present article, the theoretical calcula-tions of the phonon dispersion curves (PDCs) of five alkali metals viz. Li, Na, K, Rb, Cs and their four equia-tomic sodium-based binary alloys viz. Na0.5Li0.5,Na0.5K0.5, Na0.5Rb0.5 and Na0.5Cs0.5 to second order in a local model potential is discussed in terms of the real-space sum of the Born yon Karman central force con-stants. Instead of the concentration average of the force constants of pure alkali metals, the pseudo-alloy-atom (PAA) is adopted to directly compute the force constants of the four equiatomic sodium based binary alloys and was successfully applied. The exchange and correlation functions due to the Hartree (H) and Ichimaru-Utsumi (IU) are used to investigate the influence of the screening effects. The phonon frequencies of alkali metals and their four equiatomic sodium-based binary alloys in the longit-udinal branch are more sensitive to the exchange and cor-relation effects in comparison with the transverse branches. The PDCs of pure alkali metals are found in qualitative agreement with the available experimental data. The frequencies in the longitudinal branch are sup-pressed rather due to IU-screening function than those due to static H-screening function.

  7. Croconic acid and alkali metal croconate salts: some new insights into an old story.

    Science.gov (United States)

    Braga, Dario; Maini, Lucia; Grepioni, Fabrizia

    2002-04-15

    The solid-state structures of a series of alkali metal salts of the croconate dianion (C(5)O(5)(2-)) and of croconic acid (H(2)C(5)O(5)) have been determined. The alkali metal croconates were obtained by ring contraction of rhodizonic acid (H(2)C(6)O(6)), upon treatment with alkali metal hydroxides and recrystallisation from water. The novel species Na(2)C(5)O(5) x 2H(2)O, Rb(2)C(5)O(5) and Cs(2)C(5)O(5), as well as the mixed hydrogencroconate/croconate salt K(3)(HC(5)O(5))(C(5)O(5)) small middle dot2 H(2)O are described and compared with the Li(+), K(+) and NH(4)(+) salts. Single crystals of croconic acid were obtained by crystallisation of croconic acid in the presence of HCl. Crystal structure determinations showed that the C(5)O(5)(2-) ions tend to organize themselves in columns. The interplanar separations lie in the narrow range 3.12-3.42 A and do not necessarily reflect the presence of pi-stacking interactions. It is argued that the small interplanar separation is the result of a compromise between packing of flat croconate units and the spherical cations together with the water molecules that fill the coordination spheres of the alkali metal atoms. PMID:11933108

  8. Work function of alkali metal-adsorbed molybdenium dichalcogenides

    Science.gov (United States)

    Kim, Sol; Jhi, Seung-Hoon

    2015-03-01

    The lowest work function of materials, reported so far over the last few decades, is an order of 1eV experimentally and theoretically. Designing materials that has work-function less than 1eV is essential in the thermionic energy conversion. To explore new low work function materials, we study MoX2(X =S, Se, Te) adsorbed with alkali metals (Li, Na, K, Rb and Cs), and investigate the charge transfer, the formation of surface dipole, and the change in work function using first-principles calculations. It is found that the charge transfer from alkali metals to MoX2substrates decreases as the atomic number of adsorbates increases. Regardless of the amount of the charge transfer, K on MoTe2 exhibits the biggest surface dipole moment, which consequently makes the surface work function the lowest. We show that the formation of the surface dipole is a key in changing the work function. We find the trimerization of Mo atoms in the substrate with the lowest work-function, which may contribute to enhancement of the surface dipole.

  9. Upgrading platform using alkali metals

    Science.gov (United States)

    Gordon, John Howard

    2014-09-09

    A process for removing sulfur, nitrogen or metals from an oil feedstock (such as heavy oil, bitumen, shale oil, etc.) The method involves reacting the oil feedstock with an alkali metal and a radical capping substance. The alkali metal reacts with the metal, sulfur or nitrogen content to form one or more inorganic products and the radical capping substance reacts with the carbon and hydrogen content to form a hydrocarbon phase. The inorganic products may then be separated out from the hydrocarbon phase.

  10. Precision measurements of cross sections of inelastic processes realized in collisions of alkali metal ions with atoms of rare gases

    CERN Document Server

    Lomsadze, R A; Mosulishvili, N O; Kezerashvili, R Ya

    2015-01-01

    This work presents a multifaceted experimental study of collisions of Na$^{+}$ and K$^{+}$ ions in the energy range 0.5 -- 10 keV with He and Ar atoms. Absolute cross sections for charge-exchange, ionization, stripping and excitation were measured using a refined version of the transfer electric field method, angle- and energy-dependent collection of product ions, energy loss, and optical spectroscopy. The experimental data and the schematic correlation diagrams have been employed to analyze and determine the mechanisms for these processes.

  11. Corrosion by the Alkali Metals

    International Nuclear Information System (INIS)

    This is a review of the state of the art of corrosion testing of materials by the alkali metals, the models proposed to explain the observed corrosion results, and the status of materials selection for application in alkali metal-cooled systems. Corrosion of structural and fuel cladding materials by liquid Na and NaK has been studied intensively, but intermittently for the last 18 years. These studies and the liquid-metal-cooled reactors in operation demonstrate that stainless steels can be considered for structural and cladding applications below 650°C. Above this temperature increased corrosion and radiation-induced embrittlement make them unsatisfactory. Corrosion models are reviewed and their inability to explain all the experimental observations discussed. An alternate model is proposed which qualitatively is in agreement with experimental observations. In this model, the rate-controlling step is either the surface reaction of Fe with ''available oxygen'' (dissolved Na2O) to form an Fe-O-Na complex or the rate at which ''available oxygen'' can reach the surface to form the complex; which process is rate controlling depends on the temperature, Na velocity and oxygen concentration in the Na. The solution chemistry of oxygen, carbon and alkali metal-oxygen-transition metal complexes dissolved in the alkali metals is reviewed. ''Molecular'' complexes appear unlikely to exist in solution in the alkali metals, although the thermodynamic tendencies for them to form suggest that stable bonds exist in solution between oxygen, the transition and the alkali metals. The insolubility of carbon in ''oxygen-free'' sodium indicates that carbon transfer may be associated with oxygen in sodium down to very low oxygen levels, although experimental data do not generally confirm this postulate. Corrosion of refractory metals by boiling alkali metals at temperatures above 1000°C is markedly affected by impurities in either the liquid or refractory metal; the addition of Ti, Zr or

  12. Design of low work function materials using alkali metal-doped transition metal dichalcogenides

    Science.gov (United States)

    Kim, Sol; Lee, Man Young; Lee, Seong; Jhi, Seung-Hoon

    Engineering the work function is a key issue in surface science. Particularly, discovering the materials that have work functions less than 1eV is essential for efficient thermionic energy conversion. The lowest work function of materials, reported so far, is in a range of about 1eV. To design low work function materials, we chose MX2 (M =Mo and W; X =S, Se and Te) as substrates and alkali metals (Li, Na, K, Rb and Cs) as dopants, and studied their electronic structures, charge transfer, induced surface dipole moment, and work function using first-principles calculations. We found that the charge transfer from alkali metals to MX2 substrates decreases as the atomic radius of alkali metals increases. Regardless of the amount of the charge transfer, K on WTe2 exhibits the biggest surface dipole moment, which consequently makes the surface work function the lowest. Also, we found a correlation between the binding distance and the work function.

  13. Upgrading of petroleum oil feedstocks using alkali metals and hydrocarbons

    Science.gov (United States)

    Gordon, John Howard

    2014-09-09

    A method of upgrading an oil feedstock by removing heteroatoms and/or one or more heavy metals from the oil feedstock composition. This method reacts the oil feedstock with an alkali metal and an upgradant hydrocarbon. The alkali metal reacts with a portion of the heteroatoms and/or one or more heavy metals to form an inorganic phase separable from the organic oil feedstock material. The upgradant hydrocarbon bonds to the oil feedstock material and increases the number of carbon atoms in the product. This increase in the number of carbon atoms of the product increases the energy value of the resulting oil feedstock.

  14. Alkali-metal intercalation in carbon nanotubes

    Science.gov (United States)

    Béguin, F.; Duclaux, L.; Méténier, K.; Frackowiak, E.; Salvetat, J. P.; Conard, J.; Bonnamy, S.; Lauginie, P.

    1999-09-01

    We report on successful intercalation of multiwall (MWNT) and single wall (SWNT) carbon nanotubes with alkali metals by electrochemical and vapor phase reactions. A LiC10 compound was produced by full electrochemical reduction of MWNT. KC8 and CsC8-MWNT first stage derivatives were synthesized in conditions of alkali vapor saturation. Their identity periods and the 2×2 R 0° alkali superlattice are comparable to their parent graphite compounds. The dysonian shape of KC8 EPR line and the temperature-independent Pauli susceptibility are both characteristic of a metallic behavior, which was confirmed by 13C NMR anisotropic shifts. Exposure of SWNT bundles to alkali vapor led to an increase of the pristine triangular lattice from 1.67 nm to 1.85 nm and 1.87 nm for potassium and rubidium, respectively.

  15. New Alkali-Metal- and 2-Phenethylamine-Intercalated Superconductors Ax(C8H11N)yFe1-zSe (A = Li, Na) with the Largest Interlayer Spacings and Tc ˜ 40 K

    Science.gov (United States)

    Hatakeda, Takehiro; Noji, Takashi; Sato, Kazuki; Kawamata, Takayuki; Kato, Masatsune; Koike, Yoji

    2016-10-01

    New FeSe-based intercalation superconductors, Ax(C8H11N)yFe1-zSe (A = Li, Na), with Tc = 39-44 K have been successfully synthesized via the intercalation of alkali metals and 2-phenethylamine into FeSe. The interlayer spacings, namely, the distances between neighboring Fe layers, d, of Ax(C8H11N)yFe1-zSe (A = Li, Na) are 19.04(6) and 18.0(1) Å, respectively. These d values are the largest among those of the FeSe-based intercalation compounds and are understood to be due to the intercalation of two molecules of 2-phenethylamine in series perpendicular to the FeSe layers. It appears that the relationship between Tc and d in the FeSe-based intercalation superconductors is not domic but Tc is saturated at ˜45 K, which is comparable to the Tc values of single-layer FeSe films, for d ≥ 9 Å.

  16. Synthesis and Structural Characterization of Alkali Metal Guanidinates

    Institute of Scientific and Technical Information of China (English)

    LUO,Yun-Jie; YAO,Ying-Ming; ZHANG,Yong; SHEN,Qi

    2007-01-01

    Reactions of 1,3-diisopropylcarbodiimide with alkali metal amides,MN(SiMe3)2(M=Li or Na)in hexane or THF produced the alkali metal guanidinates{(j-PrN)2C[N(SiMe3)2]Li}2(1)and{(i-PrN)2C[N(SiMe3)2]Na(THF)}2(2)in nearly quantitative yields.Both complexes 1 and 2 were well characterized by elemental analysis,IR spectra,1H and 13C NMR spectra,and X-ray diffraction.It was found that the guanidinates adopt different coordination modes in these complexes.

  17. Modification of alkali metals on silicon-based nanoclusters: An enhanced nonlinear optical response

    Science.gov (United States)

    Li, Xiaojun; Han, Quan; Yang, Xiaohui; Song, Ruijuan; Song, Limei

    2016-08-01

    Structures, chemical stabilities and nonlinear optical properties of alkali metals-adsorbed niobium-doped silicon (M@SinNb+) clusters are investigated using the DFT methods. The alkali metals prefer energetically to be attached as bridged bond rather than M-Si single bond in most of optimized structures. Adsorption of alkali metals on doped silicon clusters gradually enhances their chemical stabilities with increasing cluster size. Noteworthily, the first hyperpolarizabilities (βtot) of the M@SinNb+ clusters, obtained by using the long-range corrected CAM-B3LYP functional, are large enough to establish their strong nonlinear optical behavior, especially for M@Si9Nb+ (M = Li, Na, and K), and the enhanced βtot ordering by alkali metals is Na > K > Li.

  18. Field emission properties of capped carbon nanotubes doped by alkali metals:a theoretical investigation

    Institute of Scientific and Technical Information of China (English)

    Jin Lei; Fu Hong-Gang; Xie Ying; Yu Hai-Tao

    2012-01-01

    The electronic structures and field emission properties of capped CNT55 systems with or without alkali metal atom adsorption were systematically investigated by density functional theory calculation.The results indicate that the adsorption of alkali metal on the center site of a CNT tip is energetically favorable.In addition,the adsorption energies increase with the introduction of the electric field.The excessive negative charges on CNT tips make electron emittance much easier and result in a decrease in work function.Furthermore,the inducing effect by positively charged alkali metal atoms can be reasonably considered as the dominant reason for the improvement in field emission properties.

  19. The first pseudo-ternary thiocyanate containing two alkali metals. Synthesis and single-crystal structure of LiK{sub 2}[SCN]{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Reckeweg, Olaf; DiSalvo, Francis J. [Cornell Univ., Ithaca, NY (United States). Baker Lab.

    2016-04-01

    A procedure was empirically developed to prepare the compound LiK{sub 2}[SCN]{sub 3}, which forms colorless, transparent, very fragile, and extremely hygroscopic thin rectangular plates. Its unique crystal structure was determined by single-crystal X-ray diffraction. LiK{sub 2}[SCN]{sub 3} adopts the orthorhombic space group Pna2{sub 1} (no. 33, Z = 4) with the cell parameters a = 1209.32(9), b = 950.85(9), and c = 849.95(6) pm.

  20. The effect of the alkali metal cation on the electrocatalytic oxidation of formate on platinum

    OpenAIRE

    Previdello, B.; E. Machado; Varela, H.

    2014-01-01

    Non-covalent interactions between hydrated alkali metal cations and adsorbed oxygenated species on platinum might considerably inhibit some electrocatalytic reactions. We report in this communication the effect exerted by electrolyte alkali metal cations on the electro-oxidation of formate ions on platinum. The system was investigated by means of cyclic voltammetry and chronoamperometry in the presence of an electrolyte containing Li+, Na+, or K+. As already observed for other systems, the ge...

  1. Alkali Metal Complexes: Mixed Ligand Complexes of Some Alkali Metal Salts of Some Organic Acids with Isonitroso-PMethylace to phenone

    Directory of Open Access Journals (Sweden)

    O.P. Gupta

    2016-02-01

    Full Text Available A number of mixed ligand complexes of alkali metal salts of o-nitrophenol,2,4-dinitrophenol, 2,4,6,- trinitrophenol, 1-nitroso-2- naphthol and 8- hydroxyquinoline with Insoniroso–p methylacetopheone have been synthesized in absolute ethanol & characterized by elemental analysis and I .B. spectral data. Their I.R spectral data indicate the presence of hydrogen bonding in them, which many be one of the dominant factors of their stability. Further appreciable shift in 1650 cm-1 band (possibly vC=O and 1600 cm-1 band (possibly vC=NSuggests their coordination behavior in these mixed ligand complexes The reactions that take place in natural systems are highly specific and selective. Alkali metal ions actively participate in most of the reaction occurring in the biological systems, which are dominated by mixed ligand complexes. Studies of such mixed ligand complexes of alkali metals can threw light in understanding the role and mechanism of selective absorption of alkali metals ions by plants Coordinating ability of alkali metal with isonitrosoacetophenone1-2 and transition metals with isonitrosoacetophenone3 and isonitroso-p-methylacetophenone4 have been reported earlier. In the present paper we report the mixed ligand complexes of alkali metal salts having the general formula ML.HL, ‘ where M=Li, Na & K and L=deprotonated o- nitrophenol, 2,4 dinitrophenol, 2, 4, 6- trinitrophenol, 1-nitroso-2-naphthol or 8- hydroxquinoline; HL’= p -MeHINAP (isonitroso-p-methylacetophenone.

  2. Alkali Metal Coolants. Proceedings of the Symposium on Alkali Metal Coolants - Corrosion Studies and System Operating Experience

    International Nuclear Information System (INIS)

    Proceedings of a Symposium organized by the IAEA and held in Vienna, 28 November - 2 December 1966. The meeting was attended by 107 participants from 16 countries and two international organizations. Contents: Review papers (2 papers); Corrosion of steels and metal alloys (6 papers); Mass transfer in alkali metal systems, behaviour of carbon (5 papers); Effects of sodium environment on mechanical properties of materials (3 papers); Effect of water leakage into sodium systems (2 papers); Design-and operation of testing apparatus (6 papers); Control, measurements and removal of impurities (13 papers); Corrosion by other alkali metals: NaK, K, Li, Cs (6 papers); Behaviour of fission products (3 papers). Each paper is in its original language (32 English, 6 French and 8 Russian) and is preceded by an abstract in English and one in the original language if this is not English. Discussions are in English. (author)

  3. Bioinorganic Chemistry of the Alkali Metal Ions.

    Science.gov (United States)

    Kim, Youngsam; Nguyen, Thuy-Tien T; Churchill, David G

    2016-01-01

    The common Group 1 alkali metals are indeed ubiquitous on earth, in the oceans and in biological systems. In this introductory chapter, concepts involving aqueous chemistry and aspects of general coordination chemistry and oxygen atom donor chemistry are introduced. Also, there are nuclear isotopes of importance. A general discussion of Group 1 begins from the prevalence of the ions, and from a comparison of their ionic radii and ionization energies. While oxygen and water molecule binding have the most relevance to biology and in forming a detailed understanding between the elements, there is a wide range of basic chemistry that is potentially important, especially with respect to biological chelation and synthetic multi-dentate ligand design. The elements are widely distributed in life forms, in the terrestrial environment and in the oceans. The details about the workings in animal, as well as plant life are presented in this volume. Important biometallic aspects of human health and medicine are introduced as well. Seeing as the elements are widely present in biology, various particular endogenous molecules and enzymatic systems can be studied. Sodium and potassium are by far the most important and central elements for consideration. Aspects of lithium, rubidium, cesium and francium chemistry are also included; they help in making important comparisons related to the coordination chemistry of Na(+) and K(+). Physical methods are also introduced. PMID:26860297

  4. Bioinorganic Chemistry of the Alkali Metal Ions.

    Science.gov (United States)

    Kim, Youngsam; Nguyen, Thuy-Tien T; Churchill, David G

    2016-01-01

    The common Group 1 alkali metals are indeed ubiquitous on earth, in the oceans and in biological systems. In this introductory chapter, concepts involving aqueous chemistry and aspects of general coordination chemistry and oxygen atom donor chemistry are introduced. Also, there are nuclear isotopes of importance. A general discussion of Group 1 begins from the prevalence of the ions, and from a comparison of their ionic radii and ionization energies. While oxygen and water molecule binding have the most relevance to biology and in forming a detailed understanding between the elements, there is a wide range of basic chemistry that is potentially important, especially with respect to biological chelation and synthetic multi-dentate ligand design. The elements are widely distributed in life forms, in the terrestrial environment and in the oceans. The details about the workings in animal, as well as plant life are presented in this volume. Important biometallic aspects of human health and medicine are introduced as well. Seeing as the elements are widely present in biology, various particular endogenous molecules and enzymatic systems can be studied. Sodium and potassium are by far the most important and central elements for consideration. Aspects of lithium, rubidium, cesium and francium chemistry are also included; they help in making important comparisons related to the coordination chemistry of Na(+) and K(+). Physical methods are also introduced.

  5. A contribution to the surface characterization of alkali metal sulfates

    Energy Technology Data Exchange (ETDEWEB)

    Fantauzzi, Marzia; Rigoldi, Americo; Elsener, Bernhard; Atzei, Davide; Rossi, Antonella, E-mail: rossi@unica.it

    2014-03-01

    Highlights: • Full electronic characterization of alkali metals sulfates by X-ray photoelectron spectroscopy and X-ray induced Auger electron spectroscopy. • Curve-fitting of SKLL signals makes possible to clarify the role of the cation in the series of alkali metal sulfates. • Differences in the binding energies and Auger parameter are discussed in terms of the electronic properties and the polarizability of the cation. • The line intensities are analyzed and a thorough quantitative analysis is presented. - Abstract: The analytical characterization of surfaces of sulfur-bearing samples that present sulfides, polysulfides and/or elemental sulfur as reaction products can be difficult by simply relying on the binding energy of the S2p X-ray photoelectron signals, due to the small chemical shifts. In such cases the Auger parameter concept can be used to distinguish among different chemical states, but this requires a model to curve fit complex Auger SKLL signals in order to resolve the contributions arising from sulfur in different chemical states on the surface. With this scope a detailed X-ray photoelectron spectroscopy (XPS) and X-ray induced Auger electron spectroscopy (XAES) surface analytical study of the group IA sulfates is presented in this paper. Sulfates were chosen as model compounds for curve fitting the X-ray induced SKLL spectra since in these compounds sulfur is present in a unique chemical state. For the first time the multicomponent SKLL spectra are fitted with model functions consisting of an intense {sup 1}D and a low intensity {sup 1}S contribution with constant energy difference of 8 eV. It was found that the kinetic energy of the SK{sub 2,3}L{sub 2,3} ({sup 1}D) line increases from 2105.1 ± 0.1 to 2107.5 ± 0.2 eV whereas the corresponding S2p{sub 3/2} binding energy decreases from 169.5 ± 0.1 eV for Li{sub 2}SO{sub 4} to 167.8 ± 0.1 eV for Cs{sub 2}SO{sub 4}. Shifts to lower binding energy values are observed also for S2p, S2s and O1

  6. Alkali metal and alkali earth metal gadolinium halide scintillators

    Energy Technology Data Exchange (ETDEWEB)

    Bourret-Courchesne, Edith; Derenzo, Stephen E.; Parms, Shameka; Porter-Chapman, Yetta D.; Wiggins, Latoria K.

    2016-08-02

    The present invention provides for a composition comprising an inorganic scintillator comprising a gadolinium halide, optionally cerium-doped, having the formula A.sub.nGdX.sub.m:Ce; wherein A is nothing, an alkali metal, such as Li or Na, or an alkali earth metal, such as Ba; X is F, Br, Cl, or I; n is an integer from 1 to 2; m is an integer from 4 to 7; and the molar percent of cerium is 0% to 100%. The gadolinium halides or alkali earth metal gadolinium halides are scintillators and produce a bright luminescence upon irradiation by a suitable radiation.

  7. Process for recovering alkali metals and sulfur from alkali metal sulfides and polysulfides

    Energy Technology Data Exchange (ETDEWEB)

    Gordon, John Howard; Alvare, Javier

    2016-10-25

    Alkali metals and sulfur may be recovered from alkali monosulfide and polysulfides in an electrolytic process that utilizes an electrolytic cell having an alkali ion conductive membrane. An anolyte solution includes an alkali monosulfide, an alkali polysulfide, or a mixture thereof and a solvent that dissolves elemental sulfur. A catholyte includes molten alkali metal. Applying an electric current oxidizes sulfide and polysulfide in the anolyte compartment, causes alkali metal ions to pass through the alkali ion conductive membrane to the catholyte compartment, and reduces the alkali metal ions in the catholyte compartment. Liquid sulfur separates from the anolyte solution and may be recovered. The electrolytic cell is operated at a temperature where the formed alkali metal and sulfur are molten.

  8. Elucidation of transport mechanism and enhanced alkali ion transference numbers in mixed alkali metal-organic ionic molten salts.

    Science.gov (United States)

    Chen, Fangfang; Forsyth, Maria

    2016-07-28

    Mixed salts of Ionic Liquids (ILs) and alkali metal salts, developed as electrolytes for lithium and sodium batteries, have shown a remarkable ability to facilitate high rate capability for lithium and sodium electrochemical cycling. It has been suggested that this may be due to a high alkali metal ion transference number at concentrations approaching 50 mol% Li(+) or Na(+), relative to lower concentrations. Computational investigations for two IL systems illustrate the formation of extended alkali-anion aggregates as the alkali metal ion concentration increases. This tends to favor the diffusion of alkali metal ions compared with other ionic species in electrolyte solutions; behavior that has recently been reported for Li(+) in a phosphonium ionic liquid, thus an increasing alkali transference number. The mechanism of alkali metal ion diffusion via this extended coordination environment present at high concentrations is explained and compared to the dynamics at lower concentrations. Heterogeneous alkali metal ion dynamics are also evident and, somewhat counter-intuitively, it appears that the faster ions are those that are generally found clustered with the anions. Furthermore these fast alkali metal ions appear to correlate with fastest ionic liquid solvent ions. PMID:27375042

  9. Relativistic many-body calculations of energy levels, hyperfine constants, electric-dipole matrix elements and static polarizabilities for alkali-metal atoms

    CERN Document Server

    Safronova, M S; Derevianko, S A

    1999-01-01

    Removal energies and hyperfine constants of the lowest four $ns, np_{1/2}$ and $np_{3/2}$ states in Na, K, Rb and Cs are calculated; removal energies of the n=7--10 states and hyperfine constants of the n=7 and 8 states in Fr are also calculated. The calculations are based on the relativistic single-double (SD) approximation in which single and double excitations of Dirac-Hartree-Fock (DHF) wave functions are included to all-orders in perturbation theory. Using SD wave functions, accurate values of removal energies, electric-dipole matrix elements and static polarizabilities are obtained, however, SD wave functions give poor values of magnetic-dipole hyperfine constants for heavy atoms. To obtain accurate values of hyperfine constants for heavy atoms, we include triple excitations partially in the wave functions. The present calculations provide the basis for reevaluating PNC amplitudes in Cs and Fr.

  10. Rydberg Matter clusters of alkali metal atoms: the link between meteoritic matter, polar mesosphere summer echoes (PMSE), sporadic sodium layers, polar mesospheric clouds (PMCs, NLCs), and ion chemistry

    CERN Document Server

    Olofson, Frans; Holmlid, Leif

    2010-01-01

    A material exists which links together the influx of meteoritic matter from interplanetary space, the polar mesosphere summer echoes (PMSE), the sporadic sodium layers, the polar mesospheric clouds (PMCs, NLCs), and the observed ion chemistry in the mesosphere. The evidence in these research fields is here analyzed and found to agree well with the properties of Rydberg Matter (RM). This material has been studied with numerous methods in the laboratory. Alkali atoms, mainly Na, reach the mesosphere in the form of interplanetary (meteoritic, cometary) dust. The planar RM clusters NaN usually contain N = 19, 37 or 61 atoms, and have the density of air at 90 km altitude where they float. The diameters of the clusters are 10-100 nm from laboratory high precision radio frequency spectroscopic studies. Such experiments show that RM clusters interact strongly with radar frequencies: this explains the radio frequency heating and reflection studies of PMSE layers. The clusters give the low temperature in the mesosphere...

  11. Thermochemistry of complex oxides of uranium(6), arsenic and alkali metals

    International Nuclear Information System (INIS)

    Standard reaction enthalpies for stoichiometric mixtures of mono-potassium orthoarsenate, uranium(6) and alkali metal nitrate oxides as well as mixtures of complex oxides of the M1AsUO6 (M1 = Li, Na, K, Rb, Cs) general formulas and potassium nitrate with hydrofluoric acid are determined in adiabatic calorimeter at the temperature of 298.15 K. Standard enthalpies for formation of complex oxides of uranium(6), arsenic and alkali metals at the temperature of 298.15 K are calculated by the obtained results. 8 refs., 1 tab

  12. Saturated vapor pressure over molten mixtures of GaCl3 and alkali metal chlorides

    International Nuclear Information System (INIS)

    Volatilities of GaCl3 and alkali metal chlorides over diluted (up to 3 mol %) solutions of GaCl3 in LiCl, NaCl, KCl, RbCl, and CsCl were measured at 1100 K by dynamic and indirect static methods. Chemical composition of saturated vapor over the mixed melts was determined. Partial pressures of the components were calculated. Their values depend essentially on specific alkali metal cation and on concentration of GaCl3; their variation permits altering parameters of GaCl3 distillation from the salt melt in a wide range

  13. Recovery of alkali metal constituents from catalytic coal conversion residues

    Science.gov (United States)

    Soung, W.Y.

    In a coal gasification operation (32) or similar conversion process carried out in the presence of an alkali metal-containing catalyst wherein particles containing alkali metal residues are produced, alkali metal constituents are recovered from the particles by contacting them with water or an aqueous solution to remove water-soluble alkali metal constituents and produce an aqueous solution enriched in said constituents. The aqueous solution thus produced is then contacted with carbon dioxide to precipitate silicon constituents, the pH of the resultant solution is increased, preferably to a value in the range between about 12.5 and about 15.0, and the solution of increased pH is evaporated to increase the alkali metal concentration. The concentrated aqueous solution is then recycled to the conversion process where the alkali metal constituents serve as at least a portion of the alkali metal constituents which comprise the alkali metal-containing catalyst.

  14. Alkali metals in fungi of forest soil

    International Nuclear Information System (INIS)

    The high affinity of forest soil fungi for alkali metals such as potassium, rubidium, caesium as well as radiocaesium is shown and discussed. Good positive correlation was found between K: Rb concentration ratios in soil and in fungi, when correlation between K: Cs concentration ratios was less pronounced. (LN)

  15. Determination of membrane hydration numbers of alkali metal ions by insertion in a conducting polymer

    DEFF Research Database (Denmark)

    Skaarup, Steen; Junaid Mohamed Jafeen, Mohamed; Careem, M.A.

    2010-01-01

    In aqueous solutions, the alkali metals ions, Li+, Na+, K+, Rb+ and Cs+ are known to be associated with a number of H2O molecules. Traditionally, a distinction is made between a primary solvent shell, (or inner solvation shell), consisting of H2O molecules directly coordinated to the metal ion...... may depend on the details of ion hydration. Although the solvation of alkali metal ions in aqueous solution has been discussed for many years, there is still no clear consensus. Part of the discrepancy is simply that different methods measure over different time scales, and therefore do...... not necessarily define the same hydration shell. This work presents a systematic study of one special variant of the hydration numbers of the 5 alkali metal ions, using the electrochemical insertion of the ions in a conducting polymer (polypyrrole containing the large immobile anion DBS-). The technique...

  16. Magnetic control of ultra-cold $^6$Li and $^{174}$Yb($^3P_2$) atom mixtures with Feshbach resonances

    CERN Document Server

    Petrov, Alexander; Kotochigova, Svetlana

    2015-01-01

    We theoretically evaluate the feasibility to form magnetically-tunable Feshbach molecules in collisions between fermionic $^6$Li atoms and bosonic metastable $^{174}$Yb($^3$P$_2$) atoms. In contrast to the well-studied alkali-metal atom collisions, collisions with meta-stable atoms are highly anisotropic. Our first-principle coupled-channel calculation of these collisions reveals the existence of broad Feshbach resonances due to the combined effect of anisotropic-molecular and atomic-hyperfine interactions. In order to fit our predictions to the specific positions of experimentally-observed broad resonance structures \\cite{Deep2015} we optimized the shape of the short-range potentials by direct least-square fitting. This allowed us to identify the dominant resonance by its leading angular momentum quantum numbers and describe the role of collisional anisotropy in the creation and broadening of this and other resonances.

  17. 40 CFR 721.4660 - Alcohol, alkali metal salt.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Alcohol, alkali metal salt. 721.4660... Substances § 721.4660 Alcohol, alkali metal salt. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance generically identified as alcohol, alkali metal salt (PMN P-91-151)...

  18. UV and IR spectroscopy of cold 1,2-dimethoxybenzene complexes with alkali metal ions.

    Science.gov (United States)

    Inokuchi, Yoshiya; Boyarkin, Oleg V; Ebata, Takayuki; Rizzo, Thomas R

    2012-04-01

    We report UV photodissociation (UVPD) and IR-UV double-resonance spectra of 1,2-dimethoxybenzene (DMB) complexes with alkali metal ions, M(+)·DMB (M = Li, Na, K, Rb, and Cs), in a cold, 22-pole ion trap. The UVPD spectrum of the Li(+) complex shows a strong origin band. For the K(+)·DMB, Rb(+)·DMB, and Cs(+)·DMB complexes, the origin band is very weak and low-frequency progressions are much more extensive than that of the Li(+) ion. In the case of the Na(+)·DMB complex, spectral features are similar to those of the K(+), Rb(+), and Cs(+) complexes, but vibronic bands are not resolved. Geometry optimization with density functional theory indicates that the metal ions are bonded to the oxygen atoms in all the M(+)·DMB complexes. For the Li(+) complex in the S(0) state, the Li(+) ion is located in the same plane as the benzene ring, while the Na(+), K(+), Rb(+), and Cs(+) ions are located off the plane. In the S(1) state, the Li(+) complex has a structure similar to that in the S(0) state, providing the strong origin band in the UV spectrum. In contrast, the other complexes show a large structural change in the out-of-plane direction upon S(1)-S(0) excitation, which results in the extensive low-frequency progressions in the UVPD spectra. For the Na(+)·DMB complex, fast charge transfer occurs from Na(+) to DMB after the UV excitation, making the bandwidth of the UVPD spectrum much broader than that of the other complexes and producing the photofragment DMB(+) ion.

  19. Device and method for upgrading petroleum feedstocks and petroleum refinery streams using an alkali metal conductive membrane

    Energy Technology Data Exchange (ETDEWEB)

    Gordon, John Howard; Alvare, Javier

    2016-09-13

    A reactor has two chambers, namely an oil feedstock chamber and a source chamber. An ion separator separates the oil feedstock chamber from the source chamber, wherein the ion separator allows alkali metal ions to pass from the source chamber, through the ion separator, and into the oil feedstock chamber. A cathode is at least partially housed within the oil feedstock chamber and an anode is at least partially housed within the source chamber. A quantity of an oil feedstock is within the oil feedstock chamber, the oil feedstock comprising at least one carbon atom and a heteroatom and/or one or more heavy metals, the oil feedstock further comprising naphthenic acid. When the alkali metal ion enters the oil feedstock chamber, the alkali metal reacts with the heteroatom, the heavy metals and/or the naphthenic acid, wherein the reaction with the alkali metal forms inorganic products.

  20. Cathode architectures for alkali metal / oxygen batteries

    Energy Technology Data Exchange (ETDEWEB)

    Visco, Steven J; Nimon, Vitaliy; De Jonghe, Lutgard C; Volfkovich, Yury; Bograchev, Daniil

    2015-01-13

    Electrochemical energy storage devices, such as alkali metal-oxygen battery cells (e.g., non-aqueous lithium-air cells), have a cathode architecture with a porous structure and pore composition that is tailored to improve cell performance, especially as it pertains to one or more of the discharge/charge rate, cycle life, and delivered ampere-hour capacity. A porous cathode architecture having a pore volume that is derived from pores of varying radii wherein the pore size distribution is tailored as a function of the architecture thickness is one way to achieve one or more of the aforementioned cell performance improvements.

  1. Electrodes For Alkali-Metal Thermoelectric Converters

    Science.gov (United States)

    Williams, Roger M.; Wheeler, Bob L.; Jeffries-Nakamura, Barbara; Lamb, James L.; Bankston, C. Perry; Cole, Terry

    1989-01-01

    Combination of thin, porous electrode and overlying collector grid reduces internal resistance of alkali-metal thermoelectric converter cell. Low resistance of new electrode and grid boosts power density nearly to 1 W/cm2 of electrode area at typical operating temperatures of 1,000 to 1,300 K. Conductive grid encircles electrode film on alumina tube. Bus wire runs along tube to collect electrical current from grid. Such converters used to transform solar, nuclear, and waste heat into electric power.

  2. Alkali-metal ion coordination in uranyl(VI) poly-peroxo complexes in solution, inorganic analogues to crown-ethers. Part 2. Complex formation in the tetramethyl ammonium-, Li(+)-, Na(+)- and K(+)-uranyl(VI)-peroxide-carbonate systems.

    Science.gov (United States)

    Zanonato, Pier Luigi; Szabó, Zoltán; Vallet, Valerie; Di Bernardo, Plinio; Grenthe, Ingmar

    2015-10-01

    The constitution and equilibrium constants of ternary uranyl(vi) peroxide carbonate complexes [(UO2)p(O2)q(CO3)r](2(p-q-r)) have been determined at 0 °C in 0.50 M MNO3, M = Li, K, and TMA (tetramethyl ammonium), ionic media using potentiometric and spectrophotometric data; (17)O NMR data were used to determine the number of complexes present. The formation of cyclic oligomers, "[(UO2)(O2)(CO3)]n", n = 4, 5, 6, with different stoichiometries depending on the ionic medium used, suggests that Li(+), Na(+), K(+) and TMA ions act as templates for the formation of uranyl peroxide rings where the uranyl-units are linked by μ-η(2)-η(2) bridged peroxide-ions. The templating effect is due to the coordination of the M(+)-ions to the uranyl oxygen atoms, where the coordination of Li(+) results in the formation of Li[(UO2)(O2)(CO3)]4(7-), Na(+) and K(+) in the formation of Na/K[(UO2)(O2)(CO3)]5(9-) complexes, while the large tetramethyl ammonium ion promotes the formation of two oligomers, TMA[(UO2)(O2)(CO3)]5(9-) and TMA[(UO2)(O2)(CO3)]6(11-). The NMR spectra demonstrate that the coordination of Na(+) in the five- and six-membered oligomers is significantly stronger than that of TMA(+); these observations suggest that the templating effect is similar to the one observed in the synthesis of crown-ethers. The NMR experiments also demonstrate that the exchange between TMA[(UO2)(O2)(CO3)]5(9-) and TMA[(UO2)(O2)(CO3)]6(11-) is slow on the (17)O chemical shift time-scale, while the exchange between TMA[(UO2)(O2)(CO3)]6(11-) and Na[(UO2)(O2)(CO3)]6(11-) is fast. There was no indication of the presence of large clusters of the type identified by Burns and Nyman (M. Nyman and P. C. Burns, Chem. Soc. Rev., 2012, 41, 7314-7367) and possible reasons for this and the implications for the synthesis of large clusters are briefly discussed.

  3. Conductometric determination of dissociation constants of alkali metal monopyrocatechinborates in alcohols

    International Nuclear Information System (INIS)

    Dissociation constants of alkali metal monopyrocatechinborates of Me[(C6H4O2)B(OH)2]xnH2O (Me = Na+, Li+) composition are determined using conductometric method based on equivalent electric conductivity values, in methanol and ethanol at 25 deg C. Dissociation constants of weak electrolytes are calculated by the Fuoss-Kraus method. Conditions of Valden raw action are determined which connects concentrations with permittivity of medium

  4. Superconductivity in alkali metal intercalated iron selenides

    Science.gov (United States)

    Krzton-Maziopa, A.; Svitlyk, V.; Pomjakushina, E.; Puzniak, R.; Conder, K.

    2016-07-01

    Alkali metal intercalated iron selenide superconductors A x Fe2‑y Se2 (where A  =  K, Rb, Cs, Tl/K, and Tl/Rb) are characterized by several unique properties, which were not revealed in other superconducting materials. The compounds crystallize in overall simple layered structure with FeSe layers intercalated with alkali metal. The structure turned out to be pretty complex as the existing Fe-vacancies order below ~550 K, which further leads to an antiferromagnetic ordering with Néel temperature fairly above room temperature. At even lower temperatures a phase separation is observed. While one of these phases stays magnetic down to the lowest temperatures the second is becoming superconducting below ~30 K. All these effects give rise to complex relationships between the structure, magnetism and superconductivity. In particular the iron vacancy ordering, linked with a long-range magnetic order and a mesoscopic phase separation, is assumed to be an intrinsic property of the system. Since the discovery of superconductivity in those compounds in 2010 they were investigated very extensively. Results of the studies conducted using a variety of experimental techniques and performed during the last five years were published in hundreds of reports. The present paper reviews scientific work concerning methods of synthesis and crystal growth, structural and superconducting properties as well as pressure investigations.

  5. COMPLEX FLUORIDES OF PLUTONIUM AND AN ALKALI METAL

    Science.gov (United States)

    Seaborg, G.T.

    1960-08-01

    A method is given for precipitating alkali metal plutonium fluorides. such as KPuF/sub 5/, KPu/sub 2/F/sub 9/, NaPuF/sub 5/, and RbPuF/sub 5/, from an aqueous plutonium(IV) solution by adding hydrogen fluoride and alkali-metal- fluoride.

  6. The electronic properties of bare and alkali metal adsorbed two-dimensional GeSi alloy sheet

    Science.gov (United States)

    Qiu, Wenhao; Ye, Han; Yu, Zhongyuan; Liu, Yumin

    2016-09-01

    In this paper, the structural and electronic properties of both bare and alkali metal (AM) atoms adsorbed two-dimensional GeSi alloy sheet (GeSiAS) are investigated by means of first-principles calculations. The band gaps of bare GeSiAS are shown slightly opened at Dirac point with the energy dispersion remain linear due to the spin-orbit coupling effect at all concentrations of Ge atoms. For metal adsorption, AM atoms (including Li, Na and K) prefer to occupy the hexagonal hollow site of GeSiAS and the primary chemical bond between AM adatom and GeSiAS is ionic. The adsorption energy has an increase tendency with the increase of the Ge concentration in supercell. Besides, single-side adsorption of AM atoms introduces band gap at Dirac point, which can be tuned by the Ge concentration and the species of AM atoms. The strong relation between the band gaps and the distribution of Si and Ge atoms inside GeSiAS are also demonstrated. The opened band gaps of AM covered GeSiAS range from 14.8 to 269.1 meV along with the effective masses of electrons ranging from 0.013 to 0.109 me, indicating the high tunability of band gap as well as high mobility of carriers. These results provide a development in two-dimensional alloys and show potential applications in novel micro/nano-electronic devices.

  7. Equation of state for solid rare gases and alkali metals under pressure

    Science.gov (United States)

    Bonnet, Pierre

    2016-07-01

    This investigation is based on an atomic equation of state which takes into account the excluded volume of the atom being considered. Study of solid rare gases allows following the packing factor of the solid in equilibrium with the gas at different temperatures and of the solid and the liquid in the case of solid-liquid equilibria. The application of a pressure to the solid up to 9800 MPa allows determining the decrease in atomic volume and thus the compressibility. Such a study leads to proposing a new expression through dividing the pressure derivative (as a function of the excluded volume) by the pressure. This new coefficient is a pressure-independent constant but varies with the atom considered. Multiplied by the initial atomic volume, this coefficient has a unique value for all the rare gases. Furthermore, this is also true for the series of alkali metals with however a lower value of the coefficient. The atomic configurations of the two series are very different with one free electron for the alkali metals but closed shells for the rare gases. The alkali metals are therefore more complex than the rare gases. It is worthwhile to note that study of the equilibrium has not required the use of the principles of thermodynamics.

  8. Diffusion of alkali metals in the first stage graphite intercalation compounds by vdW-DFT calculations

    OpenAIRE

    Wang, Zhaohui; Ratvik, Arne Petter; Grande, Tor; Selbach, Sverre Magnus

    2015-01-01

    Diffusion of alkali metal cations in the first stage graphite intercalation compounds (GIC) LiC6, NaC6, NaC8 and KC8 has been investigated with density functional theory (DFT) calculations using the optPBE-vdW van der Waals functional. The formation energies of alkali vacancies, interstitials and Frenkel defects were calculated and vacancies were found to be the dominating point defects. The diffusion coefficients of the alkali metals in GIC were evaluated by a hopping model of point defects ...

  9. Ternary Amides Containing Transition Metals for Hydrogen Storage: A Case Study with Alkali Metal Amidozincates.

    Science.gov (United States)

    Cao, Hujun; Richter, Theresia M M; Pistidda, Claudio; Chaudhary, Anna-Lisa; Santoru, Antonio; Gizer, Gökhan; Niewa, Rainer; Chen, Ping; Klassen, Thomas; Dornheim, Martin

    2015-11-01

    The alkali metal amidozincates Li4 [Zn(NH2)4](NH2)2 and K2[Zn(NH2)4] were, to the best of our knowledge, studied for the first time as hydrogen storage media. Compared with the LiNH2-2 LiH system, both Li4 [Zn(NH2)4](NH2)2-12 LiH and K2[Zn(NH2)4]-8 LiH systems showed improved rehydrogenation performance, especially K2[Zn(NH2)4]-8 LiH, which can be fully hydrogenated within 30 s at approximately 230 °C. The absorption properties are stable upon cycling. This work shows that ternary amides containing transition metals have great potential as hydrogen storage materials.

  10. Corrosion in alkali metal/molybdenum heat pipes

    International Nuclear Information System (INIS)

    Molybdenum/sodium (Mo/Na) and molybdenum/lithium (Mo/Li) heat pipes have been operated for long periods of time in a study of their resistance to failure by alkali metal corrosion. Some Mo/Na heat pipes have operated over 20,600 h at 1400 K without failure, while at least one similar heat pipe failed in less than 14 hours at 1435 K. Detailed post-mortem analyses which have been performed on three failed Mo/Na heat pipes all indicated impurity controlled corrosion of their evaporators. Impurities observed to be transported included carbon, oxygen, and silicon. A Mo/Li heat pipe that failed after 25,216 h of operation at 1700 K was also examined in detail. This failure was due to nickel impurities being transported to the evaporator resulting in perforation of the container tube by the formation of a low melting Mo-Ni alloy. Theoretical thermochemical calculations were conducted for these systems with the objective of corroborating the corrosion mechanisms in both types of heat pipes. The results of these calculations are in general agreement with the observed corrosion a phenomena

  11. Long range interactions between alkali and alkaline-earth atoms

    CERN Document Server

    Jiang, Jun; Mitroy, J

    2013-01-01

    Dispersion coefficients between the alkali metal atoms (Li-Rb) and alkaline-earth metal atoms (Be-Sr) are evaluated using matrix elements computed from frozen core configuration interaction calculations. Besides dispersion coefficients with both atoms in their respective ground states, dispersion coefficients are also given for the case where one atom is in its ground state and the other atom is in a low lying excited state.

  12. Electrochemistry of ytterbium (III) in molten alkali metal chlorides

    Energy Technology Data Exchange (ETDEWEB)

    Smolenski, V.; Novoselova, A. [Institute of High-Temperature Electrochemistry, Ural Division, Russian Academy of Science, Ekaterinburg, 620219 (Russian Federation); Osipenko, A. [Research Institute of Atomic Reactors, Dimitrovgrad-10, Ulyanovsk Region, 433010 (Russian Federation); Caravaca, C. [High Level Waste Unit, Nuclear Fission Division, CIEMAT, Madrid, 28040 (Spain); Cordoba, G. de [High Level Waste Unit, Nuclear Fission Division, CIEMAT, Madrid, 28040 (Spain)], E-mail: g.cordoba@ciemat.es

    2008-12-30

    This work presents the electrochemical study of Yb(III) ions in molten alkali metal chlorides in the temperature range 723-1073 K. Transient electrochemical techniques such as linear sweep, cyclic and square wave voltammetry, and potentiometry at zero current have been used to investigate the reduction mechanism, transport parameters and thermodynamic properties of the reaction YbCl{sub 2} + 1/2Cl{sub 2} = YbCl{sub 3} The results obtained show that the reduction reaction Yb(III) + e{sup -} {r_reversible} Yb(II) is reversible being controlled by the rate of the mass transfer. The diffusion coefficient of [YbCl{sub 6}]{sup 3-} complex ions has been determined at different temperatures in the fused eutectic LiCl-KCl, the equimolar NaCl-KCl and the CsCl media. The apparent standard potential of the soluble-soluble redox system Yb(III)/Yb(II) has been obtained by cyclic voltammetry. The influence of the nature of the solvent on the electrochemical and thermodynamic properties of ytterbium compounds is discussed.

  13. LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides

    Energy Technology Data Exchange (ETDEWEB)

    Barrera, G.D. [ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX (United Kingdom); Departamento de Quimica, Universidad Nacional de la Patagonia SJB, Ciudad Universitaria, 9005 Comodoro Rivadavia (Argentina); Colognesi, D. [Consiglio Nazionale delle Ricerche, Istituto dei Sistemi Complessi, via Madonna del Piano s.n.c., 50019 Sesto Fiorentino (Finland) (Italy); Mitchell, P.C.H. [School of Chemistry, University of Reading, RG6 6AD (United Kingdom); Ramirez-Cuesta, A.J. [ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX (United Kingdom); School of Chemistry, University of Reading, RG6 6AD (United Kingdom)], E-mail: a.j.ramirez-cuesta@rl.ac.uk

    2005-10-31

    In a previous work, we carried out inelastic neutron scattering (INS) spectroscopy experiments and preliminary first principles calculations on alkali metal hydrides. The complete series of alkali metal hydrides, LiH, NaH, KH, RbH and CsH was measured in the high-resolution TOSCA INS spectrometer at ISIS. Here, we present the results of ab initio electronic structure calculations of the properties of the alkali metal hydrides using both the local density approximation (LDA) and the generalized gradient approximation (GGA), using the Perdew-Burke-Ernzerhof (PBE) parameterization. Properties calculated were lattice parameters, bulk moduli, dielectric constants, effective charges, electronic densities and inelastic neutron scattering (INS) spectra. We took advantage of the currently available computer power to use full lattice dynamics theory to calculate thermodynamic properties for these materials. For the alkali metal hydrides (LiH, NaH, KH, RbH and CsH) using lattice dynamics, we found that the INS spectra calculated using LDA agreed better with the experimental data than the spectra calculated using GGA. Both zero-point effects and thermal contributions to free energies had an important effect on INS and several thermodynamic properties.

  14. New bonding configuration on Si(111) and Ge(111) surfaces induced by the adsorption of alkali metals

    DEFF Research Database (Denmark)

    Lottermoser, L.; Landemark, E.; Smilgies, D.M.;

    1998-01-01

    The structure of the (3×1) reconstructions of the Si(111) and Ge(111) surfaces induced by adsorption of alkali metals has been determined on the basis of surface x-ray diffraction and low-energy electron diffraction measurements and density functional theory. The (3×1) surface results primarily...... from the substrate reconstruction and shows a new bonding configuration consisting of consecutive fivefold and sixfold Si (Ge) rings in 〈11̅ 0〉 projection separated by channels containing the alkali metal atoms. © 1998 The American Physical Society...

  15. Two-phase alkali-metal experiments in reduced gravity

    Energy Technology Data Exchange (ETDEWEB)

    Antoniak, Z.I.

    1986-06-01

    Future space missions envision the use of large nuclear reactors utilizing either a single or a two-phase alkali-metal working fluid. The design and analysis of such reactors require state-of-the-art computer codes that can properly treat alkali-metal flow and heat transfer in a reduced-gravity environment. A literature search of relevant experiments in reduced gravity is reported on here, and reveals a paucity of data for such correlations. The few ongoing experiments in reduced gravity are noted. General plans are put forth for the reduced-gravity experiments which will have to be performed, at NASA facilities, with benign fluids. A similar situation exists regarding two-phase alkali-metal flow and heat transfer, even in normal gravity. Existing data are conflicting and indequate for the task of modeling a space reactor using a two-phase alkali-metal coolant. The major features of past experiments are described here. Data from the reduced-gravity experiments with innocuous fluids are to be combined with normal gravity data from the two-phase alkali-metal experiments. Analyses undertaken here give every expectation that the correlations developed from this data base will provide a valid representation of alkali-metal heat transfer and pressure drop in reduced gravity.

  16. A curious interplay in the films of N-heterocyclic carbene PtII complexes upon deposition of alkali metals

    Science.gov (United States)

    Makarova, Anna A.; Grachova, Elena V.; Niedzialek, Dorota; Solomatina, Anastasia I.; Sonntag, Simon; Fedorov, Alexander V.; Vilkov, Oleg Yu.; Neudachina, Vera S.; Laubschat, Clemens; Tunik, Sergey P.; Vyalikh, Denis V.

    2016-05-01

    The recently synthesized series of PtII complexes containing cyclometallating (phenylpyridine or benzoquinoline) and N-heterocyclic carbene ligands possess intriguing structures, topologies, and light emitting properties. Here, we report curious physicochemical interactions between in situ PVD-grown films of a typical representative of the aforementioned PtII complex compounds and Li, Na, K and Cs atoms. Based on a combination of detailed core-level photoelectron spectroscopy and quantum-chemical calculations at the density functional theory level, we found that the deposition of alkali atoms onto the molecular film leads to unusual redistribution of electron density: essential modification of nitrogen sites, reduction of the coordination PtII centre to Pt0 and decrease of electron density on the bromine atoms. A possible explanation for this is formation of a supramolecular system “Pt complex-alkali metal ion” the latter is supported by restoration of the system to the initial state upon subsequent oxygen treatment. The discovered properties highlight a considerable potential of the PtII complexes for a variety of biomedical, sensing, chemical, and electronic applications.

  17. Hartree-Fock ground-state properties for the group 1 alkali metals and the group 11 noble metals

    International Nuclear Information System (INIS)

    In order to use wavefunction-based correlation methods in solids it is necessary to have reliable Hartree-Fock results for the infinite system of interest. Therefore we performed Hartree-Fock calculations for the group 1 alkali metals (Li to Cs) and group 11 noble metals (Cu, Ag and Au). We optimized a basis set of valence-double-ζ quality for the periodic system. For the lighter atoms all-electron basis sets are applied, whereas for the heavier atoms small-core pseudopotentials with the corresponding basis sets were used to deal with the scalar-relativistic effects. We determine the cohesive energy, the lattice constant and the bulk modulus of the systems at the Hartree-Fock level. We use the counterpoise correction for the free atom to minimize the basis set superposition error occurring for finite basis sets. The effects due to the counterpoise correction not only for the cohesive energy but also for the lattice structure and bulk modulus are discussed in detail

  18. Alkali metal salts of formazanate ligands : diverse coordination modes as a result of the nitrogen-rich [NNCNN] ligand backbone

    NARCIS (Netherlands)

    Travieso-Puente, Raquel; Chang, Mu-Chieh; Otten, Edwin

    2014-01-01

    Alkali metal salts of redox-active formazanate ligands were prepared, and their structures in the solid-state and in solution are determined. The nitrogen-rich [NNCNN] backbone of formazanates results in a varied coordination chemistry, with both the internal and terminal nitrogen atoms available fo

  19. Structural properties of low-density liquid alkali metals

    Indian Academy of Sciences (India)

    A Akande; G A Adebayo; O Akinlade

    2005-12-01

    The static structure factors of liquid alkali metals have been modelled at temperatures close to their melting points and a few higher temperatures using the reverse Monte Carlo (RMC) method. The positions of 5000 atoms in a box, with full periodicity, were altered until the experimental diffraction data of the structure factor agrees with the associated model structure factor within the errors. The model generated is then analysed. The position of the first peak of the pair distribution function () does not show any significant temperature dependence and the mean bond lengths can be approximated within an interval of 3.6–5.3 Å, 4.5–6.6 Å, 4.8–6.7 Å and 5.1–7.3 Å for Na, K, Rb and Cs respectively. The cosine bond distributions show similar trend with the flattening up of the first peak with increase in temperature. In addition, the coordination numbers of these liquid metals are high due to the presence of non-covalent bonding between them. On the average, we surmise that the coordination number decreases with increase in temperature.

  20. Surface tension of molten alkali metal halides as a function of ion sizes

    International Nuclear Information System (INIS)

    The analysis of the experimental data on the surface tension of the liquid/vapor interphase boundary of the molten alkali metal halides MX (M Li-Cs, X = F-I) near the melting temperature, accounting for the cation and anion dimensional differences, is presented. The main attention is focused at the manifestation of the effects of the interphase boundary of the effects of the interphase boundary thickness and twofold electric layer. It is shown, that the experimental data on the whole MX series may be represented in the form of the electrocapillary curve on the graph of the surface tension dependence on the degree of the halides dimensional asymmetry

  1. The role of alkali metal cations in the stabilization of guanine quadruplexes: why K(+) is the best.

    Science.gov (United States)

    Zaccaria, F; Paragi, G; Fonseca Guerra, C

    2016-08-21

    The alkali metal ion affinity of guanine quadruplexes has been studied using dispersion-corrected density functional theory (DFT-D). We have done computational investigations in aqueous solution that mimics artificial supramolecular conditions where guanine bases assemble into stacked quartets as well as biological environments in which telomeric quadruplexes are formed. In both cases, an alkali metal cation is needed to assist self-assembly. Our quantum chemical computations on these supramolecular systems are able to reproduce the experimental order of affinity of the guanine quadruplexes for the cations Li(+), Na(+), K(+), Rb(+), and Cs(+). The strongest binding is computed between the potassium cation and the quadruplex as it occurs in nature. The desolvation and the size of alkali metal cations are thought to be responsible for the order of affinity. Until now, the relative importance of these two factors has remained unclear and debated. By assessing the quantum chemical 'size' of the cation, determining the amount of deformation of the quadruplex needed to accommodate the cation and through the energy decomposition analysis (EDA) of the interaction energy between the cation and the guanines, we reveal that the desolvation and size of the alkali metal cation are both almost equally responsible for the order of affinity. PMID:27185388

  2. On the origin of alkali metals in Europa exosphere

    Science.gov (United States)

    Ozgurel, Ozge; Pauzat, Françoise; Ellinger, Yves; Markovits, Alexis; Mousis, Olivier; LCT, LAM

    2016-10-01

    At a time when Europa is considered as a plausible habitat for the development of an early form of life, of particular concern is the origin of neutral sodium and potassium atoms already detected in its exosphere (together with magnesium though in smaller abundance), since these atoms are known to be crucial for building the necessary bricks of prebiotic species. However their origin and history are still poorly understood. The most likely sources could be exogenous and result from the contamination produced by Io's intense volcanism and/or by meteoritic bombardment. These sources could also be endogenous if these volatile elements originate directly from Europa's icy mantle. Here we explore the possibility that neutral sodium and potassium atoms were delivered to the satellite's surface via the upwelling of ices formed in contact with the hidden ocean. These metallic elements would have been transferred as ions to the ocean at early epochs after Europa's formation, by direct contact of water with the rocky core. During Europa's subsequent cooling, the icy layers formed at the top of the ocean would have kept trapped the sodium and potassium, allowing their future progression to the surface and final identification in the exosphere of the satellite. To support this scenario, we have used chemistry numerical models based on first principle periodic density functional theory (DFT). These models are shown to be well adapted to the description of compact ice and are capable to describe the trapping and neutralization of the initial ions in the ice matrix. The process is found relevant for all the elements considered, alkali metals like Na and K, as well as for Mg and probably for Ca, their respective abundances depending essentially of their solubility and chemical capabilities to blend with water ices.

  3. Neuropsychiatric manifestations of alkali metal deficiency and excess

    Energy Technology Data Exchange (ETDEWEB)

    Yung, C.Y.

    1984-01-01

    The alkali metals from the Group IA of the periodic table (lithium, sodium, potassium, rubidium, cesium and francium) are reviewed. The neuropsychiatric aspects of alkali metal deficiencies and excesses (intoxications) are described. Emphasis was placed on lithium due to its clinical uses. The signs and symptoms of these conditions are characterized by features of an organic brain syndrome with delirium and encephalopathy prevailing. There are no clinically distinctive features that could be reliably used for diagnoses. Sodium and potassium are two essential alkali metals in man. Lithium is used as therapeutic agent in bipolar affective disorders. Rubidium has been investigated for its antidepressant effect in a group of psychiatric disorders. Cesium is under laboratory investigation for its role in carcinogenesis and in depressive illness. Very little is known of francium due to its great instability for experimental study.

  4. Electrothermal atomic absorption spectrometric determination of lithium, sodium, potassium and copper in uranium without preliminary chemical separation

    International Nuclear Information System (INIS)

    Graphite furnace atomization is used for the direct determination of Li (0.25-4 ppm), Na (8-70 ppm), K (20-300 ppm) and Cu (0.5-25 ppm) in uranium dissolved in nitric acid, with relative standard deviations of 4-9%. Only iron seriously depresses the signals from the alkali metals. (Auth.)

  5. Aqueous alkali metal hydroxide insoluble cellulose ether membrane

    Science.gov (United States)

    Hoyt, H. E.; Pfluger, H. L. (Inventor)

    1969-01-01

    A membrane that is insoluble in an aqueous alkali metal hydroxide medium is described. The membrane is a resin which is a water-soluble C2-C4 hydroxyalkyl cellulose ether polymer and an insolubilizing agent for controlled water sorption, a dialytic and electrodialytic membrane. It is particularly useful as a separator between electrodes or plates in an alkaline storage battery.

  6. Shortcuts for understanding rovibronic spectroscopy of ultracold alkali metal diatomic molecules

    Science.gov (United States)

    Stwalley, William C.; Bellos, Michael; Carollo, Ryan; Banerjee, Jayita; Bermudez, Matthew

    2012-08-01

    The high-resolution rovibronic spectroscopies of cold and ultracold molecules (e.g. supersonic molecular beam excitation spectra (MB), photoassociation spectra of ultracold atoms (PA), resonance-enhanced multiphoton ionization spectra (REMPI), stimulated Raman transfer (SRT) spectra) are of major current interest. This manuscript summarizes the significant level of understanding of these various spectroscopies, enabled by using simple graphical and semiclassical ideas and shortcuts. Physical realizations of these spectroscopies will be illustrated using the alkali metal diatomic molecules, both homonuclear (e.g. Rb2) and heteronuclear (e.g. KRb).

  7. An equation of state for alkali metals

    Science.gov (United States)

    Arafin, Sayyadul; Singh, Ram N.

    2016-04-01

    Semi-empirical equations of state based on Lindemann's law have been developed to determine the pressure (P) dependence of the melting temperature (Tm) of Li, K, Rb and Cs. The basic inputs are Grüneisen parameter and the bulk modulus. Tm-P variations exhibit maximum melting temperature with concave downwards. The maximum in Tm for Cs is found to occur at pressure of 2.2 GPa whereas for Li, K and Rb it falls in the range of 7-9.5 GPa. The predicted values of Tm as a function of pressure, based on the present empirical relation, fit quite well with the available experimental data. The empirical relation can also be used to extrapolate Tm at higher pressure from the values available at lower pressures.

  8. First-principles study of d0 ferromagnetism in alkali-metal doped GaN

    Science.gov (United States)

    Zhang, Yong

    2016-08-01

    The d0 ferromagnetism in GaN has been studied based on density functional theory. Our results show that GaN with sufficient hole become spin-polarized. Alkali-metal doping can introduce holes in GaN. Among them, both of Li- and Na-doping induce ferromagnetism in GaN and Na-doped GaN behaves as half-metallic ferromagnet. Moreover, at a growth temperature of 2000 K under N-rich condition, both concentrations can exceed 18%, which is sufficient to produce detectable macroscopic magnetism in GaN. The Curie temperature of Li- and Na-doped GaN is estimated to be 304 and 740 K, respectively, which are well above room temperature.

  9. Enthalpic Interaction for α-Amino Acid with Alkali Metal Halides in Water

    Institute of Scientific and Technical Information of China (English)

    LU,Yan(卢雁)

    2004-01-01

    The studies of the enthalpic interaction parameters, hxy, hxyy and hxxv, of alkali metal halides with glycine,α-alanine and α-aminobutyric acid were published. Synthetic considering of the results of the studies, some interesting behaviors of the interaction between alkali metal halides and the α-amino acids have been found. The values of hxy will increase with the increase of the number of carbon atoms in alkyl side chain of amino acid molecules and decrease with the increase of the radius of the ions. The increasing of the salt's effect on the hydrophobic hydration structure as the radii of anion is more obvious than as that of cation. The value of hxxy will regularly decrease with the increase of the number of carbon atoms in the alkyl chain of amino acids and linear increase with the increase of the radius. But the relation of hxxy with the radius of cations is not evident. The value of hxyy will increase with the increase of the radii of the ions. As the increase of the number of carbon atoms of amino acids, hxyy is decreas for the ions which have lager size and there is a maximum value at α-alanine for the ions which have small size. The behaviors of the interaction mentioned above were further discussed in view of electrostatic and structural interactions.

  10. Investigation of Anti-Relaxation Coatings for Alkali-Metal Vapor Cells Using Surface Science Techniques

    CERN Document Server

    Seltzer, S J; Donaldson, M H; Balabas, M V; Barber, S K; Bernasek, S L; Bouchiat, M -A; Hexemer, A; Hibberd, A M; Kimball, D F Jackson; Jaye, C; Karaulanov, T; Narducci, F A; Rangwala, S A; Robinson, H G; Voronov, D L; Yashchuk, V V; Pines, A; Budker, D

    2010-01-01

    Many technologies based on cells containing alkali-metal atomic vapor benefit from the use of anti-relaxation surface coatings in order to preserve atomic spin polarization. In particular, paraffin has been used for this purpose for several decades and has been demonstrated to allow an atom to experience up to 10,000 collisions with the walls of its container without depolarizing, but the details of its operation remain poorly understood. We present a survey of modern surface science techniques applied to the study of paraffin coatings, in order to characterize the properties that enable the effective preservation of alkali spin polarization. These methods include Fourier transform infrared spectroscopy, differential scanning calorimetry, atomic force microscopy, near-edge X-ray absorption fine structure spectroscopy, and X-ray photoelectron spectroscopy. Experimental results include the determination that crystallinity of the coating material is unnecessary, and the detection of C=C double bonds present with...

  11. Density functional study of ferromagnetism in alkali metal thin films

    Indian Academy of Sciences (India)

    Prasenjit Sen

    2010-04-01

    Electronic and magnetic structures of (1 0 0) films of K and Cs, having thicknesses of one to seven layers, are calculated within the plane-wave projector augmented wave (PAW) formalism of the density functional theory (DFT), using both local spin density approximation (LSDA) and the PW91 generalized gradient approximation (GGA). Only a six-layer Cs film is found to have a ferromagnetic (FM) state which is degenerate with a paramagnetic (PM) state within the accuracy of these calculations. These results are compared with those obtained from calculations on a finite-thickness uniform jellium model (UJM), and it is argued that within LSDA or GGA, alkali metal thin films cannot be claimed to have an FM ground state. Relevance of these results to the experiments on transition metal-doped alkali metal thin films and bulk hosts are also discussed.

  12. The unexpected properties of alkali metal iron selenide superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Dagotto, Elbio R [ORNL

    2013-01-01

    The iron-based superconductors that contain FeAs layers as the fundamental building block in the crystal structures have been rationalized in the past using ideas based on the Fermi surface nesting of hole and electron pockets when in the presence of weak Hubbard U interactions. This approach seemed appropriate considering the small values of the magnetic moments in the parent compounds and the clear evidence based on photoemission experiments of the required electron and hole pockets. However, recent results in the context of alkali metal iron selenides, with generic chemical composition AxFe2ySe2 (A alkali metal element), have challenged those previous ideas since at particular compositions y the low-temperature ground states are insulating and display antiferromagnetic order with large iron magnetic moments. Moreover, angle-resolved photoemission studies have revealed the absence of hole pockets at the Fermi level in these materials. The present status of this exciting area of research, with the potential to alter conceptually our understanding of the ironbased superconductors, is here reviewed, covering both experimental and theoretical investigations. Other recent related developments are also briefly reviewed, such as the study of selenide two-leg ladders and the discovery of superconductivity in a single layer of FeSe. The conceptual issues considered established for the alkali metal iron selenides, as well as several issues that still require further work, are discussed.

  13. Alkali Metal Ion Complexes with Phosphates, Nucleotides, Amino Acids, and Related Ligands of Biological Relevance. Their Properties in Solution.

    Science.gov (United States)

    Crea, Francesco; De Stefano, Concetta; Foti, Claudia; Lando, Gabriele; Milea, Demetrio; Sammartano, Silvio

    2016-01-01

    Alkali metal ions play very important roles in all biological systems, some of them are essential for life. Their concentration depends on several physiological factors and is very variable. For example, sodium concentrations in human fluids vary from quite low (e.g., 8.2 mmol dm(-3) in mature maternal milk) to high values (0.14 mol dm(-3) in blood plasma). While many data on the concentration of Na(+) and K(+) in various fluids are available, the information on other alkali metal cations is scarce. Since many vital functions depend on the network of interactions occurring in various biofluids, this chapter reviews their complex formation with phosphates, nucleotides, amino acids, and related ligands of biological relevance. Literature data on this topic are quite rare if compared to other cations. Generally, the stability of alkali metal ion complexes of organic and inorganic ligands is rather low (usually log K  Na(+) > K(+) > Rb(+) > Cs(+). For example, for citrate it is: log K ML = 0.88, 0.80, 0.48, 0.38, and 0.13 at 25 °C and infinite dilution. Some considerations are made on the main aspects related to the difficulties in the determination of weak complexes. The importance of the alkali metal ion complexes was also studied in the light of modelling natural fluids and in the use of these cations as probes for different processes. Some empirical relationships are proposed for the dependence of the stability constants of Na(+) complexes on the ligand charge, as well as for correlations among log K values of NaL, KL or LiL species (L = generic ligand). PMID:26860301

  14. Efficient destruction of CF4 through in situ generation of alkali metals from heated alkali halide reducing mixtures.

    Science.gov (United States)

    Lee, Myung Churl; Choi, Wonyong

    2002-03-15

    Perfluorocarbons (PFCs) are the most potent green house gases that are very recalcitrant at destruction. An effective way of converting PFCs using hot solid reagents into safe products has been recently introduced. By investigating the thermal reductive destruction of tetrafluoromethane (CF4) we provided new insight and more physicochemical consideration on this novel process. The complete destruction of CF4was successfully achieved by flowing the gas through a heated reagent bed (400-950 degrees C) that contained powder mixtures of alkali halides, CaO, and Si. The silicon acted as a reducing agent of alkali halides for the in-situ production of alkali metals, and the calcium oxide played the role of a halide ion acceptor. The absence of any single component in this ternary mixture drastically reduced the destruction efficiency of CF4. The CF4 destruction efficiencies with the solid reagent containing the alkali halide, MX, increased in the order of Li approximately Na < K < Cs for alkali cations and I < Br < Cl < F for halide anions. This trend agreed with the endothermicity of the alkali metal generation reaction: the higher the endothermicity, the lower the destruction efficiency. Alkali metal generation was indirectly detected by monitoring H2 production from its reaction with water. The production of alkali metals increased with NaF, KF, and CsF in this order. The CsF/CaO/Si system exhibited the complete destruction of CF4 at as low as 600 degrees C. The solid product analysis by X-ray diffraction (XRD) showed the formation of CaF2 and the depletion of Si with black carbon particles formed in the solid reagent residue. No CO/CO2 and toxic HF and SiF4 formation were detected in the exhaust gas. PMID:11944694

  15. Characterization of Adsorbed Alkali Metal Ions in 2:1 Type Clay Minerals from First-Principles Metadynamics.

    Science.gov (United States)

    Ikeda, Takashi; Suzuki, Shinichi; Yaita, Tsuyoshi

    2015-07-30

    Adsorption states of alkali metal ions in three kinds of 2:1 type clay minerals are systematically investigated via first-principles-based metadynamics. Our reconstructed free energy surfaces in a two-dimensional space of coordination numbers specifically employed as collective variables for describing the interlayer cations show that an inner-sphere (IS) complex is preferentially formed for Cs(+) in the 2:1 type trioctahedral clay minerals with saponite-like compositions, where lighter alkali metal ions show a tendency to form an outer-sphere one instead. The strong preference for an IS complex observed for Cs(+) is found to result partially from the capability of recognizing selectively Cs(+) ions at the basal O atoms with the Lewis basicity significantly enhanced by the isomorphic substitution in tetrahedral sheets.

  16. Process for carbonaceous material conversion and recovery of alkali metal catalyst constituents held by ion exchange sites in conversion residue

    Science.gov (United States)

    Sharp, David W.

    1980-01-01

    In a coal gasification operation or similar conversion process carried out in the presence of an alkali metal-containing catalyst wherein solid particles containing alkali metal residues are produced, alkali metal constituents are recovered for the particles by contacting or washing them with an aqueous solution containing calcium or magnesium ions in an alkali metal recovery zone at a low temperature, preferably below about 249.degree. F. During the washing or leaching process, the calcium or magnesium ions displace alkali metal ions held by ion exchange sites in the particles thereby liberating the ions and producing an aqueous effluent containing alkali metal constituents. The aqueous effluent from the alkali metal recovery zone is then recycled to the conversion process where the alkali metal constituents serve as at least a portion of the alkali metal constituents which comprise the alkali metal-containing catalyst.

  17. Transport properties of alkali metal doped fullerides

    Energy Technology Data Exchange (ETDEWEB)

    Yadav, Daluram, E-mail: daluramyadav@gmail.com; Yadav, Nishchhal, E-mail: somyadav@gmail.com [School of studies in Physics, Vikram University, Ujjain (M.P) India (India)

    2015-07-31

    We have studied the intercage interactions between the adjacent C{sub 60} cages and expansion of lattice due to the intercalation of alkali atoms based on the spring model to estimate phonon frequencies from the dynamical matrix for the intermolecular alkali-C{sub 60} phonons. We considered a two-peak model for the phonon density of states to investigate the nature of electron pairing mechanism for superconducting state in fullerides. Coulomb repulsive parameter and the electron phonon coupling strength are obtained within the random phase approximation. Transition temperature, T{sub c}, is obtained in a situation when the free electrons in lowest molecular orbital are coupled with alkali-C{sub 60} phonons as 5 K, which is much lower as compared to reported T{sub c} (20 K). The superconducting pairing is mainly driven by the high frequency intramolecular phonons and their effects enhance it to 22 K. The importance of the present study, the pressure effect and normal state transport properties are calculated within the same model leading superconductivity.

  18. Fragmentation study of rutin, a naturally occurring flavone glycoside cationized with different alkali metal ions, using post-source decay matrix-assisted laser desorption/ionization mass spectrometry.

    Science.gov (United States)

    Kéki, S; Deák, G; Zsuga, M

    2001-12-01

    A post-source decay matrix-assisted laser desorption/ionization mass spectrometric (PSD-MALDI-MS) study of rutin, a naturally occurring flavone glycoside cationized with different alkali metal ions, is reported. The fragmentations of rutin were performed by selecting the [R + Cat]+ peaks for PSD, where R represents a rutin molecule and Cat an alkali metal ion (Li+, Na+, K+). The PSD-MALDI mass spectra showed, depending on Cat, different fragmentation patterns with respect to both the quality and quantity of the fragment ions formed. The intensity of fragmentation decreased in the order Li+ > Na+ > K+. The fragmentation mechanism and an explanation for the observed differences are suggested.

  19. Crown-Ether Derived Graphene Hybrid Composite for Membrane-Free Potentiometric Sensing of Alkali Metal Ions

    DEFF Research Database (Denmark)

    Olsen, Gunnar; Ulstrup, Jens; Chi, Qijin

    2016-01-01

    surface coverage is achieved by the introduction of a flexible linking molecule. The resulting hybrid composite is highly stable and is capable of detecting potassium ions down to micromolar ranges with a selectivity over other cations (including Ca2+, Li+, Na+, NH4+) at concentrations up to 25 m......We report the design and synthesis of newly functionalized graphene hybrid material that can be used for selective membrane-free potentiometric detection of alkali metal ions, represented by potassium ions. Reduced graphene oxide (RGO) functionalized covalently by 18-crown[6] ether with a dense...

  20. Chemical compatibility of structural materials in alkali metals

    International Nuclear Information System (INIS)

    The objectives of this task are to (a) evaluate the chemical compatibility of structural alloys such as V-5 wt.%Cr-5 wt.%Ti alloy and Type 316 stainless steel for application in liquid alkali metals such as lithium and sodium-78 wt.% potassium (NaK) at temperatures in the range that are of interest for International Thermonuclear Experimental Reactor (ITER); (b) evaluate the transfer of nonmetallic elements such as oxygen, nitrogen, carbon, and hydrogen between structural materials and liquid metals; and (c) evaluate the effects of such transfers on the mechanical and microstructural characteristics of the materials for long-term service in liquid-metal-environments

  1. Integrated oil production and upgrading using molten alkali metal

    Energy Technology Data Exchange (ETDEWEB)

    Gordon, John Howard

    2016-10-04

    A method that combines the oil retorting process (or other process needed to obtain/extract heavy oil or bitumen) with the process for upgrading these materials using sodium or other alkali metals. Specifically, the shale gas or other gases that are obtained from the retorting/extraction process may be introduced into the upgrading reactor and used to upgrade the oil feedstock. Also, the solid materials obtained from the reactor may be used as a fuel source, thereby providing the heat necessary for the retorting/extraction process. Other forms of integration are also disclosed.

  2. Molecular origin of high free energy barriers for alkali metal ion transfer through ionic liquid-graphene electrode interfaces.

    Science.gov (United States)

    Ivaništšev, Vladislav; Méndez-Morales, Trinidad; Lynden-Bell, Ruth M; Cabeza, Oscar; Gallego, Luis J; Varela, Luis M; Fedorov, Maxim V

    2016-01-14

    In this work we study mechanisms of solvent-mediated ion interactions with charged surfaces in ionic liquids by molecular dynamics simulations, in an attempt to reveal the main trends that determine ion-electrode interactions in ionic liquids. We compare the interfacial behaviour of Li(+) and K(+) at a charged graphene sheet in a room temperature ionic liquid, 1-butyl-3-methylimidazolium tetrafluoroborate, and its mixtures with lithium and potassium tetrafluoroborate salts. Our results show that there are dense interfacial solvation structures in these electrolytes that lead to the formation of high free energy barriers for these alkali metal cations between the bulk and direct contact with the negatively charged surface. We show that the stronger solvation of Li(+) in the ionic liquid leads to the formation of significantly higher interfacial free energy barriers for Li(+) than for K(+). The high free energy barriers observed in our simulations can explain the generally high interfacial resistance in electrochemical storage devices that use ionic liquid-based electrolytes. Overcoming these barriers is the rate-limiting step in the interfacial transport of alkali metal ions and, hence, appears to be a major drawback for a generalised application of ionic liquids in electrochemistry. Some plausible strategies for future theoretical and experimental work for tuning them are suggested.

  3. Molecular origin of high free energy barriers for alkali metal ion transfer through ionic liquid-graphene electrode interfaces.

    Science.gov (United States)

    Ivaništšev, Vladislav; Méndez-Morales, Trinidad; Lynden-Bell, Ruth M; Cabeza, Oscar; Gallego, Luis J; Varela, Luis M; Fedorov, Maxim V

    2016-01-14

    In this work we study mechanisms of solvent-mediated ion interactions with charged surfaces in ionic liquids by molecular dynamics simulations, in an attempt to reveal the main trends that determine ion-electrode interactions in ionic liquids. We compare the interfacial behaviour of Li(+) and K(+) at a charged graphene sheet in a room temperature ionic liquid, 1-butyl-3-methylimidazolium tetrafluoroborate, and its mixtures with lithium and potassium tetrafluoroborate salts. Our results show that there are dense interfacial solvation structures in these electrolytes that lead to the formation of high free energy barriers for these alkali metal cations between the bulk and direct contact with the negatively charged surface. We show that the stronger solvation of Li(+) in the ionic liquid leads to the formation of significantly higher interfacial free energy barriers for Li(+) than for K(+). The high free energy barriers observed in our simulations can explain the generally high interfacial resistance in electrochemical storage devices that use ionic liquid-based electrolytes. Overcoming these barriers is the rate-limiting step in the interfacial transport of alkali metal ions and, hence, appears to be a major drawback for a generalised application of ionic liquids in electrochemistry. Some plausible strategies for future theoretical and experimental work for tuning them are suggested. PMID:26661060

  4. Influence of alkali metal cations on the thermal, mechanical and morphological properties of rectorite/chitosan bio-nanocomposite films.

    Science.gov (United States)

    Babul Reddy, A; Jayaramudu, J; Siva Mohan Reddy, G; Manjula, B; Sadiku, E R

    2015-05-20

    The main theme of this work is to study the influence of ion-exchangeable alkali metal cations, such as: Li(+), Na(+), K(+), and Cs(+) on the thermal, mechanical and morphological properties. In this regard, a set of rectorite/chitosan (REC-CS) bio-nanocomposite films (BNCFs) was prepared by facile reaction of chitosan with ion-exchanged REC clay. The microstructure and morphology of BNCFs were investigated with XRD, TEM, SEM and AFM. Thermal and tensile properties of BNCFs were also investigated. As revealed from TEM and XRD results, the BNCFs featured a mixed morphology. Some intercalated clay sheets, together with nano-sized clay tactoids were obtained in LiREC/CS, NaREC/CS and KREC/CS of the BNCFs. From fractured surface study, via SEM, it was observed that the dispersion of chitosan polymer attaches to (and covers) the clay platelets. FTIR confirmed strong hydrogen bonds between clay and chitosan polymer. In addition, the thermal stabilities significantly varied when alkali metal cations varied from Li(+) to Cs(+). The BNCFs featured high tensile strengths (up to 84 MPa) and tensile moduli (up to 45 GPa). After evaluating these properties of BNCFs, we came to conclusion that these bio-nano composites can be used for packaging applications.

  5. Multinuclear Alkali Metal Complexes of a Triphenylene-Based Hexamine and the Transmetalation to Tris(N-heterocyclic tetrylenes) (Ge, Sn, Pb).

    Science.gov (United States)

    Zhong, Fei; Yang, Xiaodong; Shen, Lingyi; Zhao, Yanxia; Ma, Hongwei; Wu, Biao; Yang, Xiao-Juan

    2016-09-01

    A C3-symmetric hexamine (LH6) based on the triphenylene and ortho-phenylenediamine (PDAH2) skeletons has been synthesized, and was partially or fully deprotonated upon treatment with alkali metal agents to afford amino-amido or diamido coordination sites. Four alkali metal complexes, the dinuclear [Na2(LH4)(DME)5] (1) and [K2(LH4)(DME)4] (2), trinuclear [K3(LH3)(DME)6] (3), and hexanuclear [Li6(L)(DME)6] (4), were obtained and used in transmetalation/ligand exchange with other metals. The hexalithium salt of the fully deprotonated ligand, [Li6L], reacted with heavier group 14 element halides to yield three tris(N-heterocyclic tetrylenes), the germylene [Ge3(L)] (5), stannylene [Sn3(L)] (6), and plumbylene [Pb3(L)] (7). The synthesis and crystal and electronic structures of these compounds are reported. PMID:27525542

  6. Tandem mass spectrometric study of ciprofloxacin-poly(ethylene glycol) conjugate in the presence of alkali metal ions

    Science.gov (United States)

    Kéki, Sándor; Nagy, Lajos; Kuki, Ákos; Pintér, Gábor; Herczegh, Pál; Zsuga, Miklós

    2008-08-01

    The fragmentation and fragmentation behaviors of singly, doubly, and triply charged adducts of ciprofloxacin-poly(ethylene glycol) conjugate (P_Cf) with alkali metal ions, including Li+, Na+ and K+ ions, generated by electrospray (ESI) were studied as a function of collision energy. The product ion spectra of adducts with charge states +1, +2, and +3 are dominated by product ions arising from the loss-neutral moiety (ciprofloxacin) and CO2, and ions formed by dissociation of the precursor ion ([P_Cf + xM]x+) into product ions [P + (x - 1)M](x-1)+ and [Cf + M]+ (where P_Cf, P and Cf represent the ciprofloxacin-poly(ethylene glycol) conjugate, the poly(ethylene glycol) backbone without the endgroups, and the ciprofloxacin moiety, respectively; M is the alkali metal ion and x is the charge). It was found that the metal ions do not significantly alter the fragmentation pattern of ciprofloxacin-poly(ethylene glycol) conjugate. It is also interesting that the run and the shape of the survival yield curves for the singly and doubly charged adduct ions are independent of the cation. However, in the case of triply charged adducts, survival yield curves follow each other in the order K+, Na+, and Li+. Based on the experimental results, a fragmentation mechanism for the singly and multiply charged adducts of P_Cf with alkali metal ions is given. In addition, a tentative description of the signal intensity variations of the product ions with the lab frame collision energy is also reported.

  7. New class of scorpionate: tris(tetrazolyl)-iron complex and its different coordination modes for alkali metal ions.

    Science.gov (United States)

    Park, Ka Hyun; Lee, Kang Mun; Go, Min Jeong; Choi, Sung Ho; Park, Hyoung-Ryun; Kim, Youngjo; Lee, Junseong

    2014-08-18

    We report formation of a new metallascorpionate ligand, [FeL3](3-) (IPtz), containing a Fe core and three 5-(2-hydroxyphenyl)-1H-tetrazole (LH2) ligands. It features two different binding sites, oxygen and nitrogen triangles, which consist of three oxygen or nitrogen donors from tetrazole. The binding affinities of the complex for three alkali metal ions were studied using UV spectrophotometry titrations. All three alkali metal ions show high affinities and binding constants (>3 × 10(6) M(-1)), based on the 1:1 binding isotherms to IPtz. The coordination modes of the alkali metals and IPtz in the solid were studied using X-ray crystallography; two different electron-donor sites show different coordination numbers for Li(+), Na(+), and K(+) ions. The oxygen triangles have the κ(2) coordination mode with Li(+) and κ(3) coordination mode with Na(+) and K(+) ions, whereas the nitrogen triangles show κ(3) coordination with K(+) only. The different binding affinities of IPtz in the solid were manipulated using multiple metal precursors. A Fe-K-Zn trimetallic complex was constructed by assembly of an IPtz ligand, K, and Zn precursors and characterized using X-ray crystallography. Oxygen donors are coordinated with the K ion via the κ(3) coordination mode, and nitrogen donors are coordinated with Zn metal by κ(3) coordination. The solid-state structure was confirmed to be a honeycomb coordination polymer with a one-dimensional infinite metallic array, i.e., -(K-K-Fe-Zn-Fe-K)n-.

  8. Luminescence properties of alkali metal ions sensitized CaFCl:Tb3+ nanophosphors

    Institute of Scientific and Technical Information of China (English)

    林林; 林慧; 王哲哲; 郑标; 谌基兴; 徐森元; 冯卓宏; 郑志强

    2015-01-01

    A series of CaFCl:Tb3+ and CaFCl:Tb3+,A+ (A=Li, Na and K) nanophosphors were synthesized by the one-step sol-gel method, which were reported for the first time. The sample consisted of monodisperse particles, the average size of which was 37 nm. The emissions of Tb3+ ions and oxygen defects OF? were demonstrated in the CaFCl:Tb3+ samples. The former was made up of sev-eral peaks at 488, 545, 587 and 623 nm, ascribed to5D4→7FJ (J=6–3) transitions of Tb3+ ions. The latter was shown as a broad band peaked at about 450 nm. Alkali metal ions A+(A=Li, Na and K) were introduced asthe charge compensators to improve the lumines-cence of samples. The influence of charge compensators on the emissions of Tb3+ ions and oxygen defects OF? was investigated by the measurement of fluorescence spectra and luminescence decay curves. The results indicated that all the charge compensators weakened the defects emission. Furthermore, Li+ ion was the best charge compensator, because it not only reduced the defects emis-sion but also increased the emission intensity of Tb3+ significantly. Our results suggested that this nanophosphor sensitized by the charge compensator might broaden potential applications of rare-earth doped CaFCl.

  9. 3718-F Alkali Metal Treatment and Storage Facility Closure Plan

    International Nuclear Information System (INIS)

    The Hanford Site, located northwest of the city of Richland, Washington, houses reactors, chemical-separation systems, and related facilities used for the production of special nuclear materials, as well as for activities associated with nuclear energy development. The 300 Area of the Hanford Site contains reactor fuel manufacturing facilities and several research and development laboratories. The 3718-F Alkali Metal Treatment and Storage Facility (3718-F Facility), located in the 300 Area, was used to store and treat alkali metal wastes. Therefore, it is subject to the regulatory requirements for the storage and treatment of dangerous wastes. Closure will be conducted pursuant to the requirements of the Washington Administrative Code (WAC) 173-303-610 (Ecology 1989) and 40 CFR 270.1. Closure also will satisfy the thermal treatment facility closure requirements of 40 CFR 265.381. This closure plan presents a description of the 3718-F Facility, the history of wastes managed, and the approach that will be followed to close the facility. Only hazardous constituents derived from 3718-F Facility operations will be addressed

  10. Effect of Li atoms in solid solution on recrystallization and texture development in model Al-0.8%Li alloy

    International Nuclear Information System (INIS)

    In this work the influence of Li atoms in solid solution on plastic deformation, recrystallization and texture development in model Al-0.8%Li alloy was investigated. It was stated that Li atoms lead to shear band formation during cold rolling. Moreover, in compare with traditional aluminium alloys, the interactions between grain boundaries and Li atoms causes a continuous recrystallization and the formation of a different texture. (author)

  11. Effect of Li atoms in solid solution on recrystallization and texture development in model Al-0.8%Li alloy

    Energy Technology Data Exchange (ETDEWEB)

    Lewandowska, M.; Mizera, J.; Wawrzykowski, J.W. [Faculty of Materials Science and Engineering, Warsaw University of Technology, Warsaw (Poland)

    1995-12-31

    In this work the influence of Li atoms in solid solution on plastic deformation, recrystallization and texture development in model Al-0.8%Li alloy was investigated. It was stated that Li atoms lead to shear band formation during cold rolling. Moreover, in compare with traditional aluminium alloys, the interactions between grain boundaries and Li atoms causes a continuous recrystallization and the formation of a different texture. (author). 6 refs, 6 figs.

  12. Synthesis, structure peculiarities and electric conductivity of alkali metal-rare earth silicates (germanates)

    International Nuclear Information System (INIS)

    The process of obtaining of rare earth-alkali metal silicates (germanates) is studied. The analysis of possibilities of structural disordering of alkaline cations in these structures is given. The interaction of the structure of different by the composition alkali alkali metal - rare earth silicates with electric conductivity values is shown

  13. Alkali metal cation doping of metal-organic framework for enhancing carbon dioxide adsorption capacity

    Institute of Scientific and Technical Information of China (English)

    Yan Cao; Yunxia Zhao; Fujiao Song; Qin Zhong

    2014-01-01

    Metal-organic frameworks (MOFs) have attracted much attention as adsorbents for the separation of CO2 from flue gas or natural gas. Here, a typical metal-organic framework HKUST-1(also named Cu-BTC or MOF-199) was chemically reduced by doping it with alkali metals (Li, Na and K) and they were further used to investigate their CO2 adsorption capacities. The structural information, surface chemistry and thermal behavior of the prepared adsorbent samples were characterized by X-ray powder diffraction (XRD), thermo-gravimetric analysis (TGA) and nitrogen adsorption-desorption isotherm analysis. The results showed that the CO2 storage capacity of HKUST-1 doped with moderate quantities of Li+, Na+ and K+, individually, was greater than that of unmodified HKUST-1. The highest CO2 adsorption uptake of 8.64 mmol/g was obtained with 1K-HKUST-1, and it was ca. 11%increase in adsorption capacity at 298 K and 18 bar as compared with HKUST-1. Moreover, adsorption tests showed that HKUST-1 and 1K-HKUST-1 displayed much higher adsorption capacities of CO2 than those of N2. Finally, the adsorption/desorption cycle experiment revealed that the adsorption performance of 1K-HKUST-1 was fairly stable, without obvious deterioration in the adsorption capacity of CO2 after 10 cycles.

  14. Ion-exchange behavior of alkali metals on treated carbons

    International Nuclear Information System (INIS)

    The ion-exchange behavior of trace quantities of the alkali-metal ions sodium and cesium, on activated carbon impregnated with zirconium phosphate (referred to here as ZrP), was studied. Impregnated carbon had twice as much ion-exchange activity as unimpregnated, oxidized carbon, and 10 times as much as commercial activated carbons. The distribution coefficient of sodium increased with increasing pH; the distribution coefficient of cesium decreased with increasing pH. Sodium and cesium were separated with an electrolytic solution of 0.1 M HCl. Preliminary studies indicated that 0.2 M potassium and cesium can also be separated. Distribution coefficients of the supported ZrP were determined by the elution technique and agreed within 20% of the values for pure ZrP calculated from the literature

  15. 3718-F Alkali Metal Treatment and Storage Facility Closure Plan

    International Nuclear Information System (INIS)

    Since 1987, Westinghouse Hanford Company has been a major contractor to the U.S. Department of Energy-Richland Operations Office and has served as co-operator of the 3718-F Alkali Metal Treatment and Storage Facility, the waste management unit addressed in this closure plan. The closure plan consists of a Part A Dangerous waste Permit Application and a RCRA Closure Plan. An explanation of the Part A Revision (Revision 1) submitted with this document is provided at the beginning of the Part A section. The closure plan consists of 9 chapters and 5 appendices. The chapters cover: introduction; facility description; process information; waste characteristics; groundwater; closure strategy and performance standards; closure activities; postclosure; and references

  16. Relativistic optimized effective potential method-application to alkali metals.

    Science.gov (United States)

    Ködderitzsch, D; Ebert, H; Akai, H; Engel, E

    2009-02-11

    We present a relativistic formulation of the optimized effective potential method (ROEP) and its implementation within the Korringa-Kohn-Rostoker multiple scattering formalism. The scheme is an all-electron approach, treating core and band states formally on the same footing. We use exact exchange (EXX) as an approximation to the exchange correlation functional. Numerical four-component wavefunctions for the description of core and valence electrons and the corresponding ingredients of the ROEP integral equation are employed. The exact exchange expression for the valence states is reformulated in terms of the electronic Green's function that in turn is evaluated by making use of multiple scattering formalism. We present and discuss the application of the formalism to non-magnetic alkali metals. PMID:21715911

  17. 3718-F Alkali Metal Treatment and Storage Facility Closure Plan

    Energy Technology Data Exchange (ETDEWEB)

    None

    1991-12-01

    Since 1987, Westinghouse Hanford Company has been a major contractor to the U.S. Department of Energy-Richland Operations Office and has served as co-operator of the 3718-F Alkali Metal Treatment and Storage Facility, the waste management unit addressed in this closure plan. The closure plan consists of a Part A Dangerous waste Permit Application and a RCRA Closure Plan. An explanation of the Part A Revision (Revision 1) submitted with this document is provided at the beginning of the Part A section. The closure plan consists of 9 chapters and 5 appendices. The chapters cover: introduction; facility description; process information; waste characteristics; groundwater; closure strategy and performance standards; closure activities; postclosure; and references.

  18. Investigation of anti-Relaxation coatings for alkali-metal vapor cells using surface science techniques

    Energy Technology Data Exchange (ETDEWEB)

    Seltzer, S. J.; Michalak, D. J.; Donaldson, M. H.; Balabas, M. V.; Barber, S. K.; Bernasek, S. L.; Bouchiat, M.-A.; Hexemer, A.; Hibberd, A. M.; Jackson Kimball, D. F.; Jaye, C.; Karaulanov, T.; Narducci, F. A.; Rangwala, S. A.; Robinson, H. G.; Shmakov, A. K.; Voronov, D. L.; Yashchuk, V. V.; Pines, A.; Budker, D.

    2010-10-11

    Many technologies based on cells containing alkali-metal atomic vapor benefit from the use of antirelaxation surface coatings in order to preserve atomic spin polarization. In particular, paraffin has been used for this purpose for several decades and has been demonstrated to allow an atom to experience up to 10?000 collisions with the walls of its container without depolarizing, but the details of its operation remain poorly understood. We apply modern surface and bulk techniques to the study of paraffin coatings in order to characterize the properties that enable the effective preservation of alkali spin polarization. These methods include Fourier transform infrared spectroscopy, differential scanning calorimetry, atomic force microscopy, near-edge x-ray absorption fine structure spectroscopy, and x-ray photoelectron spectroscopy. We also compare the light-induced atomic desorption yields of several different paraffin materials. Experimental results include the determination that crystallinity of the coating material is unnecessary, and the detection of C=C double bonds present within a particular class of effective paraffin coatings. Further study should lead to the development of more robust paraffin antirelaxation coatings, as well as the design and synthesis of new classes of coating materials.

  19. Alkali-Metal-Ion-Functionalized Graphene Oxide as a Superior Anode Material for Sodium-Ion Batteries.

    Science.gov (United States)

    Wan, Fang; Li, Yu-Han; Liu, Dai-Huo; Guo, Jin-Zhi; Sun, Hai-Zhu; Zhang, Jing-Ping; Wu, Xing-Long

    2016-06-01

    Although graphene oxide (GO) has large interlayer spacing, it is still inappropriate to use it as an anode for sodium-ion batteries (SIBs) because of the existence of H-bonding between the layers and ultralow electrical conductivity which impedes the Na(+) and e(-) transformation. To solve these issues, chemical, thermal, and electrochemical procedures are traditionally employed to reduce GO nanosheets. However, these strategies are still unscalable, consume high amounts of energy, and are expensive for practical application. Here, for the first time, we describe the superior Na storage of unreduced GO by a simple and scalable alkali-metal-ion (Li(+) , Na(+) , K(+) )-functionalized process. The various alkali metals ions, connecting with the oxygen on GO, have played different effects on morphology, porosity, degree of disorder, and electrical conductivity, which are crucial for Na-storage capabilities. Electrochemical tests demonstrated that sodium-ion-functionalized GO (GNa) has shown outstanding Na-storage performance in terms of excellent rate capability and long-term cycle life (110 mAh g(-1) after 600 cycles at 1 A g(-1) ) owing to its high BET area, appropriate mesopore, high degree of disorder, and improved electrical conductivity. Theoretical calculations were performed using the generalized gradient approximation (GGA) to further study the Na-storage capabilities of functionalized GO. These calculations have indicated that the Na-O bond has the lowest binding energy, which is beneficial to insertion/extraction of the sodium ion, hence the GNa has shown the best Na-storage properties among all comparatives functionalized by other alkali metal ions. PMID:27136376

  20. Recurrence spectra of Li atom in strong external fields

    Institute of Scientific and Technical Information of China (English)

    Wang De-hua; Ding Shi-liang; Wang Xiao-yan

    2004-01-01

    Based upon our previous work [Commun. Theor. Phys.. 40,702 (2003)], we developed the closed orbit theory from two degrees of freedom to three non-separable degrees of freedom and calculated the recurrence spectra of Li Rydberg atom in strong perpendicular electric and magnetic fields. The Fourier transformed spectra of Li atom has allowed direct comparison between the resonance peaks and the scaled action values of closed orbits, whereas the nonhydrogenic resonance can be explained in terms of the new orbits created by the core scattering. The semiclassical result is in good agreement with the quantum one, which suggests that our calculation is correct.

  1. Structural and electronic engineering of 3DOM WO3 by alkali metal doping for improved NO2 sensing performance

    Science.gov (United States)

    Wang, Zhihua; Fan, Xiaoxiao; Han, Dongmei; Gu, Fubo

    2016-05-01

    Novel alkali metal doped 3DOM WO3 materials were prepared using a simple colloidal crystal template method. Raman, XRD, SEM, TEM, XPS, PL, Hall and UV-Vis techniques were used to characterize the structural and electronic properties of all the products, while the corresponding sensing performances targeting ppb level NO2 were determined at different working temperatures. For the overall goal of structural and electronic engineering, the co-effect of structural and electronic properties on the improved NO2 sensing performance of alkali metal doped 3DOM WO3 was studied. The test results showed that the gas sensing properties of 3DOM WO3/Li improved the most, with the fast response-recovery time and excellent selectivity. More importantly, the response of 3DOM WO3/Li to 500 ppb NO2 was up to 55 at room temperature (25 °C). The especially high response to ppb level NO2 at room temperature (25 °C) in this work has a very important practical significance. The best sensing performance of 3DOM WO3/Li could be ascribed to the most structure defects and the highest carrier mobility. And the possible gas sensing mechanism based on the model of the depletion layer was proposed to demonstrate that both structural and electronic properties are responsible for the NO2 sensing behavior.Novel alkali metal doped 3DOM WO3 materials were prepared using a simple colloidal crystal template method. Raman, XRD, SEM, TEM, XPS, PL, Hall and UV-Vis techniques were used to characterize the structural and electronic properties of all the products, while the corresponding sensing performances targeting ppb level NO2 were determined at different working temperatures. For the overall goal of structural and electronic engineering, the co-effect of structural and electronic properties on the improved NO2 sensing performance of alkali metal doped 3DOM WO3 was studied. The test results showed that the gas sensing properties of 3DOM WO3/Li improved the most, with the fast response-recovery time and

  2. Epitaxial thin film growth of LiH using a liquid-Li atomic template

    International Nuclear Information System (INIS)

    We report on the synthesis of lithium hydride (LiH) epitaxial thin films through the hydrogenation of a Li melt, forming abrupt LiH/MgO interface. Experimental and first-principles molecular dynamics studies reveal a comprehensive microscopic picture of the crystallization processes, which sheds light on the fundamental atomistic growth processes that have remained unknown in the vapor-liquid-solid method. We found that the periodic structure that formed, because of the liquid-Li atoms at the film/MgO-substrate interface, serves as an atomic template for the epitaxial growth of LiH crystals. In contrast, films grown on the Al2O3 substrates indicated polycrystalline films with a LiAlO2 secondary phase. These results and the proposed growth process provide insights into the preparation of other alkaline metal hydride thin films on oxides. Further, our investigations open the way to explore fundamental physics and chemistry of metal hydrides including possible phenomena that emerge at the heterointerfaces of metal hydrides

  3. Epitaxial thin film growth of LiH using a liquid-Li atomic template

    Energy Technology Data Exchange (ETDEWEB)

    Oguchi, Hiroyuki, E-mail: oguchi@nanosys.mech.tohoku.ac.jp [Department of Nanomechanics, Tohoku University, Sendai 980-8579 (Japan); Micro System Integration Center (muSIC), Tohoku University, Sendai 980-0845 (Japan); Ikeshoji, Tamio; Orimo, Shin-ichi [Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); Advanced Institute for Materials Research (AIMR), Tohoku University, Sendai 980-8577 (Japan); Ohsawa, Takeo; Shiraki, Susumu; Hitosugi, Taro [Advanced Institute for Materials Research (AIMR), Tohoku University, Sendai 980-8577 (Japan); Kuwano, Hiroki [Department of Nanomechanics, Tohoku University, Sendai 980-8579 (Japan)

    2014-11-24

    We report on the synthesis of lithium hydride (LiH) epitaxial thin films through the hydrogenation of a Li melt, forming abrupt LiH/MgO interface. Experimental and first-principles molecular dynamics studies reveal a comprehensive microscopic picture of the crystallization processes, which sheds light on the fundamental atomistic growth processes that have remained unknown in the vapor-liquid-solid method. We found that the periodic structure that formed, because of the liquid-Li atoms at the film/MgO-substrate interface, serves as an atomic template for the epitaxial growth of LiH crystals. In contrast, films grown on the Al{sub 2}O{sub 3} substrates indicated polycrystalline films with a LiAlO{sub 2} secondary phase. These results and the proposed growth process provide insights into the preparation of other alkaline metal hydride thin films on oxides. Further, our investigations open the way to explore fundamental physics and chemistry of metal hydrides including possible phenomena that emerge at the heterointerfaces of metal hydrides.

  4. Synthesis and properties of alkali metal intercalated fullerene-like MS2 (M=W,Mo) nanoparticles

    International Nuclear Information System (INIS)

    Layered metal disulfides - MoS2 and WS2 in the form of fullerene-like (IF) nanoparticles and in the form of platelets (crystallites of the 2H polytype) have been intercalated by exposure to alkali metal (potassium and sodium) vapor using a two-zone transport method. The composition of the intercalated systems was established using X-ray energy dispersive spectrometer (EDS) and X-ray photoelectron spectroscopy (XPS). X-ray powder diffraction (XRD) analysis and transmission electron microscopy (TEM) of the samples, which were not exposed to the ambient atmosphere, showed that they suffered little change in their lattice parameters. On the other hand, after exposure to ambient atmosphere, substantial increase in the interplanar spacing (3-5 Aa) was observed for the intercalated phases. Insertion of one to two water molecules per intercalated metal atom was suggested as a possible explanation for this large expansion along the c-axis. The modifications in magnetic and transport properties of the intercalated materials were investigated, and are believed to occur via charge transfer from the alkali metal to the conduction band of the host lattice. Restacking of the MS2 layers after prolonged exposure to the atmosphere and recovery of the pristine compound properties were observed as a result of deintercalation of the metal atoms

  5. Stability of alkali-metal hydrides: effects of n-type doping

    Science.gov (United States)

    Olea Amezcua, Monica Araceli; de La Peña Seaman, Omar; Rivas Silva, Juan Francisco; Heid, Rolf; Bohnen, Klaus-Peter

    Metal hydrides could be considered ideal solid-state hydrogen storage systems, they have light weight and high hydrogen volumetric densities, but the hydrogen desorption process requires excessively high temperatures due to their high stability. Efforts have been performed to improve their dehydrogenation properties, based on the introduction of defects, impurities and doping. We present a systematic study of the n-type (electronic) doping effects on the stability of two alkali-metal hydrides: Na1-xMgxH and Li1-xBexH. These systems have been studied within the framework of density functional perturbation theory, using a mixed-basis pseudopotential method and the self-consistent version of the virtual crystal approximation to model the doping. The full-phonon dispersions are analyzed for several doping content, paying special attention to the crystal stability. It is found a doping content threshold for each system, where they are close to dynamical instabilities, which are related to charge redistribution in interstitial zones. Applying the quasiharmonic approximation, the vibrational free energy, the linear thermal expansion and heat capacities are obtained for both hydrides systems and are analyzed as a function of the doping content. This work is partially supported by the VIEP-BUAP 2016 and CONACYT-México (No.221807) projects.

  6. Study of Spectral Character of Alkali Metals Using Microwave Plasma Torch Simultaneous Spectrometer

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    A microwave plasma torch(MPT) simultaneous spectrometer was used to study the spectral character and the matrix effect on alkali metal ions in solution. The main parameters were optimized. The microwave forward power was 100 W. The argon flow rate that was used to sustain the Ar-MPT included the flow rate of carrier gas and the flow rate of support gas, which were 0.8 and 1.0 L/min, respectively. The HCl concentration in the solution was 0.02 mol/L. The observation height was 9.0 mm. The detection limits of Li, Na, K, Rb, and Cs were 0.0003, 0.0004, 0.009, 0.07 and2.4 mg/L, respectively, and the results obtained by the Ar-MPT were compared with those obtained by argon inductively coupled plasma(Ar-ICP) and argon microwave induced plasma(Ar-MIP). The interference effects of several matrix elements were also studied.

  7. Second virial coefficients and viscosity property of monatomic alkali-metal gases

    International Nuclear Information System (INIS)

    In this work, we have calculated the second virial coefficients B2 of monatomic lithium, sodium, and potassium gases by using the most recent 1Σg+ and 3Σu+ Rydberg-Klein-Rees interatomic potentials. We have also determined the viscosity η and thermal conductivity λ coefficients of the alkali-metal vapors as a function of the temperature T. The results we have found of the collision integrals and of the coefficients η and λ agree quite well with some available experimental data. Besides, we have investigated the variation law with temperature T of the above thermophysical quantities. For temperatures ranging from 100 K to 3,000 K, the results can be reproduced by simple formulas η(T)=ATα and λ(T)=BTα, where for T in Kelvin, η in micropoise, and λ in 10-3 W·m-1·K-1, for lithium Li:A=0.314, B=0.1398, and α=0.863; for sodium Na:A=0.624, B=0.0846, and α=0.827; for potassium K:A=0.400, B=0.0320, and α=0.883. (author)

  8. Superconductivity of graphite intercalation compounds with alkali-metal amalgams

    International Nuclear Information System (INIS)

    Superconductivity of the alkali-metal amalgam graphite intercalation compounds of stage 1 (C4KHg, C4RbHg) and stage 2 (C8KHg, C8RbHg) has been studied as well as that of the pristine amalgams (KHg, RbHg). The transition temperatures are 0.73, 0.99, 1.90, and 1.40 K for C4KHg, C4RbHg, C8KHg, and C8RbHg, respectively. The critical-field anisotropy ratio H/sup parallel//sub c/2/H/sup perpendicular//sub c/2 is about 10 for the stage 1 and about 15 to 40 for the stage 2. It is argued that electrons in the intercalant bands rather than the graphitic bands play the main role in the superconductivity. An interesting feature is that the stage-2 compound, which has a lower density of states at the Fermi level, has a higher transition temperature than the corresponding state-1 compound

  9. Method and composition for testing for the presence of an alkali metal

    International Nuclear Information System (INIS)

    A method and composition for detecting the presence of an alkali metal on the surface of a body such as a metal plate, tank, pipe or the like is provided. The method comprises contacting the surface with a thin film of a liquid composition comprising a light-colored pigment, an acid-base indicator, and a nonionic wetting agent dispersed in a liquid carrier comprising a minor amount of water and a major amount of an organic solvent selected from the group consisting of the lower aliphatic alcohols, ketones and ethers. Any alkali metal present on the surface in elemental form or as an alkali metal hydroxide or alkali metal carbonate will react with the acid-base indicator to produce a contrasting color change in the thin film, which is readily discernible by visual observation or automatic techniques

  10. Properties of Hydrated Alkali Metals Aimed at the Ion Channel Selectivity

    Institute of Scientific and Technical Information of China (English)

    AN Hai-Long; LIU Yu-Zhi; ZHANG Su-Hua; ZHAN Yong; ZHANG Hai-Lin

    2008-01-01

    The hydration structure properties of different alkali metal ions with eight water molecules and potassium ions with different numbers of water molecules are studied using the mixed density functional theory, B3LYP, with 6-311G basis set. The hydration structures are obtained from structure optimization and the optimum numbers of water molecules in the innermost hydration shell for the alkali metal ions are found. Some useful information about the ion channel selectivity is presented.

  11. Ultracold spin-polarized mixtures of 2Sigma molecules with S-state atoms: Collisional stability and implications for sympathetic cooling

    CERN Document Server

    Tscherbul, T V; Buchachenko, A A

    2011-01-01

    The prospects of sympathetic cooling of polar molecules with magnetically co-trapped alkali-metal atoms are generally considered poor due to strongly anisotropic atom-molecule interactions leading to large spin relaxation rates. Using rigorous quantum scattering calculations based on ab initio interaction potentials, we show that inelastic spin relaxation in low-temperature collisions of CaH(2Sigma) molecules with Li and Mg atoms occurs at a slow rate despite the strongly anisotropic interactions. This unexpected result, which we rationalize using multichannel quantum defect theory, opens up the possibility of sympathetic cooling of polar 2Sigma molecules with alkali-metal and alkaline-earth atoms in a magnetic trap.

  12. Third order nonlinear optical properties and optical limiting behavior of alkali metal complexes of p-nitrophenol

    Science.gov (United States)

    Thangaraj, M.; Vinitha, G.; Sabari Girisun, T. C.; Anandan, P.; Ravi, G.

    2015-10-01

    Optical nonlinearity of metal complexes of p-nitrophenolate (M=Li, Na and K) in ethanol is studied by using a continuous wave (cw) diode pumped Nd:YAG laser (532 nm, 50 mW). The predominant mechanism of observed nonlinearity is thermal in origin. The nonlinear refractive index and the nonlinear absorption coefficient of the samples were found to be in the order of 10-8 cm2/W and 10-3 cm/W respectively. Magnitude of third-order optical parameters varies according to the choice of alkali metal chosen for metal complex formation of p-nitrophenolate. The third-order nonlinear susceptibility was found to be in the order of 10-6 esu. The observed saturable absorption and the self-defocusing effect were used to demonstrate the optical limiting action at 532 nm by using the same cw laser beam.

  13. Synthesis and Crystal Structure of A New Armed-tetraazacrown Ether and Its Liquid Membrane Transport of Alkali Metal Cations

    Institute of Scientific and Technical Information of China (English)

    马淑兰; 朱文祥; 董淑静; 郭倩玲; 佘远斌

    2003-01-01

    A new tetra-N-substituted tetraazacrown ether derivative, 4,7,13,16-tetra ( 2-cyanobenzyl)-1, 10-dioxa-4, 7, 13, 16-tetraazacy-dooctademne, C44H48N8O2, has been synthesized and struc-turally characterized. It crystallizes in the monoclinic system,Slmeegroup P21/c with a = 1.1176(3) nm, b =2.1906(7) nm,c=0.8430(3)nm, V=2.0132(10)nm3, β = 102.740(5)°,Z=4, Dc= 1.189 g/cm3, final R1=0.0460, wR2=0.0803.The liquid membrane transports of alkali metal cations using the new macrocyde as the ion-carrier were also studied. Com-pared with some macrocyclic ligands, our newly synthesized lig.and showed a good selectivity ratio for Na Na+/Li+.

  14. Quantum phase transition and entanglement in Li atom system

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    By use of the exact diagonalization method, the quantum phase transition and en- tanglement in a 6-Li atom system are studied. It is found that entanglement appears before the quantum phase transition and disappears after it in this exactly solvable quantum system. The present results show that the von Neumann entropy, as a measure of entanglement, may reveal the quantum phase transition in this model.

  15. Vanadium oxide based cpd. useful as a cathode active material - is used in lithium or alkali metal batteries to prolong life cycles

    DEFF Research Database (Denmark)

    1997-01-01

    A mixt. of metallic iron particles and vanadium pentoxide contg. V in its pentavalent state in a liq. is reacted to convert at least some of the pentavalent V to its tetravalent state and form a gel. The liq. phase is then sepd. from the oxide based gel to obtain a solid material(I) comprising Fe......, V and oxygen where at least some of the V is in the tetravalent state. USE-(I) is a cathode active material in electric current producing storage cells. ADVANTAGE-Use of (I) in Li or alkali metal batteries gives prolonged life cycles.Storage cells using (I) have improved capacity during charge and...

  16. M@B40 (M = Li, Na, K) serving as a potential promising novel NLO nanomaterial

    Science.gov (United States)

    Shakerzadeh, Ehsan; Biglari, Zeinab; Tahmasebi, Elham

    2016-06-01

    Density functional theory (DFT) calculations have carried out to investigate the nonlinear optical response of the B40 fullerene by interaction with the alkali metals (Li, Na, K). The results reveal that the interacted fullerenes are energetically favorable. The B40 electronic properties are strongly sensitive to the interaction with the alkali metals. Furthermore, the adsorption of the alkali metals over the B40 hexagonal ring remarkably enhances the first hyperpolarizability up to 23111.72 a.u. Therefore, the B40 fullerene interacted with the alkali metals could be introduced as a promising innovative nonlinear optical boron-based nanomaterial.

  17. Chemical state analysis of trace-level alkali metals sorbed in micaceous oxide by total reflection X-ray photoelectron spectroscopy

    Science.gov (United States)

    Baba, Y.; Shimoyama, I.; Hirao, N.

    2016-10-01

    In order to determine the chemical states of radioactive cesium (137Cs or 134Cs) sorbed in clay minerals, chemical states of cesium as well as the other alkali metals (sodium and rubidium) sorbed in micaceous oxides have been investigated by X-ray photoelectron spectroscopy (XPS). Since the number of atoms in radioactive cesium is extremely small, we specially focused on chemical states of trace-level alkali metals. For this purpose, we have measured XPS under X-ray total reflection (TR) condition. For cesium, it was shown that ultra-trace amount of cesium down to about 100 pg cm-2 can be detected by TR-XPS. This amount corresponds to about 200 Bq of 137Cs (t1/2 = 30.2 y). It was demonstrated that ultra-trace amount of cesium corresponding to radioactive cesium level can be measured by TR-XPS. As to the chemical states, it was found that core-level binding energy in TR-XPS for trace-level cesium shifted to lower-energy side compared with that for thicker layer. A reverse tendency is observed in sodium. Based on charge transfer within a simple point-charge model, it is concluded that chemical bond between alkali metal and micaceous oxide for ultra-thin layer is more polarized that for thick layer.

  18. Alkali Metal Backup Cooling for Stirling Systems - Experimental Results

    Science.gov (United States)

    Schwendeman, Carl; Tarau, Calin; Anderson, William G.; Cornell, Peggy A.

    2013-01-01

    In a Stirling Radioisotope Power System (RPS), heat must be continuously removed from the General Purpose Heat Source (GPHS) modules to maintain the modules and surrounding insulation at acceptable temperatures. The Stirling convertor normally provides this cooling. If the Stirling convertor stops in the current system, the insulation is designed to spoil, preventing damage to the GPHS at the cost of an early termination of the mission. An alkali-metal Variable Conductance Heat Pipe (VCHP) can be used to passively allow multiple stops and restarts of the Stirling convertor. In a previous NASA SBIR Program, Advanced Cooling Technologies, Inc. (ACT) developed a series of sodium VCHPs as backup cooling systems for Stirling RPS. The operation of these VCHPs was demonstrated using Stirling heater head simulators and GPHS simulators. In the most recent effort, a sodium VCHP with a stainless steel envelope was designed, fabricated and tested at NASA Glenn Research Center (GRC) with a Stirling convertor for two concepts; one for the Advanced Stirling Radioisotope Generator (ASRG) back up cooling system and one for the Long-lived Venus Lander thermal management system. The VCHP is designed to activate and remove heat from the stopped convertor at a 19 degC temperature increase from the nominal vapor temperature. The 19 degC temperature increase from nominal is low enough to avoid risking standard ASRG operation and spoiling of the Multi-Layer Insulation (MLI). In addition, the same backup cooling system can be applied to the Stirling convertor used for the refrigeration system of the Long-lived Venus Lander. The VCHP will allow the refrigeration system to: 1) rest during transit at a lower temperature than nominal; 2) pre-cool the modules to an even lower temperature before the entry in Venus atmosphere; 3) work at nominal temperature on Venus surface; 4) briefly stop multiple times on the Venus surface to allow scientific measurements. This paper presents the experimental

  19. Equilibrium electrode U(4)-U and redox U(4)-U(3) potentials in molten alkali metal chlorides medium

    International Nuclear Information System (INIS)

    Conditional standard electrode potentials of uranium are determined for diluted solutions of its tetrachloride in alkali metal chloride melts (LiCl, NaCl, NaCl-KCl, KCl, RbCl and CsCl) when using U(4) ion activity coefficient values experimentally found by the tensimetric method. These potentials shift to the electronegative side at the temperature decrease and alkali cation radius increase rsub(Msup(+)) according to the empiric ratio E*U(4)-U= -3.06+6.87x10-4 T-(1.67-10-4T-0.44) 1/rsub(Msup(+)) +-0.01. The temperature dependences of formal conditional redox potentials of the U(4)-U(3) system for above melted chlorides are estimated. The E*U(4)-U(3) value also becomes more electronegative in the series LiCl, NaCl, NaCl-KCl, KCl, RbCl and CsCl. This alternation is satisfactorily described by the empiric expression E*U(4)-U(3)= -1.74+1.74x10-4T-(0.71x10-4T-0.20) 1rsub(Msup(+)) +-0.05. The calculated values Eu*(4)-U(3) are compared with those directly measured for the NaCl-KCl equimolar mixture and 3LiCl-2KCl eutectic mixture. A satisfactory confirmity has been observed

  20. N-alkyl pyrrolidone ether podands as versatile alkali metal ion chelants.

    Science.gov (United States)

    Perrin, Andrea; Myers, Dominic; Fucke, Katharina; Musa, Osama M; Steed, Jonathan W

    2014-02-28

    This work explores the coordination chemistry of a bis(pyrrolidone) ether ligand. Pyrrolidones are commercially important functional groups because of the high polarity and hence high hydrophilicity and surface affinity. An array of alkali metal ion complexes of a podand bearing two pendant pyrrolidone functionalities, namely 1-{2-[2-(2-oxo-pyrrolid-1-yl)-ethoxy]-ethyl}-pyrrolid-2-one (1) are reported. Reaction of this ligand with sodium hexafluorophosphate gives two discrete species of formulae [Na(1)2]PF6 (3) and [Na3(H2O)2(μ-1)2](PF6)3 (4), and a coordination polymer {[Na3(μ3-1)3(μ2-1)](PF6)3}n (5). The same reaction in methanol gives a 1 : 1 complex, namely [Na2(μ-1)2(MeOH)2](PF6)2 (6). Use of tetraphenyl borate as a less coordinating counter ion gives [Na2(1)2(H2O)4](BPh4)2 (7) and [Na2(1)4](BPh4)2 (8). Two potassium complexes have also been isolated, a monomer [K(1)2]PF6 (9) and a cyclic tetramer [K4(μ4-H2O)2(μ-1)4](PF6)4 (10). The structures illustrate the highly polar nature of the amide carbonyl moiety within bis(pyrrolidone) ethers with longer interactions to the ether oxygen atom. The zinc complex is also reported and {[ZnCl2(μ-1)]}n (11) exhibits bonding only to the carbonyl moieties. The ether oxygen atom is not necessary for Na(+) complexation as exemplified by the structure of the sodium complex of the analogue 1,3-bis(pyrrolid-2-on-1-yl)butane (2). Reaction of compound 1 with lithium salts results in isolation of the protonated ligand. PMID:24336897

  1. A stochastic optimization method based technique for finding out reaction paths in noble gas clusters perturbed by alkali metal ions

    International Nuclear Information System (INIS)

    Graphical abstract: The structure of a minimum in Ar19K+ cluster. Abstract: In this paper we explore the possibility of using stochastic optimizers, namely simulated annealing (SA) in locating critical points (global minima, local minima and first order saddle points) in Argon noble gas clusters perturbed by alkali metal ions namely sodium and potassium. The atomic interaction potential is the Lennard Jones potential. We also try to see if a continuous transformation in geometry during the search process can lead to a realization of a kind of minimum energy path (MEP) for transformation from one minimum geometry to another through a transition state (first order saddle point). We try our recipe for three sizes of clusters, namely (Ar)16M+, (Ar)19M+ and (Ar)24M+, where M+ is Na+ and K+.

  2. Hydration number of alkali metal ions determined by insertion in a conducting polymer

    DEFF Research Database (Denmark)

    Skaarup, Steen

    2008-01-01

    In aqueous solutions, the alkali metals ions are associated with a number of H2O molecules. A distinction is made between a primary solvent shell, (or inner solvation shell), consisting of H2O molecules directly coordinated to the metal ion, and a secondary (or outer) solvation shell, consisting....... The solvation of alkali metal ions has been discussed for many years without a clear consensus. This work presents a systematic study of the hydration numbers of the 5 alkali metal ions, using the electrochemical insertion of the ions in a conducting polymer (polypyrrole containing the large immobile anion DBS......-). The technique of Electrochemical Quartz Crystal Microbalance (EQCM) has been used to simultaneously determine the mass entering a film of PPy(DBS), and the charge during the first reduction. The method determines the total mass of metal ions and H2O entering the film quite accurately. The charge inserted allows...

  3. Ionic conduction in alkali metal doped ZnFe/sub 2/O/sub 4/ compound

    International Nuclear Information System (INIS)

    Zinc ferric oxide (ZnFe/sub 2/O/sub 4/) has been synthesized by liquid phase chemical reaction from aqueous mixture of zinc chloride and ferric chloride in sodium hydroxide (4N) solution and effect of alkali metal on electrical characteristics was explored. The well characterized powder was pressed into pellets and dried at 80 degree C. Samples with alkali metal concentrations 10-100 ppm have been investigated to I-V measurements. The conductivity of pure compound (10-/sub 2/omega-cm)/sup-1/) lies in the semiconductor range but due to alkali metal doping the compound shows ionic conduction at room temperature. The ionic conduction is found to be increased as the dopant concentration increases.(author)

  4. Method for preparation of melts of alkali metal chlorides with highly volatile polyvalent metal chlorides

    International Nuclear Information System (INIS)

    A method for production of alkali metal (Cs, Rb, K) chloride melts with highly volatile polyvalent metal chlorides is suggested. The method consists, in saturation of alkali metal chlorides, preheated to the melting point, by volatile component vapours (titanium tetrachloride, molybdenum or tantalum pentachloride) in proportion, corresponding to the composition reguired. The saturation is realized in an evacuated vessel with two heating areas for 1-1.5 h. After gradual levelling of temperature in both areas the product is rapidly cooled. 1 fig.; 1 tab

  5. The interaction of atoms with LiF(001) revisited

    CERN Document Server

    Miraglia, J E

    2016-01-01

    Pairwise additive potentials for multielectronic atoms interacting with a LiF(001) surface are revisited by including an improved description of the electron density associated with the different lattice sites, as well as non-local electron density contributions. Within this model, the electron distribution around each ionic site of the crystal is described by means of an onion approach that accounts for the influence of the Madelung potential. From such densities, binary interatomic potentials are then derived by using well-known non-local functionals for the kinetic, exchange and correlation terms. Rumpling and long-range contributions due to projectile polarization and van der Waals forces are also included in an analogous fashion. We apply this pairwise additive approximation to evaluate the interaction potential between closed-shell - He, Ne, Ar, Kr, and Xe - and open-shell - N, S, and Cl - atoms and the LiF surface, analyzing the relative importance of the different contributions. The performance of the...

  6. Ultracold chemistry with alkali-metal-rare-earth molecules

    CERN Document Server

    Makrides, C; Pradhan, G B; Petrov, A; Kendrick, B K; González-Lezana, T; Balakrishnan, N; Kotochigova, S

    2014-01-01

    A first principles study of the dynamics of $^6$Li($^{2}$S) + $^6$Li$^{174}$Yb($^2\\Sigma^+$)$ \\to ^6$Li$_2(^1\\Sigma^+$) + $^{174}$Yb($^1$S) reaction is presented at cold and ultracold temperatures. The computations involve determination and analytic fitting of a three-dimensional potential energy surface for the Li$_2$Yb system and quantum dynamics calculations of varying complexities, ranging from exact quantum dynamics within the close-coupling scheme, to statistical quantum treatment, and universal models. It is demonstrated that the two simplified methods yield zero-temperature limiting reaction rate coefficients in reasonable agreement with the full close-coupling calculations. The effect of the three-body term in the interaction potential is explored by comparing quantum dynamics results from a pairwise potential that neglects the three-body term to that derived from the full interaction potential. Inclusion of the three-body term in the close-coupling calculations was found to reduce the limiting rate ...

  7. Oxidative coal desulfurization using lime to regenerate alkali metal hydroxide from reaction product

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, S.

    1980-07-22

    A process for the removal of pyrite from coal comprises (A) preparing an aqueous slurry containing finely divided coal particles; (B) adding to the slurry an alkali metal hydroxide selected from the group consisting of sodium hydroxide, potassium hydroxide and lithium hydroxide, as well as mixtures thereof, in amounts sufficient to continuously maintain the pH of the slurry at a value of below about 8; (C) agitating the slurry while treating the slurry with oxygen or an oxygen-containing gas at substantially atmospheric pressuresand at a slightly elevated temperature of at least about 70/sup 0/C to convert the pyrite in the coal to a soluble alkali metal sulfate; (D) reacting lime with the so-formed alkali metal sulfate to regenerate the alkali metal hydroxide; and (E) recycling the hydroxide for further use in the process, whereby pyrite is effectively removed and the hydroxide conveniently regenerated with the inhibiting effect of calcium ions therein upon the oxygen leaching of said pyritic sulfur from coal being overcome at said pH, the reaction rate being enhanced by the use of said elevated temperature.

  8. Oxygen production by molten alkali metal salts using multiple absorption-desorption cycles

    Science.gov (United States)

    Cassano, Anthony A.

    1985-01-01

    A continuous chemical air separation is performed wherein oxygen is recovered with a molten alkali metal salt oxygen acceptor in a series of absorption zones which are connected to a plurality of desorption zones operated in separate parallel cycles with the absorption zones. A greater recovery of high pressure oxygen is achieved at reduced power requirements and capital costs.

  9. Saturated vapor pressure above the amalgam of alkali metals in discharge lamps

    Science.gov (United States)

    Gavrish, S. V.

    2011-12-01

    A theoretical and numerical analysis of the evaporation process of two-component compounds in vapors of alkali metals in discharge lamps is presented. Based on the developed mathematical model of calculation of saturated vapor pressure of the metal above the amalgam, dependences of mass fractions of the components in the discharge volume on design parameters and thermophysical characteristics of the lamp are obtained.

  10. Alkali metal ion binding to glutamine and glutamine derivatives investigated by infrared action spectroscopy and theory

    NARCIS (Netherlands)

    Bush, M. F.; Oomens, J.; Saykally, R. J.; Williams, E. R.

    2008-01-01

    The gas-phase structures of alkali-metal cationized glutamine are investigated by using both infrared multiple photon dissociation (TRMPD) action spectroscopy, utilizing light generated by a free electron laser, and theory. The IRMPD spectra contain many similarities that are most consistent with gl

  11. Modified PVA-CA blend ultrafiltration membrane by alkali metal chloride

    Institute of Scientific and Technical Information of China (English)

    张启修; 邱运仁

    2003-01-01

    The modified PVA-CA blend ultrafiltration membranes were prepared by phase inversion from the casting solutions consisting of polyvinyl alcohol(PVA), cellulose acetate(CA), acetic acid, alkali metal chloride and water. The effects of different concentration of alkali metal chloride on the properties of membranes were investigated. The results show that when the mass fraction of the salt in the casting solution is not greater than 1%, the property of rejection of the alkali metal salt modified ultrafiltration PVA-CA blend membrane has little change compared with that of the unmodified PVA-CA blend membrane, but the permeation flux is much greater than that of the unmodified membrane under the same operation condition. When the mass fraction of the salt is greater than 1.5%, the permeate flux increases much greater than that of the unmodified membrane, but the property of rejection of the modified ultrafiltration membrane decreases greatly. The results also show that the contact angle of the salt modified PVA-CA blend UF membrane decreases but the swelling in water increases with the increment of the mass fraction of alkali metal salts. Furthermore, the NaCl modified PVA-CA blend membrane has a slightly lower swelling and a little smaller contact angle of water than the KCl modified PVA-CA blend membrane does when the mass fraction of salts is the same.

  12. Unidirectional thermal expansion in KZnB3O6: role of alkali metals.

    Science.gov (United States)

    Lou, Yanfang; Li, Dandan; Li, Zhilin; Zhang, Han; Jin, Shifeng; Chen, Xiaolong

    2015-12-14

    The driving force of the unidirectional thermal expansion in KZnB3O6 has been studied experimentally and theoretically. Our results show that the low-energy vibrational modes of alkali metals play a crucial role in this unusual thermal behavior. PMID:26515521

  13. Interactions of alkali metals and electrolyte with cathode carbons

    Energy Technology Data Exchange (ETDEWEB)

    Naas, Tyke

    1997-12-31

    The Hall-Heroult process for electrolytic reduction of alumina has been the only commercial process for production of primary aluminium. The process runs at high temperature and it is important to minimize the energy consumption. To save energy it is desirable to reduce the operating temperature. This can be achieved by adding suitable additives such as LiF or KF to the cryolitic electrolyte. This may conflict with the objective of extending the lifetime of the cathode linings of the cell as much as possible. The thesis investigates this possibility and the nature of the interactions involved. It supports the hypothesis that LiF-additions to the Hall-Heroult cell electrolyte is beneficial to the carbon cathode performance because the diminished sodium activity reduces the sodium induced stresses during the initial period of electrolysis. The use of KF as an additive is more dangerous, but the results indicate that additions up to 5% KF may be tolerated in acidic melts with semigraphitic or graphitic cathodes with little risk of cathode problems. 153 refs., 94 figs., 30 tabs.

  14. Near-threshold photodetachment of heavy alkali-metal anions

    International Nuclear Information System (INIS)

    We calculate near-threshold photodetachment cross sections for Rb-, Cs-, and Fr- using the Pauli equation method with a model potential describing the effective electron-atom interaction. Parameters of the model potential are fitted to reproduce ab initio scattering phase shifts obtained from Dirac R-matrix calculations. Special care is taken to formulate the boundary conditions near the atomic nucleus for solving the Pauli equation, based on the analytic solution of the Dirac equation for a Coulomb potential. We find a 3P1o resonance contribution to the photodetachment cross section of Rb-, Cs-, and Fr- ions. Our calculated total photodetachment cross sections for Cs agree with experiments after tuning the resonance position by 2.4 meV. For Rb- and Fr- the resonance contribution is much smaller than for Cs. We therefore also provide angle-differential cross sections and asymmetry parameters which are much more sensitive to the resonant contribution than total cross sections

  15. LIGAND AND ALKALI-METAL CATION CONTROL ON THE MOLECULAR COMPLEXITY OF ANIONIC CHROMIUM(II) ARYLOXIDES - PREPARATION AND CRYSTAL-STRUCTURE OF DIMERIC (PHO)10CR2LI6(THF)6 AND (2,6-ME2C6H3O)6CR2LI2(THF)4 AND TRIMERIC (GUO)14CR3NA9CL [GUO = (ORTHO-CH3O)C6H4O] WITH AN ENCAPSULATED CHLORIDE-ION

    NARCIS (Netherlands)

    EDEMA, JJH; MEETSMA, A; GAMBAROTTA, S; KHAN, SI; SMEETS, WJJ; SPEK, AL

    1991-01-01

    Two new anionic, dimeric chromium(II) alkoxides, (PhO)10Cr2Li6(THF)6 (3) and (2,6-Me2C6H3O)6Cr2Li2(THF)4 (4), have been prepared and characterized by X-ray structure determination. The two complexes possess similar Cr2(OR)2 cores with a fairly long Cr-Cr distance [Cr...Cr' = 3.149 (2) and 3.091 (1)

  16. Energetics of a Li Atom adsorbed on B/N doped graphene with monovacancy

    Science.gov (United States)

    Rani, Babita; Jindal, V. K.; Dharamvir, Keya

    2016-08-01

    We use density functional theory (DFT) to study the adsorption properties and diffusion of Li atom across B/N-pyridinic graphene. Regardless of the dopant type, B atoms of B-pyridinic graphene lose electron density. On the other hand, N atoms (p-type dopants) have tendency to gain electron density in N-pyridinic graphene. Higher chemical reactivity and electronic conductivity of B/N-pyridinic graphene are responsible for stronger binding of Li with the substrates as compared to pristine graphene. The binding energy of Li with B/N-pyridinic graphene exceeds the cohesive energy of bulk Li, making it energetically unfavourable for Li to form clusters on these substrates. Li atom gets better adsorbed on N-pyridinic graphene due to an additional p-p hybridization of the orbitals while Li on B-pyridinic prefers the ionic bonding. Also, significant distortion of N-pyridinic graphene upon Li adsorption is a consequence of the change in bonding mechanism between Li atom and the substrate. Our results show that bonding character and hence binding energies between Li and graphene can be tuned with the help of B/N doping of monovacancy defects. Further, the sites for most stable adsorption are different for the two types of doped and defective graphene, leading to greater Li uptake capacity of B-pyridinic graphene near the defect. In addition, B-pyridinic graphene offering lower diffusion barrier, ensures better Li kinetics. Thus, B-pyridinic graphene presents itself as a better anode material for LIBs as compared to N-pyridinic graphene.

  17. FP-APW+lo calculations of the electronic and optical properties of alkali metal sulfides under pressure

    International Nuclear Information System (INIS)

    The electronic and optical properties of M2S (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure have been calculated, using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism (EV-GGA) is applied so as to optimize the corresponding potential for band structure calculations. The calculated equilibrium lattices and bulk moduli are in good agreement with the available data. Band structure, density of states, electron charge density and pressure coefficients of energy gaps are given. Results obtained for band structure using EV-GGA are larger than those with LDA and GGA. It is found that the spin-orbit coupling lifts the triple degeneracy at the Γ point and the double degeneracy at the X point. The analysis of the electron charge density shows that the M-S bonds have a significant ionic character. The complex dielectric functions ε2(ω) for alkali metal sulfides were calculated for radiation up to 30 eV and the assignment of the critical points to the band structure energy differences at various points of the Brillouin zone was made. The pressure and volume dependence of the static dielectric constant and the refractive index are calculated.

  18. Computer Simulation of Ordering and Atom Clustering in Aging Binary Al-Li Alloy

    Institute of Scientific and Technical Information of China (English)

    LI Xiao-ling; CHEN Zheng; WANG Yong-xin; HU Ming-juan

    2004-01-01

    Ordering and atom clustering in aging binary Al-Li alloy has been investigated by computer simulation through calculating the long range order (lro.) parameter and composition deviation order parameter from single-site occupation probabilities of Li atom. The results show that when the alloy lies in metastable region in the phase diagram ordering and atom clustering occur simultaneously. As the composition of the alloy increases ordering occurs earlier than atom clustering gradually. When the alloy lies in instable region atom clustering takes place after the congruent ordering completes. It has also been found that the incubation period of the phase transformation is shortened as the composition increases.

  19. Ternary alkali-metal and transition metal or metalloid acetylides as alkali-metal intercalation electrodes for batteries

    Energy Technology Data Exchange (ETDEWEB)

    Nemeth, Karoly; Srajer, George; Harkay, Katherine C; Terdik, Joseph Z

    2015-02-10

    Novel intercalation electrode materials including ternary acetylides of chemical formula: A.sub.nMC.sub.2 where A is alkali or alkaline-earth element; M is transition metal or metalloid element; C.sub.2 is reference to the acetylide ion; n is an integer that is 0, 1, 2, 3 or 4 when A is alkali element and 0, 1, or 2 when A is alkaline-earth element. The alkali elements are Lithium (Li), Sodium (Na), Potassium (K), Rubidium (Rb), Cesium (Cs) and Francium (Fr). The alkaline-earth elements are Berilium (Be), Magnesium (Mg), Calcium (Ca), Strontium (Sr), Barium (Ba), and Radium (Ra). M is a transition metal that is any element in groups 3 through 12 inclusive on the Periodic Table of Elements (elements 21 (Sc) to element 30 (Zn)). In another exemplary embodiment, M is a metalloid element.

  20. 气相中碱金属离子与丝氨酸、亮氨酸和赖氨酸五肽复合物的裂解反应%Fragmentation Reactions of Complexes of Alkali Metal Ions with Pentaserine, Pentaleucine and Pentalysine in Gas Phase

    Institute of Scientific and Technical Information of China (English)

    魏王慧; 王青; 储艳秋; 汪日志; 丁传凡

    2014-01-01

    为了探索金属离子对含有不同侧链的多肽气相解离的影响,采用质谱法研究了碱金属离子Li+, Na+, K+, Rb+和Cs+分别与丝氨酸、亮氨酸和赖氨酸五肽(分别简写为S5, L5和K5)形成的复合物的裂解反应.质谱定性结果表明,5种碱金属离子均可以在气相中与丝氨酸、亮氨酸和赖氨酸五肽形成配合比为1:1和2:1的非共价复合物;竞争反应结果表明,随着碱金属离子半径的增加,它们与3种五肽的结合能力逐渐减弱.质谱定量结果表明, K+与丝氨酸、亮氨酸和赖氨酸五肽复合物的结合常数分别为8.94×104,2.83×104和2.50×103 L/mol,表明K+与五肽复合物的结合强度按照丝氨酸、亮氨酸和赖氨酸的顺序依次减小.含不同侧链碱金属离子-五肽复合物的碰撞诱导解离结果表明,复合物的碎裂主要发生在骨架上,丝氨酸五肽复合物最易碎裂,亮氨酸五肽复合物其次,赖氨酸五肽复合物则较难碎裂,且3种复合物的侧链断裂情况也呈现明显差异.此外,研究了Na+与亮氨酸五肽复合物所产生的碎片离子,分析了不同离子之间的来源关系,并以Dunbar的复合物理论模型为依据,推测在碎裂过程中,碱金属离子可能向五肽的碳端或氮端偏移.质谱碎片分析结果表明,在2:1的非共价复合物中,第一个碱金属离子与五肽上4个酰胺键的羰基结合,第二个碱金属离子与五肽的羧基氧原子结合.%For exploring the effects of alkali metal ions on the dissociations of peptides with different side chains in the gas phase, the complexes of Li+, Na+, K+, Rb+ and Cs+ with pentapeptides, Ser-Ser-Ser-Ser-Ser( S5 ) , Leu-Leu-Leu-Leu-Leu ( L5 ) and Lys-Lys-Lys-Lys-Lys ( K5 ) , were chosen to investigate the frag-mentation reaction pathways by mass spectrometry. The experimental results indicated that alkali metal ions and S5, L5, K5 can form 1:1 and 2:1 non-covalent complexes in the gas phase, and the binding

  1. X-ray Compton scattering experiments for fluid alkali metals at high temperatures and pressures

    Energy Technology Data Exchange (ETDEWEB)

    Matsuda, K., E-mail: kazuhiro-matsuda@scphys.kyoto-u.ac.jp; Fukumaru, T.; Kimura, K.; Yao, M. [Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Tamura, K. [Graduate School of Engineering, Kyoto University, Kyoto 606-8502 (Japan); Katoh, M. [A.L.M.T. Corp., Iwasekoshi-Machi 2, Toyama 931-8543 (Japan); Kajihara, Y.; Inui, M. [Graduate School of Integrated Arts and Sciences, Hiroshima University, Higashi-Hiroshima 739-8521 (Japan); Itou, M.; Sakurai, Y. [Japan Synchrotron Radiation Research Institute, SPring-8, 1-1-1 Kouto, Sayo, Hyogo 679-5198 (Japan)

    2015-08-17

    We have developed a high-pressure vessel and a cell for x-ray Compton scattering measurements of fluid alkali metals. Measurements have been successfully carried out for alkali metal rubidium at elevated temperatures and pressures using synchrotron radiation at SPring-8. The width of Compton profiles (CPs) of fluid rubidium becomes narrow with decreasing fluid density, which indicates that the CPs sensitively detect the effect of reduction in the valence electron density. At the request of all authors of the paper, and with the agreement of the Proceedings Editor, an updated version of this article was published on 10 September 2015. The original article supplied to AIP Publishing was not the final version and contained PDF conversion errors in Formulas (1) and (2). The errors have been corrected in the updated and re-published article.

  2. Enrichment of hydrogen isotopes while decomposition of alkali metal amalgams (Preprint No. CA-11)

    International Nuclear Information System (INIS)

    Sodium amalgam was prepared by electrolyzing caustic soda solution in a cell with flowing mercury as cathode. On decomposition of amalgam with aqueous sodium hydroxide solution in a denuder column packed with graphite pieces, the resultant hydrogen gas was depleted in deuterium. The alkali solution was enriched in deuterium content. The separation of the isotopes of some amalgam forming metals while decomposition of the amalgam of these metals with water has already been described. The separation is due to differential reaction rates of alkali metal amalgams with water containing light and heavy isotopes of hydrogen. However in the present investigation, the separation factor obtained is considerably higher than earlier reported due to possible chemical exchange between resultant hydrogen and the alkali metal hydroxide in presence of graphite surface and/or exchange of water with nascent hydrogen catalysed by OH- ions. (author). 18 refs., 3 tabs., 1 fig

  3. Alkali Metal Carbenoids: A Case of Higher Stability of the Heavier Congeners.

    Science.gov (United States)

    Molitor, Sebastian; Gessner, Viktoria H

    2016-06-27

    As a result of the increased polarity of the metal-carbon bond when going down the group of the periodic table, the heavier alkali metal organyl compounds are generally more reactive and less stable than their lithium congeners. We now report a reverse trend for alkali metal carbenoids. Simple substitution of lithium by the heavier metals (Na, K) results in a significant stabilization of these usually highly reactive compounds. This allows their isolation and handling at room temperature and the first structure elucidation of sodium and potassium carbenoids. The control of stability was used to control reactivity and selectivity. Hence, the Na and K carbenoids act as selective carbene-transfer reagents, whereas the more labile lithium systems give rise to product mixtures. Additional fine tuning of the M-C interaction by means of crown ether addition further allows for control of the stability and reactivity. PMID:27100278

  4. Equation of state for thermodynamic properties of pure and mixtures liquid alkali metals

    Energy Technology Data Exchange (ETDEWEB)

    Mousazadeh, M.H., E-mail: mmousazadeh@aeoi.org.ir [Department of Chemistry, Nuclear Science Research School, Nuclear Science and Technology Research Institute (NSTRI), End of North-Karegar Str., 11365-3486 Tehran (Iran, Islamic Republic of); Faramarzi, E. [Department of Physical Chemistry, School of Chemistry, University of Tehran, Tehran (Iran, Islamic Republic of); Maleki, Z. [Department of Chemistry, Nuclear Science Research School, Nuclear Science and Technology Research Institute (NSTRI), End of North-Karegar Str., 11365-3486 Tehran (Iran, Islamic Republic of)

    2010-11-20

    We developed an equation of state based on statistical-mechanical perturbation theory for pure and mixtures alkali metals. Thermodynamic properties were calculated by the equation of state, based on the perturbed-chain statistical associating fluid theory (PC-SAFT). The model uses two parameters for a monatomic system, segment size, {sigma}, and segment energy, {epsilon}. In this work, we calculate the saturation and compressed liquid density, heat capacity at constant pressure and constant volume, isobaric expansion coefficient, for which accurate experimental data exist in the literatures. Results on the density of binary and ternary alkali metal alloys of Cs-K, Na-K, Na-K-Cs, at temperatures from the freezing point up to several hundred degrees above the boiling point are presented. The calculated results are in good agreement with experimental data.

  5. An Aqueous Redox Flow Battery Based on Neutral Alkali Metal Ferri/ferrocyanide and Polysulfide Electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Wei, Xiaoliang; Xia, Gordon; Kirby, Brent W.; Thomsen, Edwin C.; Li, Bin; Nie, Zimin; Graff, Gordon L.; Liu, Jun; Sprenkle, Vincent L.; Wang, Wei

    2015-11-13

    Aiming to explore low-cost redox flow battery systems, a novel iron-polysulfide (Fe/S) flow battery has been demonstrated in a laboratory cell. This system employs alkali metal ferri/ferrocyanide and alkali metal polysulfides as the redox electrolytes. When proper electrodes, such as pretreated graphite felts, are used, 78% energy efficiency and 99% columbic efficiency are achieved. The remarkable advantages of this system over current state-of-the-art redox flow batteries include: 1) less corrosive and relatively environmentally benign redox solutions used; 2) excellent energy and utilization efficiencies; 3) low cost for redox electrolytes and cell components. These attributes can lead to significantly reduced capital cost and make the Fe/S flow battery system a promising low-cost energy storage technology. The major drawbacks of the present cell design are relatively low power density and possible sulfur species crossover. Further work is underway to address these concerns.

  6. The 3-Dimensional q-Deformed Harmonic Oscillator and Magic Numbers of Alkali Metal Clusters

    CERN Document Server

    Bonatsos, Dennis; Raychev, P P; Roussev, R P; Terziev, P A; Bonatsos, Dennis

    1999-01-01

    Magic numbers predicted by a 3-dimensional q-deformed harmonic oscillator with Uq(3) > SOq(3) symmetry are compared to experimental data for alkali metal clusters, as well as to theoretical predictions of jellium models, Woods--Saxon and wine bottle potentials, and to the classification scheme using the 3n+l pseudo quantum number. The 3-dimensional q-deformed harmonic oscillator correctly predicts all experimentally observed magic numbers up to 1500 (which is the expected limit of validity for theories based on the filling of electronic shells), thus indicating that Uq(3), which is a nonlinear extension of the U(3) symmetry of the spherical (3-dimensional isotropic) harmonic oscillator, is a good candidate for being the symmetry of systems of alkali metal clusters.

  7. Lattice-gas model for alkali-metal fullerides: face-centered-cubic structure

    OpenAIRE

    Udvardi, Laszlo; Szabo, Gyorgy

    1995-01-01

    A lattice-gas model is suggested for describing the ordering phenomena in alkali-metal fullerides of face-centered-cubic structure assuming the electric charge of alkali ions residing in either octahedral or tetrahedral interstitial sites is completely screened by the first-neighbor C_60 molecules. This approximation allows us to derive an effective ion-ion interaction. The van der Waals interaction between the ion and C_60 molecule is characterized by introducing an additional energy at the ...

  8. Electrohydrodynamic emission of positive and negative ions from alkali-metal halide melts

    International Nuclear Information System (INIS)

    The characteristics of electrohydrodynamic (EHD) emission of positive and negative ions from melts of alkali-metal metals are presented. The angular current density is 3-4 μA/sr with emission currents of 0.1-0.5 μA. The salt EHD sources which have been developed yield stable currents of K+, Rb+, Cs+, F-, Cl-, and I- ions for several tens of hours. 10 refs., 4 figs., 1 tab

  9. Synthesis and Characterization of Novel Ternary and Quaternary Alkali Metal Thiophosphates

    KAUST Repository

    Alahmary, Fatimah S.

    2014-05-01

    The ongoing development of nonlinear optical (NLO) crystals such as coherent mid-IR sources focuses on various classes of materials such as ternary and quaternary metal chalcophosphates. In case of thiophosphates, the connection between PS4-tetrahedral building blocks and metals gives rise to a broad structural variety where approximately one third of all known ternary (A/P/S) and quaternary (A/M/P/S) (A = alkali metal, M = metal) structures are acentric and potential nonlinear optical materials. The molten alkali metal polychalcophosphate fluxes are a well-established method for the synthesis of new ternary and quaternary thiophosphate and selenophosphate compounds. It has been a wide field of study and investigation through the last two decades. Here, the flux method is used for the synthesis of new quaternary phases containing Rb, Ag, P and S. Four new alkali metal thiophosphates, Rb4P2S10, RbAg5(PS4), Rb2AgPS4 and Rb3Ag9(PS4)4, have been synthesized successfully from high purity elements and binary starting materials. The new compounds were characterized by single crystal and powder X-ray diffraction, scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), ultraviolet-visible (UV-VIS), Raman spectroscopy, thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). These compounds show interesting structural variety and physical properties. The crystal structures feature 3D anionic framework built up of PS4 tetrahedral units and charge balanced by Ag and alkali metal cations. All prepared compounds are semiconductors with band gap between 2.3 eV to 2.6 eV and most of them are thermally stable up to 600ºC.

  10. A simple alkali-metal and noble gas ion source for SIMS equipments with mass separation of the primary ions

    International Nuclear Information System (INIS)

    An alkali-metal ion source working without a store of alkali-metals is described. The alkali-metal ions are produced by evaporation of alkali salts and ionization in a low-voltage arc discharge stabilized with a noble gas plasma or in the case of small alkali-metal ion currents on the base of the well known thermic ionization at a hot tungsten wire. The source is very simple in construction and produces a stable ion current of 0.3 μA for more than 100 h. It is possible to change the ion species in a short time. This source is applicable to all SIMS equipments using mass separation for primary ions. (author)

  11. Uranium Metalla-Allenes with Carbene Imido R2 C=U(IV) =NR' Units (R=Ph2 PNSiMe3 ; R'=CPh3 ): Alkali-Metal-Mediated Push-Pull Effects with an Amido Auxiliary.

    Science.gov (United States)

    Lu, Erli; Tuna, Floriana; Lewis, William; Kaltsoyannis, Nikolas; Liddle, Stephen T

    2016-08-01

    We report uranium(IV)-carbene-imido-amide metalla-allene complexes [U(BIPM(TMS) )(NCPh3 )(NHCPh3 )(M)] (BIPM(TMS) =C(PPh2 NSiMe3 )2 ; M=Li or K) that can be described as R2 C=U=NR' push-pull metalla-allene units, as organometallic counterparts of the well-known push-pull organic allenes. The solid-state structures reveal that the R2 C=U=NR' units adopt highly unusual cis-arrangements, which are also reproduced by gas-phase theoretical studies conducted without the alkali metals to remove their potential structure-directing roles. Computational studies confirm the double-bond nature of the U=NR' and U=CR2 interactions, the latter increasingly attenuated by potassium then lithium when compared to the hypothetical alkali-metal-free anion. Combined experimental and theoretical data show that the push-pull effect induced by the alkali metal cations and amide auxiliary gives a fundamental and tunable structural influence over the C=U(IV) =N units. PMID:27403746

  12. Alkali metal non-stoichiometric effects in (K{sub 0.5}Na{sub 0.5})NbO{sub 3} based piezoelectric ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Lee, S. C.; Yeo, H. G.; Cho, J. H.; Sung, Y. S.; Kim, M. H.; Song, T. K.; Kim, S. S. [Changwon National University, Changwon (Korea, Republic of); Choi, B. C. [Pukyung National University, Busan (Korea, Republic of); Choi, K. S. [Sunchon National University, Sunchon, Chonnam (Korea, Republic of)

    2010-01-15

    Alkali-metal-excess lead-free 0.93(K{sub 0.5}Na{sub 0.5}){sub (1+x)}NbO{sub 3}-0.07LiNbO{sub 3} (KNNL) piezoelectric ceramics were prepared by using a solid state reaction. The contents of both K and Na were simultaneously controlled to 4 mol% excess. From X-ray diffraction and temperature-dependent dielectric constant measurements, a polymorphic phase transition (PPT) between the tetragonal and orthorhombic phases was observed by changing the stoichiometry of x. With increasing (K+Na) content, the PPT temperature increased, but the Curie temperature decreased. The highest piezoelectric constant was 189 pC/N for x = 0.01, where the PPT temperature was around room temperature.

  13. Partial Oxidation of Butane to Syngas over Nickel SupportedCatalysts Modified by Alkali Metal Oxide and Rare-Earth Metal Oxide

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The partial oxidation of butane (POB) to syngas over nickel supported catalysts was first investigated with a flow-reactor, TG and UVRRS. The NiO/g-Al2O3 is the most suitable for the POB among NiO/g-Al2O3, NiO/MgO and NiO/SiO2. And the reaction performance of the NiO/g-Al2O3 shows little difference from those of the nickel supported catalysts modified by alkali metal oxide and rare-earth metal oxide. However, modification with Li2O and La2O3 can suppress carbon-deposition of the NiO/g-Al2O3, which contains graphite-like species during the POB reaction.

  14. Alkali metal ion induced cube shaped mesoporous hematite particles for improved magnetic properties and efficient degradation of water pollutants.

    Science.gov (United States)

    Roy, Mouni; Naskar, Milan Kanti

    2016-07-27

    Mesoporous cube shaped hematite (α-Fe2O3) particles were prepared using FeCl3 as an Fe(3+) precursor and 1-butyl-3-methylimidazolium bromide (ionic liquid) as a soft template in the presence of different alkali metal (lithium, sodium and potassium) acetates, under hydrothermal conditions at 150 °C/4 h followed by calcination at 350 °C. The formation of the α-Fe2O3 phase in the synthesized samples was confirmed by XRD, FTIR and Raman spectroscopy. Unlike K(+) ions, intercalation of Li(+) and Na(+) ions occurred in α-Fe2O3 crystal layers as evidenced by XRD and Raman spectroscopy. Electron microscopy (FESEM and TEM) images showed the formation of cube-like particles of different sizes in the presence of Li(+), Na(+) and K(+) ions. The mesoporosity of the products was confirmed by N2 adsorption-desorption studies, while their optical properties were analyzed by UV-DRS. Na(+) ion intercalated α-Fe2O3 microcubes showed improved coercivity (5.7 kOe) due to increased strain in crystals, and shape and magnetocrystalline anisotropy. Temperature dependent magnetization of the samples confirmed the existence of Morin temperature in the range of 199-260 K. Catalytic degradation of methylene blue (MB), a toxic water pollutant, was studied using the synthesized products via a heterogeneous photo-Fenton process. The degradation products were traced by electrospray ionization-mass spectrometry (ESI-MS). The α-Fe2O3 microcubes obtained in the presence of Na(+) ions exhibited a more efficient degradation of MB to non-toxic open chain products. PMID:27406648

  15. On the nuclear $(n;t)-$reaction in the three-electron ${}^{6}$Li atom

    CERN Document Server

    Frolov, Alexei M

    2012-01-01

    The nuclear $(n;t)-$reaction of the three-electron ${}^{6}$Li atom with thermal/slow neutrons is considered. An effective method has been developed for determining the probabilities of formation of various atoms and ions in different bound states. We discuss a number of fundamental questions directly related to numerical computations of the final state atomic probabilities. A few appropriate variational expansions for atomic wave functions of the incident lithium atom and final helium atom and/or tritium negatively charged ion are discussed. It appears that the final ${}^4$He atom arising during the nuclear $(n,{}^{6}$Li; ${}^4$He$,t)$-reaction in the three-electron Li atom can also be created in its triplet states. The formation of the quasi-stable three-electron $e^{-}_3$ during the nuclear $(n; t)-$reaction at the Li atom is briefly discussed. Bremsstrahlung emitted by atomic electrons accelerated by the rapidly moving fragments from this reaction is analyzed. The frequency spectrum of the emitted radiatio...

  16. Some properties of atomic beam produced by laser induced ablation of Li target

    International Nuclear Information System (INIS)

    Pulsed atomic beams produced in vacuum by laser induced ablation from a lithium target are analyzed by laser induced fluorescence (LIF). The 1-mixing processes induced in the n = 9, 10 Li Rydberg states by collisions with CO2 molecules illustrate the application of the method. Resolution is limited by the 1 mm diameter of the probe laser beam. Combining LIF and absorption measurements gives nLi as a function of time at various distances from the target surface. The investigation of the Li-C02 1-mixing process in a heat pipe oven proved impossible due to the high reactivity of Li with C02. This problem was solved by renewing the Li atoms at each laser shot. Values obtained for n = 9, n = 10 are k = 17 x 10-8 and 15 x 10-8 cc/sec, respectively

  17. Structures of Li-Doped Alkali Clusters are Dictated by AO-Hybridization

    CERN Document Server

    Alexandrova, Anastassia N

    2012-01-01

    Hybridization of atomic orbitals is a widely appreciated phenomenon whose impact on the structure and properties of, for example, organic molecules is well-established. Here, we demonstrate that hybridization also dramatically impacts the shapes of small alkali metal clusters. The seemingly similar and valence-iso-electronic LiNa4- and LiK4- clusters adopt very different global minimum structures: LiNa4- is a planar C2v (1A1) species distorted from the perfect pentagon due to the pseudo Jahn-Teller effect, and LiK4- is a planar square D4h (1A1g) species with Li being in the centre. This effect is rooted in the different degrees of the 2s-2p hybridization in Li in response to binding to Na versus K. Li inside the Na cluster exhibits a strong 2s-2p mixing, to achieve stronger covalent bonding. In contrast, Li inside of the K cluster does not show any hybridization, and the LiK4- cluster is reminiscent of an ionic salt. These differences are tied to the relative electronegativities of Li, Na, and K, and overlap ...

  18. Low temperature diffusion of Li atoms into Si nanoparticles and surfaces

    Science.gov (United States)

    Nienhaus, Hermann; Karacuban, Hatice; Krix, David; Becker, Felix; Hagemann, Ulrich; Steeger, Doris; Bywalez, Robert; Schulz, Christof; Wiggers, Hartmut

    2013-07-01

    The diffusion of Li atoms deposited on hydrogen-passivated Si(001) surfaces, chemically oxidized Si(001) surfaces, Si nanoparticle films, and thick SiO2 layers is investigated with electron-beam induced Auger electron spectroscopy. The nanoparticles exhibit an average diameter of 24 nm. The Li metal film is evaporated at a sample temperature below 120 K. The reappearance of the Si substrate Auger signal as a function of time and temperature can be measured to study the Li diffusion into the bulk material. Values for the diffusion barrier of 0.5 eV for H:Si(001) and 0.3 eV for the ox-Si(001) and Si nanoparticle films are obtained. The diffusion of the Li atoms results in the disruption of the crystalline Si surfaces observed with atomic force microscopy. Contrasting to that, the Si nanoparticle films show less disruption by Li diffusion due to filling of the porous films detected with cross section electron microscopy. Silicon dioxide acts as a diffusion barrier for temperatures up to 300 K. However, the electron beam induces a reaction between Li and SiO2, leading to LiOx and elemental Si floating on the surface.

  19. Van der Waals coefficients for alkali metal clusters and their size dependence

    Indian Academy of Sciences (India)

    Arup Banerjee; Manoj K Harbola

    2006-02-01

    In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waals coefficients 6 and 8 of alkali metal clusters of various sizes including very large clusters. Such calculations become computationally very demanding in the orbital-based Kohn-Sham formalism, but are quite simple in the hydrodynamic approach. We show that for interactions between the clusters of the same sizes, 6 and 8 scale as the sixth and the eighth power of the cluster radius, respectively, and approach their classically predicted values for the large size clusters.

  20. Behavior of Alkali Metals and Ash in a Low-Temperature Circulating Fluidized Bed (LTCFB) Gasifier

    DEFF Research Database (Denmark)

    Narayan, Vikas; Jensen, Peter Arendt; Henriksen, Ulrik Birk;

    2016-01-01

    , the low reactor temperature ensures that high-alkali biomass fuels canbe used without risk of bed defluidization. This paper presents the first investigation of the fate of alkali metals and ash in lowtemperaturegasifiers. Measurements on bed material and product gas dust samples were made on a 100 k......A low-temperature circulating fluidized bed system (LTCFB) gasifier allows for pyrolysis and gasification to occurat low temperatures, thereby improving the retention of alkali and other inorganic elements within the system and minimizingthe amount of ash species in the product gas. In addition...

  1. Half metallic ferromagnetism in alkali metal nitrides MN (M = Rb, Cs): A first principles study

    Energy Technology Data Exchange (ETDEWEB)

    Murugan, A., E-mail: rrpalanichamy@gmail.com; Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com; Santhosh, M., E-mail: rrpalanichamy@gmail.com; Sudhapriyanga, G., E-mail: rrpalanichamy@gmail.com [Department of Physics, N.M.S.S.V.N College, Madurai, Tamilnadu-625019 (India); Kanagaprabha, S. [Department of Physics, Kamaraj College, Tuticorin, Tamil Nadu-628003 (India)

    2014-04-24

    The structural, electronic and elastic properties of two alkali metal nitrides (MN: M= Rb, Cs) are investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At ambient pressure the two nitrides are stable in ferromagnetic state with CsCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that these materials are half metallic in nature. A pressure-induced structural phase transition from CsCl to ZB phase is observed in RbN and CsN.

  2. Characteristic thermoluminescence of gamma-irradiated alumina ceramics doped with some alkali metals

    Science.gov (United States)

    Henaish, B. A.; El-Agrami, A. M.; Abdel-Fattah, W. I.; Osiris, W. G.

    1994-07-01

    Thermoluminescence properties of pure Al2O3-ceramic discs doped with some oxides of alkali metals and B were investigated. Two groups of samples were studied: one with a low concentration of B and alkali oxides and the other with higher concentration. The first group shows a relatively higher stability and better reproducibility for γ-radiation and neutron-induced TL, which could be utilized in mixed radiation field dosimetry. The main disadvantage of these TL-materials is the relatively high rate of signal fading. A simple course of post irradiation heat annealing is proposed to overcome this drawback.

  3. Intercalation of heavy alkali metals (K, Rb and Cs) in the bundles of single wall nanotubes

    Science.gov (United States)

    Duclaux, L.; Méténier, K.; Lauginie, P.; Salvetat, J. P.; Bonnamy, S.; Beguin, F.

    2000-11-01

    The electric-arc discharge carbon deposits (collaret) containing Single Wall Carbon Nanotubes (SWNTs) were heat treated at 1600 °C during 2 days under N2 flow in order to eliminate the Ni catalyst by sublimation, without modifications of the SWNTs ropes. Sorting this deposit by gravity enabled to obtain in the coarsest particles higher amount of SWNTs ropes than in other particle sizes. The coarser particles of the carbon deposits were reacted with the alkali metals vapor giving intercalated samples with a MC8 composition. The intercalation led to an expansion of the 2D lattice of the SWNTs so that the alkali metals were intercalated in between the tubes within the bundles. Disordered lattices were observed after intercalation of Rb and Cs. The simulations of the X-ray diffractograms of SWNTs reacted with K, gave the best fit for three K ions occupying the inter-tubes triangular cavities. The investigations by EPR, and 13C NMR, showed that doped carbon deposits are metallic.

  4. Understanding the insulating nature of alkali-metal/Si(111):B interfaces.

    Science.gov (United States)

    Fagot-Revurat, Y; Tournier-Colletta, C; Chaput, L; Tejeda, A; Cardenas, L; Kierren, B; Malterre, D; Le Fèvre, P; Bertran, F; Taleb-Ibrahimi, A

    2013-03-01

    We have recently revisited the phase diagram of alkali-metal/Si(111):B semiconducting interfaces previously suggested as the possible realization of a Mott-Hubbard insulator on a triangular lattice. The insulating character of the 2√[3] × 2√[3]R30 surface reconstruction observed at the saturation coverage, i.e. 0.5 ML, has been shown to find its origin in a giant alkali-metal-induced vertical distortion. Low energy electron diffraction, photoemission spectroscopy and scanning tunneling microscopy and spectroscopy experiments coupled with linear augmented plane-wave density functional theory calculations allow a full understanding of the k-resolved band structure, explaining both the inhomogeneous charge transfers into an Si-B hybridized surface state and the opening of a band gap larger than 1 eV. Moreover, √[3] × √[3]R30, 3 × 3 and 2√[3] × 2√[3]R30 surface reconstructions observed as a function of coverage may reveal a filling-controlled transition from a half-filled correlated magnetic material to a strongly distorted band insulator at saturation. PMID:23400003

  5. 3718-F Alkali Metal Treatment and Storage Facility Closure Plan. Revision 1

    Energy Technology Data Exchange (ETDEWEB)

    None

    1992-11-01

    The Hanford Site, located northwest of the city of Richland, Washington, houses reactors, chemical-separation systems, and related facilities used for the production of special nuclear materials, as well as for activities associated with nuclear energy development. The 300 Area of the Hanford Site contains reactor fuel manufacturing facilities and several research and development laboratories. The 3718-F Alkali Metal Treatment and Storage Facility (3718-F Facility), located in the 300 Area, was used to store and treat alkali metal wastes. Therefore, it is subject to the regulatory requirements for the storage and treatment of dangerous wastes. Closure will be conducted pursuant to the requirements of the Washington Administrative Code (WAC) 173-303-610 (Ecology 1989) and 40 CFR 270.1. Closure also will satisfy the thermal treatment facility closure requirements of 40 CFR 265.381. This closure plan presents a description of the 3718-F Facility, the history of wastes managed, and the approach that will be followed to close the facility. Only hazardous constituents derived from 3718-F Facility operations will be addressed.

  6. Effect of particle size on thermal decomposition of alkali metal picrates

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Rui; Zhang, Tonglai, E-mail: ztlbit@bit.edu.cn; Yang, Li; Zhou, Zunning

    2014-05-01

    Graphical abstract: The smaller-sized picrate has greater gas emission than do its larger counterpart. The small size effect reduces the thermal decomposition activation energy, accelerates the reaction rate, and promotes the reaction activity. - Highlights: • Picrates were prepared into three micron sizes by microemulsion synthesis. • Thermal decomposition kinetics and thermodynamics were studied by DPTA and DSC. • Smaller-sized picrate has higher activity and faster reaction rate. • Particle size effect on thermal decomposition kinetics and thermodynamics was revealed. - Abstract: Three alkali metal picrates, KPA, RbPA and CsPA, were prepared into three micron sizes by microemulsion synthesis, and their thermal decomposition behaviors were investigated by DPTA at different temperatures and by DSC at different heating rates. The smaller-sized picrate has greater gas emission and smaller kinetic and thermodynamic parameters than do its larger counterpart. It can be attributed to the decreasing particle size which leads to the high surface energy, the fast mass and heat transfer, and the increasing active sites on the reaction interface. The small size effect and surface effect cause the autocatalysis which reduces the activation energy and promotes the reaction activity. The particle size does not affect the reaction mechanism. However, the picrates with different central alkali metals exhibit different reaction mechanisms even though they are of the same size. This is because the central metal determines the bond energy and consequently affects the stability of picrate.

  7. The influence of chlorine on the fate and activity of alkali metals during the gasification of wood

    Energy Technology Data Exchange (ETDEWEB)

    Struis, R.; Scala, C. von; Schuler, A.; Stucki, S. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1999-08-01

    Chlorine clearly inhibits the CO{sub 2}-gasification reaction of charcoal at 800{sup o}C. From this and other observations the picture emerges that the reduction in the gasification reactivity of the charcoal is intimately related to the deactivation of the catalytically active alkali metals residing in the wood due to the formation of the chloride salt. It is argued that the heavy metal chlorides will likely transfer the chlorine to the indigenous alkali metals during the pyrolysis stage of the wood. The fate of the thus formed alkali metal chlorides can then be either their removal from the sample (evaporation), or, when present at the gasification stage, re-activation (i.e., de-chlorination) under our gasification conditions. (author) 3 figs., 4 refs.

  8. Alkali metal carbon dioxide electrochemical system for energy storage and/or conversion of carbon dioxide to oxygen

    Science.gov (United States)

    Hagedorn, Norman H. (Inventor)

    1993-01-01

    An alkali metal, such as lithium, is the anodic reactant; carbon dioxide or a mixture of carbon dioxide and carbon monoxide is the cathodic reactant; and carbonate of the alkali metal is the electrolyte in an electrochemical cell for the storage and delivery of electrical energy. Additionally, alkali metal-carbon dioxide battery systems include a plurality of such electrochemical cells. Gold is a preferred catalyst for reducing the carbon dioxide at the cathode. The fuel cell of the invention produces electrochemical energy through the use of an anodic reactant which is extremely energetic and light, and a cathodic reactant which can be extracted from its environment and therefore exacts no transportation penalty. The invention is, therefore, especially useful in extraterrestrial environments.

  9. Molecular Beam Epitaxy of LiMnAs

    OpenAIRE

    Novak, V.; Cukr, M.; Soban, Z.; Jungwirth, T.; Marti, X; Holy, V.; Horodyska, P.; Nemec, P.

    2010-01-01

    We report on the molecular beam epitaxy (MBE) growth of high crystalline quality LiMnAs. The introduction of a group-I alkali metal element Li with flux comparable to fluxes of Mn and As has not caused any apparent damage to the MBE system after as many as fifteen growth cycles performed on the system to date.

  10. Narrow-linewidth cooling of $^{6}$Li atoms using the 2S-3P transition

    CERN Document Server

    Chen, Hao-Ze; Wu, Yu-Ping; Liu, Xiang-Pei; Wang, Xiao-Qiong; Chen, Yu-Ao; Pan, Jian-Wei

    2016-01-01

    We report on a narrow-linewidth cooling of $^{6}$Li atoms using the $2S_{1/2}\\to 3P_{3/2}$ transition in the ultraviolet (UV) wavelength regime. By combining the traditional red magneto-optical trap (MOT) at 671 nm and the UV MOT at 323 nm, we obtain a cold sample of $1.3\\times10^9$ atoms with a temperature of 58 $\\mu$K. Furthermore, we demonstrate a high efficiency magnetic transport for $^{6}$Li atoms with the help of the UV MOT. Finally, we obtain $8.1\\times10^8$ atoms with a temperature of 296 $\\mu$K at a magnetic gradient of 198 G/cm in the science chamber with a good vacuum environment and large optical access.

  11. Ion chromatography with the indirect ultraviolet detection of alkali metal ions and ammonium using imidazolium ionic liquid as ultraviolet absorption reagent and eluent.

    Science.gov (United States)

    Liu, Yong-Qiang; Yu, Hong

    2016-08-01

    Indirect ultraviolet detection was conducted in ultraviolet-absorption-agent-added mobile phase to complete the detection of the absence of ultraviolet absorption functional group in analytes. Compared with precolumn derivatization or postcolumn derivatization, this method can be widely used, has the advantages of simple operation and good linear relationship. Chromatographic separation of Li(+) , Na(+) , K(+) , and NH4 (+) was performed on a carboxylic acid base cation exchange column using imidazolium ionic liquid/acid/organic solvent as the mobile phase, in which imidazolium ionic liquids acted as ultraviolet absorption reagent and eluting agent. The retention behaviors of four kinds of cations are discussed, and the mechanism of separation and detection are described. The main factors influencing the separation and detection were the background ultraviolet absorption reagent and the concentration of hydrogen ion in the ion chromatography-indirect ultraviolet detection. The successful separation and detection of Li(+) , Na(+) , K(+) , and NH4 (+) within 13 min was achieved using the selected chromatographic conditions, and the detection limits (S/N = 3) were 0.02, 0.11, 0.30, and 0.06 mg/L, respectively. A new separation and analysis method of alkali metal ions and ammonium by ion chromatography with indirect ultraviolet detection method was developed, and the application range of ionic liquid was expanded.

  12. Separation of hafnium from zirconium in their tetrachloride solution in molten alkali metal chlorides

    Energy Technology Data Exchange (ETDEWEB)

    Salyulev, A.B.; Kudyakov, V.Ya.; Smirnov, M.V.; Moskalenko, N.I. (AN SSSR, Sverdlovsk. Inst. Ehlektrokhimii)

    1984-08-01

    The coefficient of HfCl/sub 4/ and ZrCl/sub 4/ separation in the process of vapour sublimation from their solutions in molten NaCl, KCl, CsCl, NaCl-KCl and NaCl-CsCl equimolar mixtures is found to vary in the series from approximately 1.10 to approximately 1.22 and practically not to depend on the temperature (in the 600-910 deg) range and concentration (2-25 mol.% ZrCl/sub 4/+HfCl/sub 4/). HfCl/sub 4/ and ZrCl/sub 4/ are shown to form almost perfect solutions with each other, which in their turn form imperfect solutions with molten alkali metal chlorides, with the strength of hafnium complex chloride anions increasing higher than that of zirconium in the series from NaCl to CsCl.

  13. Researches of the electrotechnical laboratory. No. 973: Study on alkali metal thermoelectric converter

    Science.gov (United States)

    Tanaka, K.; Negishi, A.; Honda, T.; Fujii, T.; Masuda, T.; Nozaki, K.

    1995-03-01

    The alkali metal thermoelectric converter (AMTEC) utilizing the sodium ion conducting Beta' '- alumina solid electrolyte (BASE) is a device to convert heat energy to electric energy directly. It is characterized by high conversion efficiencies (20 to 40 percent), high power densities (1 W/sq cm), no moving parts, low maintenance requirements, high durability, and efficiency independent of size. Because of these merits, AMTEC is one of the most promising candidate for dispersed small scale power station, remote power station and aerospace power systems. In this paper, the theoretical and experimental studies on the thin film electrodes characteristics, power generating characteristics, cell efficiency, integral electrode with large current lead, porous metal current lead, series connected cells power generation, potassium AMTEC, wick return AMTEC and system analysis for space and grand use are reported.

  14. Separation of hafnium from zirconium in their tetrachloride solution in molten alkali metal chlorides

    International Nuclear Information System (INIS)

    The coefficient of HfCl4 and ZrCl4 separation in the process of vapour sublimation from their solutions in molten NaCl, KCl, CsCl, NaCl-KCl and NaCl-CsCl equimolar mixtures is found to vary in the series from approximately 1.10 to approximately 1.22 and practically not to depend on the temperature (in the 600-910 deg) range and concentration (2-25 mol.% ZrCl4+HfCl4). HfCl4 and ZrCl4 are shown to form almost perfect solutions with each other, which in their turn form imperfect solutions with molten alkali metal chlorides, with the strength of hafnium complex chloride anions increasing higher than that of zirconium in the series from NaCl to CsCl

  15. The alkali metal thermoelectric converter /AMTEC/ - A new direct energy conversion technology for aerospace power

    Science.gov (United States)

    Bankston, C. P.; Cole, T.; Jones, R.; Ewell, R.

    1982-01-01

    A thermally regenerative electrochemical device for the direct conversion of heat to electrical energy, the alkali metal thermoelectric converter (AMTEC), is characterized by potential efficiencies on the order of 15-40% and possesses no moving parts, making it a candidate for space power system applications. Device conversion efficiency is projected on the basis of experimental voltage vs current curves exhibiting power densities of 0.7 W/sq cm and measured electrode efficiencies of up to 40%. Preliminary radiative heat transfer measurements presented may be used in an investigation of methods for the reduction of AMTEC parasitic radiation losses. AMTEC assumes heat input and rejection temperatures of 900-1300 K and 400-800 K, respectively. The working fluid is liquid sodium, and the porous electrode employed is of molybdenum.

  16. Secondary transformation mechanism of paramagnetic centers in irradiated alkali metal perchlorates

    International Nuclear Information System (INIS)

    The EPR method has been used to study thermal transformations of paramagnetic centres (PC) in X-ray irradiated potassium, rubidium and cesium perchlorates. Experimental data make it possible to suppose that diffusion coefficient of O- ion a rather high and this ion is freely diffused already at 262 K. Colliding with [MeClO4]+ centres it is transformed in a molecule of oxygen. Another part of O- is transformed in stable ozonide-ion at 300 K. About room temperature hole centres dissociate with formation of ClO2 radical. It is supposed that part of electron and hole centres is not stabilized but at 77 K it is transformed in stable radiolysis products. This process most effective proceeds in dislocations and on the surface of microcrystals. The suggested model of thermal transformations of primary PC in irradiated perchlorates of alkali metals explains formation of all the finite ion and paramagnetic radiolysis products

  17. Synthesis and Selective Coloration of Monoaza Crown Ethers Bearing Picrylamino-type Side Arms for Alkali Metal Salts and Methylamine

    Institute of Scientific and Technical Information of China (English)

    Wei ZENG; Zhi Hua MAO; Mi GONG; Chun Chun ZHANG; Sheng Ying QIN; Jun SU

    2003-01-01

    N-pivot lariat ethers with picrylamino group as a chromophore (1, 2 and 3) have been prepared by reaction of N-(4-aminoaryl)monoaza crown ethers with picryl chrolide, and the selective coloration of 1, 2 and 3 for alkali metal salts and amines has been studied by UV-Vis spectra.

  18. Thermochemical ablation therapy of VX2 tumor using a permeable oil-packed liquid alkali metal.

    Directory of Open Access Journals (Sweden)

    Ziyi Guo

    Full Text Available Alkali metal appears to be a promising tool in thermochemical ablation, but, it requires additional data on safety is required. The objective of this study was to explore the effectiveness of permeable oil-packed liquid alkali metal in the thermochemical ablation of tumors.Permeable oil-packed sodium-potassium (NaK was prepared using ultrasonic mixing of different ratios of metal to oil. The thermal effect of the mixture during ablation of muscle tissue ex vivo was evaluated using the Fluke Ti400 Thermal Imager. The thermochemical effect of the NaK-oil mixture on VX2 tumors was evaluated by performing perfusion CT scans both before and after treatment in 10 VX2 rabbit model tumors. VX2 tumors were harvested from two rabbits immediately after treatment to assess their viability using trypan blue and hematoxylin and eosin (H.E. staining.The injection of the NaK-oil mixture resulted in significantly higher heat in the ablation areas. The permeable oil controlled the rate of heat released during the NaK reaction with water in the living tissue. Perfusion computed tomography and its parameter map confirmed that the NaK-oil mixture had curative effects on VX2 tumors. Both trypan blue and H.E. staining showed partial necrosis of the VX2 tumors.The NaK-oil mixture may be used successfully to ablate tumor tissue in vivo. With reference to the controlled thermal and chemical lethal injury to tumors, using a liquid alkali in ablation is potentially an effective and safe method to treat malignant tumors.

  19. Thermodynamic study of alkali metals release in pressurised fluidised-bed combustion and gasification of peat

    Energy Technology Data Exchange (ETDEWEB)

    Mojtahedi, W.; Backman, R.; Korhonen, M.

    1988-01-01

    A combined-cycle power generation system incorporating pressurised fluidised-bed combustion (PFBC) or gasification is considered a promising approach for electricity generation using solid fuels such as peat. In these systems, the high-pressure hot flue gas is expanded in a gas turbine. Peat contains sodium and potassium which are released in combustion and gasification. These are corrosive elements that can cause severe damage to the turbine blades if not suppressed. Multicomponent, multiphase equilibrium calculations were carried out for atmospheric and pressurised fluidised-bed operating conditions to determine the relative distribution of the two metals (Na and K) in the gas and condensed phases. Dependence of the alkali volatilisation on the operating temperature, pressure, the chlorine-content and the total alkali-content of the feedstock was studied. The results show that the alkali release in the vapour-phase could be much higher than acceptable to a gas turbine, particularly under gasification conditions. Hence the necessity to remove the volatilised alkali-metal compounds is more acute in gasification than in combustion. Both sodium and potassium are present as chlorides and to a lesser extent as hydroxides in the gas phase in both modes of operation (i.e. combustion and gasification). However, whereas under combustion conditions both metals seem to condense as sulphates (Na/sub 2/SO4 and K/sub 2/SO4), in gasification, chlorides and carbonates dominate in the condensed phase. The alkali-metals volatilisation shows strong dependence on the operating pressure of the system as well as on the chlorine-content of the feedstock. It decreases markedly with the former but increases sharply with the latter.

  20. Structural and Dynamical Trends in Alkali-Metal Silanides Characterized by Neutron-Scattering Methods

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Wan Si; Dimitrievska, Mirjana; Chotard, Jean-Noel; Zhou, Wei; Janot, Raphael; Skripov, Alexander V.; Udovic, Terrence J.

    2016-09-29

    Structural, vibrational, and dynamical properties of the mono- and mixed-alkali silanides (MSiH3, where M = K, Rb, Cs, K0.5Rb0.5, K0.5Cs0.5, and Rb0.5Cs0.5) were investigated by various neutron experiments, including neutron powder diffraction (NPD), neutron vibrational spectroscopy (NVS), neutron-scattering fixed-window scans (FWSs), and quasielastic neutron scattering (QENS) measurements. Structural characterization showed that the mixed compounds exhibit disordered (..alpha..) and ordered (..beta..) phases for temperatures above and below about 200-250 K, respectively, in agreement with their monoalkali correspondents. Vibrational and dynamical properties are strongly influenced by the cation environment; in particular, there is a red shift in the band energies of the librational and bending modes with increasing lattice size as a result of changes in the bond lengths and force constants. Additionally, slightly broader spectral features are observed in the case of the mixed compounds, indicating the presence of structural disorder caused by the random distribution of the alkali-metal cations within the lattice. FWS measurements upon heating showed that there is a large increase in reorientational mobility as the systems go through the order-disorder (..beta..-..alpha..) phase transition, and measurements upon cooling of the ..alpha..-phase revealed the known strong hysteresis for reversion back to the ..beta..-phase. Interestingly, at a given temperature, among the different alkali silanide compounds, the relative reorientational mobilities of the SiH3- anions in the ..alpha..- and ..beta..-phases tended to decrease and increase, respectively, with increasing alkali-metal mass. This dynamical result might provide some insights concerning the enthalpy-entropy compensation effect previously observed for these potentially promising hydrogen storage materials.

  1. Poetry and Alkali Metals: Building Bridges to the Study of Atomic Radius and Ionization Energy

    Science.gov (United States)

    Araujo, J. L.; Morais, C.; Paiva, J. C.

    2015-01-01

    Exploring chemistry through its presence in the literature in general, and poetry in particular, may increase students' curiosity, may enhance several basic skills, such as writing, reading comprehension and argumentative skills, as well as may improve the understanding of the chemistry topics covered. Nevertheless, the pedagogical potential of…

  2. Calculation of the elastic collision properties of Na and Li atoms at ultracold temperature

    Institute of Scientific and Technical Information of China (English)

    Zhang Ji-Cai; Zhang Ying; Du Bing-Ge; Sun Jin-Feng

    2009-01-01

    This paper firstly reports a theoretical study of elastic scattering properties in a mixture of 23Na and 7Li atoms at cold and ultracold temperatures in detail.Based on the new constructed accurate singlet X1∑+g and the triplet a3∑+u states interatomic potentials for 23Na7Li mixture,it calculates the scattering lengths and the effective ranges by three computational methods,and obtains good agreements.Using the mass scaling method,it also calculates 23Na6Li scattering lengths and s-wave and total elastic cross sections,whose rich resonance structures were found and interpreted in terms of quasibound diatomic levels trapped behind a centrifugal barrier.

  3. Alkali metal ions transfer across a water/1,2-dichloroethane interface facilitated by a novel monoaza-B15C5 derivative

    Energy Technology Data Exchange (ETDEWEB)

    Zhan Dongping; Yuan Yi; Xiao Yanjing; Wu Bingliang; Shao Yuanhua

    2002-10-30

    In this paper, a novel monoaza-B15C5 derivative, N-(2-tosylamino)-isopentyl-monoaza-15-crown-5 (L), is used as an ionophore to facilitate alkali metal cations transfer across a water/1,2-dichloroethane (W/DCE) interface. Well-defined voltammetric behaviors are observed at the polarized W/DCE interfaces supported at micro- and nano-pipets except Cs{sup +}. The diffusion coefficient of this ionophore in the DCE phase is calculated to be equal to (3.3{+-}0.2)x10{sup -6} cm{sup 2} s{sup -1}. The experimental results indicate that a 1:1 (metal:ionophore) complex is formed at the interface with a TIC/TID mechanism. The selectivity of this ionophore towards alkali ions follows the sequence Na{sup +}>Li{sup +}>K{sup +}>Rb{sup +}>Cs{sup +}. The logarithm of the association constants (log {beta}{sub 1}{sup o}) of the LiL{sup +}, NaL{sup +}, KL{sup +} and RbL{sup +} complexes in the DCE phase are calculated to be 10.6, 11.6, 9.0 and 7.1, respectively. The kinetic parameters are determined by steady-state voltammograms using nanopipets. The standard rate constants (k{sup 0}) for Li{sup +}, Na{sup +}, K{sup +} and Rb{sup +} transfers facilitated by L are 0.54{+-}0.05, 0.63{+-}0.09, 0.51{+-}0.04 and 0.46{+-}0.06 cm s{sup -1}, respectively. The pH values of aqueous solution have little effect on the electrochemical behaviors of these facilitated processes. The results predicate that this new type of ionophore might be useful to fabricate electrochemical sensor of sodium ion.

  4. Theoretical study on the ground state of the polar alkali-metal-barium molecules: potential energy curve and permanent dipole moment.

    Science.gov (United States)

    Gou, Dezhi; Kuang, Xiaoyu; Gao, Yufeng; Huo, Dongming

    2015-01-21

    In this paper, we systematically investigate the electronic structure for the (2)Σ(+) ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained. PMID:25612710

  5. Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment

    Energy Technology Data Exchange (ETDEWEB)

    Gou, Dezhi; Kuang, Xiaoyu, E-mail: scu-kuang@163.com; Gao, Yufeng; Huo, Dongming [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China)

    2015-01-21

    In this paper, we systematically investigate the electronic structure for the {sup 2}Σ{sup +} ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.

  6. Structural changes of polyacids initiated by their neutralization with various alkali metal hydroxides. Diffusion studies in poly(acrylic acid)s.

    Science.gov (United States)

    Masiak, Michal; Hyk, Wojciech; Stojek, Zbigniew; Ciszkowska, Malgorzata

    2007-09-27

    The changes in the three-dimensional structure of the poly(acrylic acid), PAA, induced by incorporation of various alkali-metal counterions have been evaluated by studying diffusion of an uncharged probe (1,1'-ferrocenedimethanol) in the polymeric media. The studies are supported by the measurements of conductivity and viscosity of the polymeric media. Solutions of linear PAA of four different sizes (molecular weights: 450,000, 750,000, 1,250,000, 4,000,000) were neutralized with hydroxides of alkali metals of group 1 of the periodic table (Li, Na, K, Rb, Cs) to the desired neutralization degree. The transport properties of the obtained polyacrylates were monitored by measuring the changes in the probe diffusion coefficient during the titration of the polyacids. The probe diffusivity was determined from the steady-state current of the probe voltammetric oxidation at disk microelectrodes. Diffusivity of the probe increases with the increase in the degree of neutralization and with the increase in viscosity. It reaches the maximum value at about 60-80% of the polyacid neutralization. The way the probe diffusion coefficients change is similar in all polyacid solutions and gels. The increase in the size of a metal cation causes, in general, an enhancement in the transport of probe molecules. The biggest differences in the probe diffusivities are between lithium and cesium polyacrylates. The differences between the results obtained for cesium and rubidium are not statistically significant due to lack of good precision of the voltammetric measurements. The measurements of the electric conductivity of polyacrylates and the theoretical predictions supplemented the picture of electrostatic interactions between the polyanionic chains and the metal cations of increasing size. In all instances of the PAAs, the viscosity of the solutions rapidly increases in the 0-60% range of neutralization and then becomes constant in the 60-100% region. With the exception of the shortest

  7. Study of complex amalgams containing alkali metals by method of broken thermometric titration

    International Nuclear Information System (INIS)

    Complex potassium-cadmium and sodium-cadmium amalgams containing different amounts of the alkali metal nad cadmium have been studied by thermometric titration with mercury. The experiments have been carried out in argon atmosphere at 25 deg C. As evidenced by the titration of sodium-cadmium amalgams, in the range of concentrations studied (Csub(Na)=0.71-2.95, Csub(Cd)=4.38-6.45 g-at/lHg) no solid phase is formed in them. Potassium-cadmium amalgams where the metals content is no higher than their individual solubility in mercury, display, when being mercury-titrated, negative heat effects due to solid phase formation. An estimation is made of the solid phase composition, its solubility in mercury and the heat of dissolution. The solid phase appearing in complex K-Cd amalgams is likely to contain K and Cd in a ratio 1:1 its conventional solubility product is 5.4 g-at/l Hg, and the heat of dissolution in mercury at 25 deg is -21 +-4 kJ/g-at

  8. Elucidating the magnetic and superconducting phases in the alkali metal intercalated iron chalcogenides

    Science.gov (United States)

    Wang, Meng; Yi, Ming; Tian, Wei; Bourret-Courchesne, Edith; Birgeneau, Robert J.

    2016-02-01

    The complex interdigitated phases have greatly frustrated attempts to document the basic features of the superconductivity in the alkali metal intercalated iron chalcogenides. Here, using elastic neutron scattering, energy-dispersive x-ray spectroscopy, and resistivity measurements, we elucidate the relations of these phases in RbxFeySe2 -zSz . We find (i) the iron content is crucial in stabilizing the stripe antiferromagnetic (AF) phase with rhombic iron vacancy order (y ≈1.5 ) , the block AF phase with √{5 }×√{5 } iron vacancy order (y ≈1.6 ) , and the iron vacancy-free phase (y ≈2 ) ; and (ii) the iron vacancy-free superconducting phase (z =0 ) evolves into an iron vacancy-free metallic phase with sulfur substitution (z >1.5 ) due to the progressive decrease of the electronic correlation strength. Both the stripe AF phase and the block AF phase are Mott insulators. The iron-rich compounds (y >1.6 ) undergo a first order transition from an iron vacancy disordered phase at high temperatures into the √{5 }×√{5 } iron vacancy ordered phase and the iron vacancy-free phase below Ts. Our data demonstrate that there are miscibility gaps between these three phases. The existence of the miscibility gaps in the iron content is a key to understanding the relationship between these complicated phases.

  9. Alkali metal pool boiler life tests for a 25 kWe advanced Stirling conversion system

    Science.gov (United States)

    Anderson, W. G.; Rosenfeld, J. H.; Noble, J.

    The overall operating temperature and efficiency of solar-powered Stirling engines can be improved by adding an alkali metal pool boiler heat transport system to supply heat more uniformly to the heater head tubes. One issue with liquid metal pool boilers is unstable boiling. Stable boiling is obtained with an enhanced boiling surface containing nucleation sites that promote continuous boiling. Over longer time periods, it is possible that the boiling behavior of the system will change. An 800-h life test was conducted to verify that pool boiling with the chosen fluid/surface combination remains stable as the system ages. The apparatus uses NaK boiling on a - 100 + 140 stainless steel sintered porous layer, with the addition of a small amount of xenon. Pool boiling remained stable to the end of life test. The pool boiler life test included a total of 82 cold starts, to simulate startup each morning, and 60 warm restarts, to simulate cloud cover transients. The behavior of the cold and warm starts showed no significant changes during the life test. In the experiments, the fluid/surface combination provided stable, high-performance boiling at the operating temperature of 700 C. Based on these experiments, a pool boiler was designed for a full-scale 25-kWe Stirling system.

  10. High-temperature, high-pressure hydrothermal synthesis, characterization, and structural relationships of mixed-alkali metals uranyl silicates

    Science.gov (United States)

    Chen, Yi-Hsin; Liu, Hsin-Kuan; Chang, Wen-Jung; Tzou, Der-Lii; Lii, Kwang-Hwa

    2016-04-01

    Three mixed-alkali metals uranyl silicates, Na3K3[(UO2)3(Si2O7)2]·2H2O (1), Na3Rb3[(UO2)3(Si2O7)2] (2), and Na6Rb4[(UO2)4Si12O33] (3), have been synthesized by high-temperature, high-pressure hydrothermal reactions at 550 °C and 1440 bar, and characterized by single-crystal X-ray diffraction, photoluminescence, and thermogravimetric analysis. Compound 1 and 2 are isostructural and contain layers of uranyl disilicate. The smaller cation, Na+, is located in the intralayer channels, whereas the larger cations, K+ and Rb+, and water molecule are located in the interlayer region. The absence of lattice water in 2 can be understood according to the valence-matching principle. The structure is related to that of a previously reported mixed-valence uranium(V,VI) silicate. Compound 3 adopts a 3D framework structure and contains a unique unbranched dreier fourfold silicate chain with the structural formula {uB,41∞}[3Si12O33] formed of Q2, Q3, and Q4 Si. The connectivity of the Si atoms in the Si12O3318- anion can be interpreted on the basis of Zintl-Klemm concept. Crystal data for compound 1: triclinic, P-1, a=5.7981(2) Å, b=7.5875(3) Å, c=12.8068(5) Å, α=103.593(2)°, β=102.879(2)°, γ=90.064(2)°, V=533.00(3) Å3, Z=1, R1=0.0278; compound 2: triclinic, P-1, a=5.7993(3) Å, b=7.5745(3) Å, c=12.9369(6) Å, α=78.265(2)°, β=79.137(2)°, γ=89.936(2)°, V=546.02(4) Å3, Z=1, R1=0.0287; compound 3: monoclinic, C2/m, a=23.748(1) Å, b=7.3301(3) Å, c=15.2556(7) Å, β=129.116(2)°, V=2060.4(2) Å3, Z=2, R1=0.0304.

  11. Optical detection of sodium salts of fluoride, acetate and phosphate by a diacylhydrazine ligand by the formation of a colour alkali metal complex

    Indian Academy of Sciences (India)

    Purnandhu Bose; Ranjan Dutta; I Ravikumar; Pradyut Ghosh

    2011-11-01

    A solution of N, N'-diacylhydrazine ligand in organic solvent is potential for colourimetric detection of F−/AcO−/PO$^{3−}_{4}$ via -NH deprotonation, tautomerization and its stabilization as a colour alkali metal complex.

  12. Nano-baskets of Calix[4]-1,3-crown in Emulsion Membranes for Selective Extraction of Alkali Metal Cations

    Institute of Scientific and Technical Information of China (English)

    Bahram Mokhtari; Kobra Pourabdollah

    2013-01-01

    Nano-assisted inclusion separation of alkali metals from basic solutions was reported by inclu-sion-facilitated emulsion liquid membrane process. The novelty of this study is application of nano-baskets of calixcrown in the selective and efficient separation of alkali metals as both the carrier and the surfactant. For this aim, four derivatives of diacid calix[4]-1,3-crowns-4,5 were synthesized, and their inclusion-extraction parameters were optimized including the calixcrown scaffold (4.4%, by mass) as the carrier/demulsifier, the commercial kero-sene as diluent in membrane, sulphonic acid (0.2 mol·L-1) and ammonium carbonate (0.4 mol·L-1) as the strip and the feed phases, the phase and the treat ratios of 0.8 and 0.3, mixing speed (300 r·min-1), and initial solute concen-tration (100 mg·L-1). The selectivity of membrane over more than ten interfering cations was examined and the re-sults reveled that under the optimized operating condition, the degree of inclusion-extraction of alkali metals was as high as 98%-99%.

  13. Alkali-metal ion coordination in uranyl(VI) poly-peroxide complexes in solution. Part 1: the Li⁺, Na⁺ and K⁺--peroxide-hydroxide systems.

    Science.gov (United States)

    Zanonato, Pier Luigi; Di Bernardo, Plinio; Vallet, Valerie; Szabó, Zoltán; Grenthe, Ingmar

    2015-01-28

    The alkali metal ions Li(+), Na(+) and K(+) have a profound influence on the stoichiometry of the complexes formed in uranyl(VI)-peroxide-hydroxide systems, presumably as a result of a templating effect, resulting in the formation of two complexes, M[(UO2)(O2)(OH)]2(-) where the uranyl units are linked by one peroxide bridge, μ-η(2)-η(2), with the second peroxide coordinated "end-on", η(2), to one of the uranyl groups, and M[(UO2)(O2)(OH)]4(3-), with a four-membered ring of uranyl ions linked by μ-η(2)-η(2) peroxide bridges. The stoichiometry and equilibrium constants for the reactions: M(+) + 2UO2(2+) + 2HO2(-) + 2H2O → M[(UO2)(O2)(OH)]2(-) + 4H(+) (1) and M(+) + 4UO2(2+) + 4HO2(-) + 4H2O → M[(UO2)(O2)(OH)]4(3-) + 8H(+) (2) have been measured at 25 °C in 0.10 M (tetramethyl ammonium/M(+))NO3 ionic media using reaction calorimetry. Both reactions are strongly enthalpy driven with large negative entropies of reaction; the observation that ΔH(2) ≈ 2ΔH(1) suggests that the enthalpy of reaction is approximately the same when peroxide is added in bridging and "end-on" positions. The thermodynamic driving force in the reactions is the formation of strong peroxide bridges and the role of M(+) cations is to provide a pathway with a low activation barrier between the reactants and in this way "guide" them to form peroxide bridged complexes; they play a similar role as in the synthesis of crown-ethers. Quantum chemical (QC) methods were used to determine the structure of the complexes, and to demonstrate how the size of the M(+)-ions affects their coordination geometry. There are several isomers of Na[(UO2)(O2)(OH)]2(-) and QC energy calculations show that the ones with a peroxide bridge are substantially more stable than the ones with hydroxide bridges. There are isomers with different coordination sites for Na(+) and the one with coordination to the peroxide bridge and two uranyl oxygen atoms is the most stable one.

  14. Surface diffusion and coverage effect of Li atom on graphene as studied by several density functional theory methods

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Zhi [Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Av. Universidad 2001, Col. Chamilpa, 62210 Cuernavaca, Morelos (Mexico); Contreras-Torres, Flavio F., E-mail: flavioc@nucleares.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, 04510 México, DF (Mexico); Jalbout, Abraham F.; Ramírez-Treviño, Alberto [Instituto Tecnológico de Estudios Superiores de Cajeme, Ciudad Obregon, Sonora (Mexico)

    2013-11-15

    The adsorption of Li atom on graphene is examined using density functional theory methods. Three different adsorption sites are considered, including the on top of a carbon atom (OT), on top of a C-C bond (Bri), and on top of a hexagon (Hol), as well as Li adsorbed at different coverage. The Hol site is found to be the most stable, followed by the Bri and OT sites. The order of stabilization is independent of coverage. The localization of Li–graphene interaction at all sites has reverse order with stabilization. The localization will cause different repulsive interaction between Li atoms which is believed to take responsibility for the difference between the charge transfer order and adsorption energy order of Li adsorption at all possible sites. Repulsive interaction also causes the decreasing of adsorption energies of Li at Hol site with increasing coverage, but the corresponding influence is bigger at low coverage range (0.020–0.056 monolayers) than that at high coverage range (0.056–0.250 monolayers). The trend of charge transfer and dipole moment with increasing coverage is also in agreement with that of adsorption energy. It is also found that the distance of Li above graphene will increase with increasing coverage, but a so-called “zigzag” curve appears, which exhibits an oscillatory behavior as a function of increasing coverage. The diffusion of Li atom on graphene is also studied. Li atom migrates from a Hol site to a neighboring Hol site through the Bri site between them is found to be the minimum energy path. Within the studied coverage range, the diffusion barrier decreases with increasing coverage which can be ascribed to the phenomenon of different repulsion interactions when Li atom adsorbs at different sites. The increasing coverage amplified the phenomenon.

  15. Competition between Alkalide Characteristics and Nonlinear Optical Properties in OLi3-M-Li3O (M=Li, Na and K) Complexes

    CERN Document Server

    Srivastava, Ambrish Kumar

    2016-01-01

    Alkalides possess enhanced nonlinear optical (NLO) responses due to localization of excess electrons on alkali metals. We have proposed a new class of alkalides by sandwiching alkali atoms (M) between two Li3O superalkali clusters at MP2/6-311++G(d,p) level. We notice a competition between alkalide characteristics and NLO properties in OLi3-M-Li3O (M=Li, Na and K) isomers. For instance, the atomic charge on M (qM) in D2h structure is -0.58e for M=Li and its first static mean hyperpolarizablity (\\b{eta}o) is 1 a.u., but in C2v structure, qM=-0.12e and \\b{eta}o= 3.4*103 a.u. More interestingly, the \\b{eta}o value for M=K (C2v) increases to 1.9*104 a.u. in which qM=0.24e. These findings may provide new insights into the design of alkalides, an unusual class of salts and consequently, lead to further researches in this direction.

  16. A structural investigation of the alkali metal site distribution within bioactive glass using neutron diffraction and multinuclear solid state NMR

    OpenAIRE

    Martin, R A; Twyman, H.L.; Rees, G.J.; Smith, J M; Barney, E. R.; Smith, M E; Hanna, J. V.; Newport, Robert J.

    2012-01-01

    The atomic-scale structure of Bioglass and the effect of substituting lithium for sodium within these glasses have been investigated using neutron diffraction and solid state magic angle spinning (MAS) NMR. Applying an effective isomorphic substitution difference function to the neutron diffraction data has enabled the Na-O and Li-O nearest-neighbour correlations to be isolated from the overlapping Ca-O, O-(P)-O and O-(Si)-O correlations. These results reveal that Na and Li behave in a simila...

  17. X-ray diffraction analysis of LiCu2O2 crystals with additives of silver atoms

    International Nuclear Information System (INIS)

    Silver-containing LiCu2O2 crystals up to 4 × 8 × 8 mm in size were grown by the crystallization of 80(1-x)CuO · 20xAgNO3 · 20Li2CO3 (0 ≤ x ≤ 0.5) mixture melt. According to the X-ray spectral and Rietveld X-ray diffraction data, the maximum amount of silver incorporated in the LiCu2O2 structure is about 4 at % relative to the copper content. It was established that silver atoms occupy statistically crystallographic positions of lithium atoms. The incorporation of silver atoms is accompanied by a noticeable increase in parameter c of the LiCu2O2 rhombic unit cell, a slight increase in parameter a, and a slight decrease in parameter b

  18. Study on the Characteristics of an Alkali-Metal Thermoelectric Power Generation System

    Science.gov (United States)

    Lee, Wook-Hyun; Hwang, Hyun-Chang; Lee, Ji-Su; Kim, Pan-Jo; Lim, Sang-Hyuk; Rhi, Seok-Ho; Lee, Kye-Bock; Lee, Ki-Woo

    2015-10-01

    In the present study, a numerical simulation and experimental studies of an alkali-metal thermoelectric energy converter (AMTEC) system were carried out. The present, unique AMTEC model consists of an evaporator, a β-alumina solid electrolyte (BASE) tube, a condenser, and an artery cable wick. The key points for operation of the present AMTEC were 1100 K in the evaporator and 600 K in the condenser. A numerical model based on sodium-saturated porous wicks was developed and shown to be able to simulate the AMTEC system. The simulation results show that the AMTEC system can generate up to 100 W with a given design. The AMTEC system developed in the present work and used in the practical investigations could generate an electromotive force of 7 V. Artery wick and evaporator wick structures were simulated for the optimum design. Both sodium-saturated wicks were affected by numerous variables, such as the input heat power, cooling temperature, sodium mass flow rate, and capillary-driven fluid flow. Based on an effective thermal conductivity model, the presented simulation could successfully predict the system performance. Based on the numerical simulation, the AMTEC system operates with efficiency near 10% to 15%. In the case of an improved BASE design, the system could reach efficiency of over 30%. The system was designed for 0.6 V power, 25 A current, and 100 W power input. In addition, in this study, the temperature effects in each part of the AMTEC system were analyzed using a heat transfer model in porous media to apply to the computational fluid dynamics at a predetermined temperature condition for the design of a 100-W AMTEC prototype. It was found that a current density of 0.5 A/cm2 to 0.9 A/cm2 for the BASE is suitable when the temperatures of the evaporator section and condenser section are 1100 K and 600 K, respectively.

  19. Design and Test of Advanced Thermal Simulators for an Alkali Metal-Cooled Reactor Simulator

    Science.gov (United States)

    Garber, Anne E.; Dickens, Ricky E.

    2011-01-01

    The Early Flight Fission Test Facility (EFF-TF) at NASA Marshall Space Flight Center (MSFC) has as one of its primary missions the development and testing of fission reactor simulators for space applications. A key component in these simulated reactors is the thermal simulator, designed to closely mimic the form and function of a nuclear fuel pin using electric heating. Continuing effort has been made to design simple, robust, inexpensive thermal simulators that closely match the steady-state and transient performance of a nuclear fuel pin. A series of these simulators have been designed, developed, fabricated and tested individually and in a number of simulated reactor systems at the EFF-TF. The purpose of the thermal simulators developed under the Fission Surface Power (FSP) task is to ensure that non-nuclear testing can be performed at sufficiently high fidelity to allow a cost-effective qualification and acceptance strategy to be used. Prototype thermal simulator design is founded on the baseline Fission Surface Power reactor design. Recent efforts have been focused on the design, fabrication and test of a prototype thermal simulator appropriate for use in the Technology Demonstration Unit (TDU). While designing the thermal simulators described in this paper, effort were made to improve the axial power profile matching of the thermal simulators. Simultaneously, a search was conducted for graphite materials with higher resistivities than had been employed in the past. The combination of these two efforts resulted in the creation of thermal simulators with power capacities of 2300-3300 W per unit. Six of these elements were installed in a simulated core and tested in the alkali metal-cooled Fission Surface Power Primary Test Circuit (FSP-PTC) at a variety of liquid metal flow rates and temperatures. This paper documents the design of the thermal simulators, test program, and test results.

  20. Low temperature alkali metal-sulfur batteries. Final report, December 1, 1974-November 30, 1978

    Energy Technology Data Exchange (ETDEWEB)

    Brummer, S.B.; Rauh, R.D.; Abraham, K.M.; Dampier, F.W.; Subrahmanyam, V.; Pearson, G.F.; Surprenant, J.K.; Buzby, J.M.

    1980-03-01

    Work on the development of rechargeable, ambient-temperature Li/sulfur and Li/metal sulfide batteries is reported. The Li/S system has the cathode material dissolved in the electrolyte, as Li/sub 2/S/sub n/. Tetrahydrofuran, 1M LiAsF/sub 6/, is one of the more attractive electrolytes discovered for this cell, since it can dissolve up to approx. 10M S as Li/sub 2/Sn. Despite the oxidative nature of the electrolyte, Li is stable in it and can be electrodeposited from it on battery charge. Cells of the configuration Li 5M S (as Li/sub 2/S/sub n/), THF, 1M LiAsF/sub 6//carbon can be discharged at 50/sup 0/C with a utilization of nearly 1.5e/sup -//S at the C/3 rate. This corresponds to the rate-capacity goal for this battery in its proposed vehicular or load-leveling applications. Further improvements in rate are possible. Rechargeability of 135 cycles of 0.1 e/sup -//S and approx. 45 cycles of 0.5 e/sup -//S was demonstrated. The self-discharge reaction keeps the Li electrode free of electrically isolated dendrites. Ultimate failure on cycling is due to cathode depletion via precipitation of Li/sub 2/S on the anode in a form insoluble in the electrolyte. Attempts to solubilize the Li/sub 2/S by the internal generation of an oxidizing scavenger (e.g., Br/sub 2/) or by addition of Lewis acids have met only with limited success. Cells of configuration Li/THF, 1M LiAsF/sub 6//insoluble metal sulfide were investigated, using the following cathodes: CuS, NiS, SiS/sub 2/, MnS/sub 2/, FeS, and Bi/sub 2/S/sub 3/. Of these, the most promising new material in terms of energy density and rechargeability is CuS. Well over 100 cycles for Li/CuS cells with moderate cathode loadings were demonstrated. CuS compares favorably with TiS/sub 2/ in terms of energy density and rechargeability and is superior in terms of economics. 39 figures, 19 tables.

  1. Development of an apparatus for cooling 6Li-87Rb Fermi-Bose mixtures in a light-assisted magnetic trap

    CERN Document Server

    Brown-Hayes, M; Kim, W -J; Onofrio, R

    2007-01-01

    We describe an experimental setup designed to produce ultracold trapped gas clouds of fermionic 6Li and bosonic 87Rb. This combination of alkali metals has the potential to reach deeper Fermi degeneracy with respect to other mixtures since it allows for improved heat capacity matching which optimizes sympathetic cooling efficiency. Atomic beams of the two species are independently produced and then decelerated by Zeeman slowers. The slowed atoms are collected into a magneto-optical trap and then transferred into a quadrupole magnetic trap. An ultracold Fermi gas with temperature in the 10^-3 T_F range should be attainable through selective confinement of the two species via a properly detuned laser beam focused in the center of the magnetic trap.

  2. The influence of laser pulse on the photoabsorption spectra of Li atom in strong external field

    Institute of Scientific and Technical Information of China (English)

    WANG; Dehua; LIN; Shenglu

    2006-01-01

    Using the time-dependent perturbation theory and the calculation formula of the single- and double-pulse absorption spectra of the atom in strong external fields, we calculate the single- and double-pulse absorption spectra of Li atom in strong magnetic field for different pulse widths. The results show that a pulse of some width can reduce the contribution of the short period closed orbits and eliminate the contribution of the long period orbits. Compared with the single-pulse absorption spectra, we found that for some phase differences, the double-pulse laser absorption spectra are strengthened; while for others, they are reduced. Therefore, we can use the pulse laser to control the oscillation of the absorption spectra and obtain the optimization object.

  3. Methane coupling reaction in an oxy-steam stream through an OH radical pathway by using supported alkali metal catalysts

    KAUST Repository

    Liang, Yin

    2014-03-24

    A universal reaction mechanism involved in the oxidative coupling of methane (OCM) is demonstrated under oxy-steam conditions using alkali-metal-based catalysts. Rigorous kinetic measurements indicated a reaction mechanism that is consistent with OH radical formation from a H 2O-O2 reaction followed by C-H activation in CH 4 with an OH radical. Thus, the presence of water enhances both the CH4 conversion rate and the C2 selectivity. This OH radical pathway that is selective for the OCM was observed for the catalyst without Mn, which suggests clearly that Mn is not the essential component in a selective OCM catalyst. The experiments with different catalyst compositions revealed that the OH.-mediated pathway proceeded in the presence of catalysts with different alkali metals (Na, K) and different oxo anions (W, Mo). This difference in catalytic activity for OH radical generation accounts for the different OCM selectivities. As a result, a high C2 yield is achievable by using Na2WO4/SiO2, which catalyzes the OH.-mediated pathway selectively. Make it methane: A universal reaction mechanism involved in the oxidative coupling of methane is demonstrated under oxy-stream conditions by using alkali-metal-based catalysts. Rigorous kinetic measurements indicated a reaction mechanism that is consistent with OH radical formation from an H2O-O2 reaction, followed by C-H activation in CH4 with an OH radical. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Thermophysical properties of alkali metal vapours. Part II - assessment of experimental data on thermal conductivity and viscosity

    OpenAIRE

    Fialho, Paulo; Ramires, Maria de Lurdes V.; Nieto de Castro, Carlos A.; João M. N. A. Fareleira; Mardolcar, Umesh V.

    1994-01-01

    Copyright © 1994 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. Article first published online: 8 MAY 2010. An analysis of the available data on the viscosity and thermal conductivity coefficients of the alkali metal vapours is presented. The analysis is based upon theoretical calculations of the properties of the monatomic systems, described in the preceding parts I and I.A of the present paper, and making use of the kinetic theory of a binary gas reacting mixture. A summary of the measur...

  5. Metal-mediated aminocatalysis provides mild conditions: Enantioselective Michael addition mediated by primary amino catalysts and alkali-metal ions

    Directory of Open Access Journals (Sweden)

    Matthias Leven

    2013-01-01

    Full Text Available Four catalysts based on new amides of chiral 1,2-diamines and 2-sulfobenzoic acid have been developed. The alkali-metal salts of these betaine-like amides are able to form imines with enones, which are activated by Lewis acid interaction for nucleophilic attack by 4-hydroxycoumarin. The addition of 4-hydroxycoumarin to enones gives ee’s up to 83% and almost quantitative yields in many cases. This novel type of catalysis provides an effective alternative to conventional primary amino catalysis were strong acid additives are essential components.

  6. Solid State Structures of Alkali Metal Ion Complexes Formed by Low-Molecular-Weight Ligands of Biological Relevance.

    Science.gov (United States)

    Aoki, Katsuyuki; Murayama, Kazutaka; Hu, Ning-Hai

    2016-01-01

    This chapter provides structural data, mainly metal binding sites/modes, observed in crystal structures of alkali metal ion complexes containing low-molecular-weight ligands of biological relevance, mostly obtained from the Cambridge Structural Database (the CSD version 5.35 updated to February 2014). These ligands include (i) amino acids and small peptides, (ii) nucleic acid constituents (excluding quadruplexes and other oligonucleotides), (iii) simple carbohydrates, and (iv) naturally occurring antibiotic ionophores. For some representative complexes of these ligands, some details on the environment of the metal coordination and structural characteristics are described. PMID:26860299

  7. Elimination technique for alkali metal ion adducts from an electrospray ionization process using an on-line ion suppressor

    OpenAIRE

    NOZAKI, Kazuyoshi; TARUI, Akira; OSAKA, Issey; Kawasaki, Hideya; ARAKAWA, Ryuichi; 荒川, 隆一

    2010-01-01

    The effects of an on-line ion suppressor device on alkali metal ion adduct formations of the model compound tacrolimus were investigated. The base peak ion in the positive ion ESI-MS spectrum of tacrolimus was a sodium ion adduct, [M+Na]+. On the other hand, an ammonium ion adduct, [M+NH4]+, was the base peak ion in the full-scan mass spectrum of tacrolimus with a cation-exchange suppressor resin, and both [M+Na]+ and [M+K]+ were eliminated. These results indicate that the combination of an o...

  8. Construction of embedded-atom-method interatomic potentials for alkaline metals (Li, Na, and K) by lattice inversion

    Institute of Scientific and Technical Information of China (English)

    Yuan Xiao-Jian; Chen Nan-Xian; Shen Jiang

    2012-01-01

    The lattice-inversion embedded-atom-method interatomic potential developed previously by us is extended to alkaline metals including Li,Na,and K.It is found that considering interatomic interactions between neighboring atoms of an appropriate distance is a matter of great significance in constructing accurate embedded-atom-method interatomic potentials,especially for the prediction of surface energy.The lattice-inversion embedded-atom-method interatomic potentials for Li,Na,and K are successfully constructed by taking the fourth-neighbor atoms into consideration.These angular-independent potentials markedly promote the accuracy of predicted surface energies,which agree well with experimental results.In addition,the predicted structural stability,elastic constants,formation and migration energies of vacancy,and activation energy of vacancy diffusion are in good agreement with available experimental data and first-principles calculations,and the equilibrium condition is satisfied.

  9. l- and n-changing collisions during interaction of a pulsed beam of Li Rydberg atoms with CO2

    Science.gov (United States)

    Dubreuil, B.; Harnafi, M.

    1989-07-01

    The pulsed Li atomic beam produced in our experiment is based on controlled transversely-excited-atmospheric CO2 laser-induced ablation of a Li metal target. The atomic beam is propagated in vacuum or in CO2 gas at low pressure. Atoms in the beam are probed by laser-induced fluorescence spectroscopy. This allows the determination of time-of-flight and velocity distributions. Li Rydberg states (n=5-13) are populated in the beam by two-step pulsed-laser excitation. The excited atoms interact with CO2 molecules. l- and n-changing cross sections are deduced from the time evolution of the resonant or collision-induced fluorescence following this selective excitation. l-changing cross sections of the order of 104 AṦ are measured; they increase with n as opposed to the plateau observed for Li* colliding with a diatomic molecule. This behavior is qualitatively well explained in the framework of the free-electron model. n-->n' changing processes with large cross sections (10-100 AṦ) are also observed even in the case of large electronic energy change (ΔEnn'>103 cm-1). These results can be interpreted in terms of resonant-electronic to vibrational energy transfers between Li Rydberg states and CO2 vibrational modes.

  10. l- and n-changing collisions during interaction of a pulsed beam of Li Rydberg atoms with CO2

    International Nuclear Information System (INIS)

    The pulsed Li atomic beam produced in our experiment is based on controlled transversely-excited-atmospheric CO2 laser-induced ablation of a Li metal target. The atomic beam is propagated in vacuum or in CO2 gas at low pressure. Atoms in the beam are probed by laser-induced fluorescence spectroscopy. This allows the determination of time-of-flight and velocity distributions. Li Rydberg states (n=5--13) are populated in the beam by two-step pulsed-laser excitation. The excited atoms interact with CO2 molecules. l- and n-changing cross sections are deduced from the time evolution of the resonant or collision-induced fluorescence following this selective excitation. l-changing cross sections of the order of 104 A2 are measured; they increase with n as opposed to the plateau observed for Li/sup */ colliding with a diatomic molecule. This behavior is qualitatively well explained in the framework of the free-electron model. n yields n' changing processes with large cross sections (10--100 A2) are also observed even in the case of large electronic energy change (ΔE/sub nn'/>103 cm/sup -1/). These results can be interpreted in terms of resonant-electronic to vibrational energy transfers between Li Rydberg states and CO2 vibrational modes

  11. A structural investigation of the alkali metal site distribution within bioactive glass using neutron diffraction and multinuclear solid state NMR.

    Science.gov (United States)

    Martin, Richard A; Twyman, Helen L; Rees, Gregory J; Smith, Jodie M; Barney, Emma R; Smith, Mark E; Hanna, John V; Newport, Robert J

    2012-09-21

    The atomic-scale structure of Bioglass and the effect of substituting lithium for sodium within these glasses have been investigated using neutron diffraction and solid state magic angle spinning (MAS) NMR. Applying an effective isomorphic substitution difference function to the neutron diffraction data has enabled the Na-O and Li-O nearest-neighbour correlations to be isolated from the overlapping Ca-O, O-(P)-O and O-(Si)-O correlations. These results reveal that Na and Li behave in a similar manner within the glassy matrix and do not disrupt the short range order of the network former. Residual differences are attributed solely to the variation in ionic radius between the two species. Successful simplification of the 2 bioactive glasses, and an analogous splitting of the Li-O correlations. The observed correlations are attributed to the metal ions bonded either to bridging or to non-bridging oxygen atoms. (23)Na triple quantum MAS (3QMAS) NMR data corroborates the split Na-O correlations. The structural sites present will be intimately related to the release properties of the glass system in physiological fluids such as plasma and saliva, and hence to the bioactivity of the material. Detailed structural knowledge is therefore a prerequisite for optimizing material design. PMID:22868255

  12. Distribution and uptake of {sup 137}Cs in relation to alkali metals in a perhumid montane forest ecosystem

    Energy Technology Data Exchange (ETDEWEB)

    Chao, J.H. [Nuclear Science and Technology Development Center, National Tsing Hua University, Hsinchu 30013, Taiwan (China)], E-mail: jhchao@mx.nthu.edu.tw; Chiu, C.Y. [Research Center for Biodiversity, Academia Sinica, Taipei 11529, Taiwan (China); Lee, H.P. [Nuclear Science and Technology Development Center, National Tsing Hua University, Hsinchu 30013, Taiwan (China)

    2008-10-15

    We determined the content of radiocesium ({sup 137}Cs) and alkali metals in soils, plants (2 ferns, a shrub and moss) and rainwater collected in an undisturbed forest ecosystem. The {sup 137}Cs activity and the isotopic ratio of {sup 137}Cs/Cs in the samples were used to interpret the distribution and uptake of {sup 137}Cs and the alkali metals in plants. As a whole, the {sup 137}Cs in plants was assimilated together with K but was not dependent on Cs. Different adaptations of fern species collected in ecological niches cause them to have different {sup 137}Cs/Cs ratios. Diplopterygium glaucum is distributed at the edges of the forest; it usually has shallow organic layers, and the root takes up more stable Cs from mineral layers, leading to lower {sup 137}Cs/Cs ratios than that in the understory Plagiogyria formosana and Rhododendron formosanum species. The steady supply of stable Cs through the uptake by D. glaucum from deep soils may gradually dilute the {sup 137}Cs concentration and thus explain the lower {sup 137}Cs/Cs ratio in the fern samples. The {sup 137}Cs is predicted to be proportional to the Cs content across plant species in the biological cycle once isotopic equilibrium is attained.

  13. Research on Atomic-Scale Investigation of Li Storage Mechanism in Spinel Li4TisO12

    Institute of Scientific and Technical Information of China (English)

    Xia Lu; Lin Gu; Yong-Sheng Hu; Hong Li; Liquan Chen

    2012-01-01

    Nowadays, there is large-scale energy storage an increasing need for with the developments of renewable energy sources including solar and wind power. Among the candidates, Li-ion batter- ies have been regarded as one of the most impor- tant alternatives to power the electric vehicles (EVs) and/or to store electric energy in large- scale. Nonetheless, the performance o{ present Li ion batteries can still not meet the requirements for such applications. Spinel Li4 Ti5 O12, with zero- strain characteristics and structural stability during charge and discharge process, plays a significant role in long-life Li-ion batteries. However, it is still under dispute on the reaction mechanism, charge compensation and gas-release (possible sur- face structure) in the Li4 Ti5 Ol2 electrode during cycling. In order to further improve the battery performance, a more fundamental and microscopic understanding on the Li storage mechanism in Li4 Ti5 O12 is essential.

  14. Adiabatic Channel Capture Theory Applied to Cold Atom-Molecule Reactions: Li + CaH -> LiH + Ca at 1 K

    CERN Document Server

    Tscherbul, Timur V

    2014-01-01

    We use quantum and classical adiabatic capture theories to study the chemical reaction Li + CaH -> LiH + Ca. Using a recently developed ab initio potential energy surface, which provides an accurate representation of long-range interactions in the entrance reaction channel, we calculate the adiabatic channel potentials by diagonalizing the atom-molecule Hamiltonian as a function of the atom-molecule separation. The resulting adiabatic channel potentials are used to calculate both the classical and quantum capture probabilities as a function of collision energy, as well as the temperature dependencies of the partial and total reaction rates. The calculated reaction rate agrees well with the measured value at 1 K [V. Singh et al., Phys. Rev. Lett. 108, 203201 (2012)], suggesting that the title reaction proceeds without an activation barrier. The calculated classical adiabatic capture rate agrees well with the quantum result in the multiple partial wave regime of relevance to the experiment. Significant differen...

  15. High pressure study of Li-doped fullerides, LixC60 (x = 4,12), by x-ray diffraction and Raman spectroscopy

    International Nuclear Information System (INIS)

    In this article we study the alkali metal-intercalated 2D polymeric Li4C60 and the monomeric Li12C60 under pressure up to 40 GPa at room temperature, using x-ray diffraction and Raman spectroscopy. Li4C60 undergoes several transitions in the studied pressure range. At pressures lower than 8 GPa, we observed changes in both diffraction patterns and Raman scattering spectra, probably due to the displacement of Li atoms. At 8 GPa another structural and electronic transition occurs. We observe an enhancement of background and a broadening of diffraction peaks. Raman modes weaken and broaden considerably. An important structural transition occurs at around 16 GPa, in which new Raman bands exhibit features similar to those of a reported 3D C60 polymeric structure. The XRD data shows a collapse in volume with the simultaneous formation of amorphous material. The cell parameters deviate from their early pressure evolution and become less compressible. The high pressure study of highly doped monomeric Li12C60 shows that its structural integrity is retained up to 13 GPa, with increasing pressure-induced structural distortion and disorder. Above 13 GPa, Li12C60 transforms to a highly disordered state. (paper)

  16. Observation of repulsive Fermi polarons in a resonant mixture of ultracold ${}^6$Li atoms

    CERN Document Server

    Scazza, F; Massignan, P; Recati, A; Amico, A; Burchianti, A; Fort, C; Inguscio, M; Zaccanti, M; Roati, G

    2016-01-01

    We employ radio-frequency spectroscopy to investigate a polarized spin-mixture of ultracold ${}^6$Li atoms close to a broad Feshbach scattering resonance. Focusing on the regime of strong repulsive interactions, we observe well-defined coherent quasiparticles even for unitarity-limited interactions. We characterize the many-body system by extracting the key properties of repulsive Fermi polarons: the energy $E_+$, the effective mass $m^*$, the residue $Z$ and the decay rate $\\Gamma$. Above a critical interaction, $E_+$ is found to exceed the Fermi energy of the bath while $m^*$ diverges and even turns negative. Such findings reveal that the paramagnetic Fermi liquid state becomes thermodynamically unstable towards an energetically favored ferromagnetic phase.

  17. Atomic scattering in the diffraction limit: electron transfer in keV Li+-Na(3s, 3p) collisions

    DEFF Research Database (Denmark)

    Poel, Mike van der; Nielsen, C.V.; Rybaltover, M.;

    2002-01-01

    of the de Broglie wavelength lambda(dB) = 150 fm at a velocity v = 0.20 au and the effective atomic diameter for electron capture 2R = 20 au. Parallel AO and MO semiclassical coupled-channel calculations of the Na(3s, 3p) --> Li(2s, 2p) state-to-state collision amplitudes have been performed, and quantum...

  18. Solubility of alkali metal halides in the ionic liquid [C4C1im][OTf].

    Science.gov (United States)

    Kuzmina, O; Bordes, E; Schmauck, J; Hunt, P A; Hallett, J P; Welton, T

    2016-06-28

    The solubilities of the metal halides LiF, LiCl, LiBr, LiI, NaF, NaCl, NaBr, NaI, KF, KCl, KBr, KI, RbCl, CsCl, CsI, were measured at temperatures ranging from 298.15 to 378.15 K in the ionic liquid 1-butyl-3-methylimidazolium trifluoromethanesulfonate ([C4C1im][OTf]). Li(+), Na(+) and K(+) salts with anions matching the ionic liquid have also been investigated to determine how well these cations dissolve in [C4C1im][OTf]. This study compares the influence of metal cation and halide anion on the solubility of salts within this ionic liquid. The highest solubility found was for iodide salts, and the lowest solubility for the three fluoride salts. There is no outstanding difference in the solubility of salts with matching anions in comparison to halide salts. The experimental data were correlated employing several phase equilibria models, including ideal mixtures, van't Hoff, the λh (Buchowski) equation, the modified Apelblat equation, and the non-random two-liquid model (NRTL). It was found that the van't Hoff model gave the best correlation results. On the basis of the experimental data the thermodynamic dissolution parameters (ΔH, ΔS, and ΔG) were determined for the studied systems together with computed gas phase metathesis parameters. Dissolution depends on the energy difference between enthalpies of fusion and dissolution of the solute salt. This demonstrates that overcoming the lattice energy of the solid matrix is the key to the solubility of inorganic salts in ionic liquids. PMID:27264676

  19. Alkali Metal Halide Salts as Interface Additives to Fabricate Hysteresis-Free Hybrid Perovskite-Based Photovoltaic Devices.

    Science.gov (United States)

    Wang, Lili; Moghe, Dhanashree; Hafezian, Soroush; Chen, Pei; Young, Margaret; Elinski, Mark; Martinu, Ludvik; Kéna-Cohen, Stéphane; Lunt, Richard R

    2016-09-01

    A new method was developed for doping and fabricating hysteresis-free hybrid perovskite-based photovoltaic devices by using alkali metal halide salts as interface layer additives. Such salt layers introduced at the perovskite interface can provide excessive halide ions to fill vacancies formed during the deposition and annealing process. A range of solution-processed halide salts were investigated. The highest performance of methylammonium lead mixed-halide perovskite device was achieved with a NaI interlayer and showed a power conversion efficiency of 12.6% and a hysteresis of less than 2%. This represents a 90% improvement compared to control devices without this salt layer. Through depth-resolved mass spectrometry, optical modeling, and photoluminescence spectroscopy, this enhancement is attributed to the reduction of iodide vacancies, passivation of grain boundaries, and improved hole extraction. Our approach ultimately provides an alternative and facile route to high-performance and hysteresis-free perovskite solar cells.

  20. Alkali metal salts of rutin - Synthesis, spectroscopic (FT-IR, FT-Raman, UV-VIS), antioxidant and antimicrobial studies.

    Science.gov (United States)

    Samsonowicz, M; Kamińska, I; Kalinowska, M; Lewandowski, W

    2015-12-01

    In this work several metal salts of rutin with lithium, sodium, potassium, rubidium and cesium were synthesized. Their molecular structures were discussed on the basis of spectroscopic (FT-IR, FT-Raman, UV-VIS) studies. Optimized geometrical structure of rutin was calculated by B3LYP/6-311++G(∗∗) method and sodium salt of rutin were calculated by B3LYP/LanL2DZ method. Metal chelation change the biological properties of ligand therefore the antioxidant (FRAP and DPPH) and antimicrobial activities (toward Escherichia coli, Staphylococcus aureus, Enterococcus faecium, Proteus vulgaris, Pseudomonas aeruginosa, Klebsiella pneumonia, Candida albicans and Saccharomyces cerevisiae) of alkali metal salts were evaluated and compared with the biological properties of rutin. PMID:26184478

  1. Synthesis and X-ray Characterization of Alkali Metal 2-Acyl-1,1,3,3-tetracyanopropenides.

    Science.gov (United States)

    Karpov, Sergey V; Grigor'ev, Arthur A; Kayukov, Yakov S; Karpova, Irina V; Nasakin, Oleg E; Tafeenko, Victor A

    2016-08-01

    A novel route for synthesis of 2-acyl-1,1,3,3-tetracyanopropenides (ATCN) salts in high yields and excellent purities starting from readily available methyl ketones, malononitrile, bromine, and alkali metal acetates is reported. The starting aryl(heteroaryl) methyl ketones were oxidized to the corresponding α-ketoaldehydes by new a DMSO-NaBr-H2SO4 oxidation system in yields up to 90% within a short reaction time of 8-10 min. The subsequent stages of ATCN preparation are realized in aqueous media without use of any toxic solvents, in accordance with principle 5 of "green chemistry". Lithium, sodium, potassium, rubidium, and cesium 2-benzoyl-1,1,3,3-tetracyanopropenides were characterized by X-ray diffraction analysis. These salts show a good potential for synthesis of five- and six-membered heterocycles and may serve as potentially useful ligands in coordination and supramolecular chemistry. PMID:27384963

  2. Heavy main-group iodometallates hybridized by alkali metal via 1,10-Phenanthroline-5,6-dione

    Indian Academy of Sciences (India)

    Mengfan Yin; Gengxing Cai; Peng Wang; Xihui Chao; Jibo Liu; Haohong Li; Zhirong Chen

    2015-09-01

    Alkali metals were introduced into heavy main-group iodometallates to get two new IA/IVAheterometallic frameworks [PbI3K(pdon)(H2O)2] (1) and {[Pb3I9K2(pdon)2(H3O)]·H2O} (2) (pdon=1,10-phenanthroline-5,6-dione), which were obtained as single phases by hydrothermal method at different pH values. Compounds 1 and 2 are three-dimensional heterometallic frameworks constructed from the linkage of pdon ligand between iodometallate chains and potassium oxides/iodide clusters. Specially, these two heterometallic frameworks exhibit broadened absorption bands at 700 and 750 nm compared with those of bulk PbI2 and pdon ligand. The band gap of 2 is wider than that of 1, which is due to the absence of · · · interaction in 2. Their thermal stabilities are also discussed.

  3. Understanding structural stability of monoclinic LiMnO2 and NaMnO2 upon de-intercalation.

    Science.gov (United States)

    Tian, Meng; Gao, Yurui; Wang, Zhaoxiang; Chen, Liquan

    2016-07-14

    Although many strategies for Li-ion batteries have been successfully transplanted in Na-ion batteries, distinctions between these two kinds of secondary batteries are still clear. For example, monoclinic-NaMnO2 demonstrates high structural stability during charging and discharging, but its iso-structured LiMnO2 transforms to a spinel upon de-lithiation and the specific capacity fades quickly with cycling. In this work, first-principles calculations were carried out to have a better understanding of their difference in structural stability upon de-intercalation. Our studies show that the Mn-ions migrate into the Li layer of LiMnO2via an interstitial tetrahedral O atom when a triple-vacancy of the Li-ion is produced. This process follows a double-vacancy mechanism and results in blocking of the diffusion of other Li-ions. In contrast, it is very difficult for the Mn-ions to migrate into the Na layer in NaMnO2 even when triple-vacancies are generated. The drastic differences between LiMnO2 and NaMnO2 in charge distribution and in the length of the Mn-O bond are believed to be responsible for the Mn-ion migration in them. These findings provide revelations for understanding the de-intercalation behaviors of electrode materials for Li- and Na-ion batteries as well as insights into the structural stability of LiMnO2vs. NaMnO2 upon alkali metal ion de-intercalation. PMID:27315463

  4. Native defects affecting the Li atom distribution tune the optical emission of ZnO:Li epitaxial thin film

    International Nuclear Information System (INIS)

    It is found that the oxygen vacancy (VO) defect concentration affecting the separation between individual species in LiZn-Lii complex influences the optical emission property of Li0.06Zn0.94O epitaxial thin film grown by pulsed laser deposition. The film grown under low oxygen partial pressure (n-type conductivity)/higher partial pressure (resistive-type) has broad emission at ∼2.99 eV/∼2.1 eV and a narrower emission at 3.63 eV/3.56 eV, respectively. First principle based mBJLDA electronic structure calculation suggests that the emission at 2.99 eV is due to the LiZn-Lii pair complex and the emission at 2.1 eV is when the component species are away from each other

  5. Native defects affecting the Li atom distribution tune the optical emission of ZnO:Li epitaxial thin film

    Science.gov (United States)

    Sahu, R.; Dileep, K.; Loukya, B.; Datta, R.

    2014-02-01

    It is found that the oxygen vacancy (VO) defect concentration affecting the separation between individual species in LiZn-Lii complex influences the optical emission property of Li0.06Zn0.94O epitaxial thin film grown by pulsed laser deposition. The film grown under low oxygen partial pressure (n-type conductivity)/higher partial pressure (resistive-type) has broad emission at ˜2.99 eV/˜2.1 eV and a narrower emission at 3.63 eV/3.56 eV, respectively. First principle based mBJLDA electronic structure calculation suggests that the emission at 2.99 eV is due to the LiZn-Lii pair complex and the emission at 2.1 eV is when the component species are away from each other.

  6. Viscometric and thermodynamic studies of interactions in ternary solutions containing sucrose and aqueous alkali metal halides at 293.15, 303.15 and 313.15 K

    Indian Academy of Sciences (India)

    Reena Gupta; Mukhtar Singh

    2005-05-01

    Viscosities and densities of sucrose in aqueous alkali metal halide solutions of different concentrations in the temperature range 293.15 to 313.15 K have been measured. Partial molar volumes at infinite dilution ($V_{2}^{0}$) of sucrose determined from apparent molar volume ($\\phi_v$) have been utilized to estimate partial molar volumes of transfer ($V^{0}_{2,tr}$) for sucrose from water to alkali metal halide solutions. The viscosity data of alkali metal halides in purely aqueous solutions and in the presence of sucrose at different temperatures (293.15, 303.15 and 313.5 K) have been analysed by the Jones-Dole equation. The nature and magnitude of solute-solvent and solute-solute interactions have been discussed in terms of the values of limiting apparent molar volume ($\\phi^{0}_{v}$), slope ($S_{v}$) and coefficients of the Jones-Dole equation. The structuremaking and structure-breaking capacities of alkali metal halides in pure aqueous solutions and in the presence of sucrose have been ascertained from temperature dependence of $\\phi^{0}_{v}$.

  7. Electron transport through monovalent atomic wires

    DEFF Research Database (Denmark)

    Lee, Y. J.; Brandbyge, Mads; Puska, M. J.;

    2004-01-01

    at the chain determine the conductance. As a result, the conductance for noble-metal chains is close to one quantum of conductance, and it oscillates moderately so that an even number of chain atoms yields a higher value than an odd number. The conductance oscillations are large for alkali-metal chains...

  8. Theoretical study on the correlation between the nature of atomic Li intercalation and electrochemical reactivity in TiS2 and TiO2.

    Science.gov (United States)

    Kim, Yang-Soo; Kim, Hee-Jin; Jeon, Young-A; Kang, Yong-Mook

    2009-02-12

    The electronic structures of LiTiS(2) and LiTiO(2) (having alpha-NaFeO(2) structure) have been investigated using discrete variational Xalpha molecular orbital methods. The alpha-NaFeO(2) structure is the equilibrium structure for LiCoO(2), which is widely used as a commercial cathode material for lithium secondary batteries. This study especially focused on the charge state of Li ions and the magnitude of covalency around Li ions. When the average voltage of lithium intercalation was calculated using pseudopotential methods, the average intercalation voltage of LiTiO(2) (2.076 V) was higher than that of LiTiS(2) (1.958 V). This can be explained by the differences in Mulliken charge of lithium and the bond overlap population between the intercalated Li ions and anion in LiTiO(2) as well as LiTiS(2). The Mulliken charge, which is the ionicity of Li atom, was approximately 0.12 in LiTiS(2), and the bond overlap population (BOP) indicating the covalency between Ti and S was about 0.339. When compared with the BOP (0.6) of C-H, which is one of the most famous example of covalent bonding, the intercalated Li ions in LiTiS(2) tend to form a quite strong covalent bond with the host material. In contrast, the Mulliken charge of lithium was about 0.79, which means that Li is fully ionized and the BOP, the covalency between Ti and O, was 0.181 in LiTiO(2). Because of the high ionicity of Li and the weak covalency between Ti and the nearest anion, LiTiO(2) has a higher intercalation voltage than LiTiS(2).

  9. Characterization of Precipitation in Al-Li Alloy AA2195 by means of Atom Probe Tomography and Transmission Electron Microscopy

    Directory of Open Access Journals (Sweden)

    Muna Khushaim

    2015-01-01

    Full Text Available The microstructure of the commercial alloy AA2195 was investigated on the nanoscale after conducting T8 tempering. This particular thermomechanical treatment of the specimen resulted in the formation of platelet-shaped T1Al2CuLi/θ′Al2Cu precipitates within the Al matrix. The electrochemically prepared samples were analyzed by scanning transmission electron microscopy and atom probe tomography for chemical mapping. The θ′ platelets, which are less than 2 nm thick, have the stoichiometric composition consistent with the expected Al2Cu equilibrium composition. Additionally, the Li distribution inside the θ′ platelets was found to equal the same value as in the matrix. The equally thin T1 platelet deviates from the formula (Al2CuLi in its stoichiometry and shows Mg enrichment inside the platelet without any indication of a higher segregation level at the precipitate/matrix interface. The deviation from the (Al2CuLi stoichiometry cannot be simply interpreted as a consequence of artifacts when measuring the Cu and Li concentrations inside the T1 platelet. The results show rather a strong hint for a true lower Li and Cu contents, hence supporting reasonably the hypothesis that the real chemical composition for the thin T1 platelet in the T8 tempering condition differs from the equilibrium composition of the thermodynamic stable bulk phase.

  10. Characterization of Precipitation in Al-Li Alloy AA2195 by means of Atom Probe Tomography and Transmission Electron Microscopy

    KAUST Repository

    Khushaim, Muna

    2015-05-19

    The microstructure of the commercial alloy AA2195 was investigated on the nanoscale after conducting T8 tempering. This particular thermomechanical treatment of the specimen resulted in the formation of platelet-shaped T 1 Al 2 CuLi / θ ′ Al 2 Cu precipitates within the Al matrix. The electrochemically prepared samples were analyzed by scanning transmission electron microscopy and atom probe tomography for chemical mapping. The θ ′ platelets, which are less than 2 nm thick, have the stoichiometric composition consistent with the expected Al 2 Cu equilibrium composition. Additionally, the Li distribution inside the θ ′ platelets was found to equal the same value as in the matrix. The equally thin T 1 platelet deviates from the formula (Al 2 CuLi) in its stoichiometry and shows Mg enrichment inside the platelet without any indication of a higher segregation level at the precipitate/matrix interface. The deviation from the (Al 2 CuLi) stoichiometry cannot be simply interpreted as a consequence of artifacts when measuring the Cu and Li concentrations inside the T 1 platelet. The results show rather a strong hint for a true lower Li and Cu contents, hence supporting reasonably the hypothesis that the real chemical composition for the thin T 1 platelet in the T8 tempering condition differs from the equilibrium composition of the thermodynamic stable bulk phase.

  11. Clusters of atoms and molecules theory, experiment, and clusters of atoms

    CERN Document Server

    1994-01-01

    Clusters of Atoms and Molecules is devoted to theoretical concepts and experimental techniques important in the rapidly expanding field of cluster science. Cluster properties are dicussed for clusteres composed of alkali metals, semiconductors, transition metals, carbon, oxides and halides of alkali metals, rare gases, and neutral molecules. The book is composed of several well-integrated treatments all prepared by experts. Each contribution starts out as simple as possible and ends with the latest results so that the book can serve as a text for a course, an introduction into the field, or as a reference book for the expert.

  12. Study of solid-phase interaction of antimony and bismuth trifluorides with alkali metal fluorides

    International Nuclear Information System (INIS)

    Methods of X-ray phase, differential thermal and chemical analyses have been used to study and plot phase diagrams of RbF-SbF3, CSF-SbF3, RbF-BjF,L3, CSF-BjF3 systems. X-ray diffraction study on the phases formed in the systems is conducted temperatures of phase transitions are determined, General regularities displayed in M'F-MF3 systems (M'=Li, Na, K, Rb, Cs, M=Sb, Bi) are discussed

  13. Conditions for preparation of ultrapure beryllium by electrolytic refining in molten alkali-metal chlorides

    Energy Technology Data Exchange (ETDEWEB)

    Wohlfarth, Hagen

    1982-02-01

    Electrolytic refining is regarded as the most suitable process for the production of beryllium with impurity contents below 1 at.-ppM. Several parameters are important for electrolytic refining of beryllium in a BeCl/sub 2/-containing LiCl-KCl melt: current density, BeCl/sub 2/ content, electrolyte temperature, composition of the unpurified beryllium and impurity-ion concentrations in the melt, as well as apparatus characteristics such as rotation speed of the cathode and condition of the crucible material. These factors were studied and optimized such that extensive removal of the maximum number of accompanying and alloying elements was achieved.

  14. Accurate studies of dissociation energies and vibrational energies on alkali metals

    Institute of Scientific and Technical Information of China (English)

    Liu Xiu-Ying; Sun Wei-Guo; Fan Qun-Chao

    2008-01-01

    This paper studies full vibrational spectra {Ev} and molecular dissociation energies De by using conventional least-squares (LS) fitting and an algebraic method (AM) proposed recently for 10 diatomic electronic states of 7Li2, Na2, NaK and NaLi molecules based on some known experimental vibrational energies in a subset [Eexptv] respectively. Studies show that: (1) although both the full AM spectrum {EAMv} and the LS spectrum {ELSv} can reproduce the known experimental energies in [Eexptv], the {EAMv} is superior to the {Els} in that the high-lying AM vibrational energies which may not be available experimentally have better or much better accuracy than those LS counterparts in {ELSv}, and so is the AM dissociation energy DAMe; (2) the main source of the errors in the data obtained by using the LS fitting is that the fitting which is just a pure mathematical process does not use any physical criteria that must be satisfied by the full vibrational spectrum, while the AM method does. This study suggests that when fitting or solving a physical equation using a set of source data, it is important not only to apply a proper mathematical tool, but also to use correct physical criteria which measure the physical properties of the data, kick out those data having bigger errors, and impose conditional convergence on the numerical process.

  15. Characterization of Precipitation in Al-Li Alloy AA2195 by means of Atom Probe Tomography and Transmission Electron Microscopy

    OpenAIRE

    Muna Khushaim; Torben Boll; Judith Seibert; Ferdinand Haider; Talaat Al-Kassab

    2015-01-01

    The microstructure of the commercial alloy AA2195 was investigated on the nano-scale after conducting a T8 tempering. This particular thermo-mechanical treatment of the specimen resulted in the formation of platelet-shaped $T_{1}$ ($Al_{2}CuLi$)/ $\\theta^{'}$($Al_{2}Cu$) within the Al-matrix. The electrochemically prepared samples were analyzed by scanning transmission electron microscopy and atom probe tomography for chemical mapping. The $\\theta^{'}$ platelets, which are less than 2 nm thic...

  16. Spatial dynamics of laser-induced fluorescence in an intense laser beam: experiment and theory in alkali metal atoms

    CERN Document Server

    Auzinsh, Marcis; Ferber, Ruvin; Gahbauer, Florian; Kalnins, Uldis

    2015-01-01

    We have shown that it is possible to model accurately optical phenomena in intense laser fields by taking into account the intensity distribution over the laser beam. We developed a theoretical model that divided an intense laser beam into concentric regions, each with a Rabi frequency that corresponds to the intensity in that region, and solved a set of coupled optical Bloch equations for the density matrix in each region. Experimentally obtained magneto-optical resonance curves for the $F_g=2\\longrightarrow F_e=1$ transition of the $D_1$ line of $^{87}$Rb agreed very well with the theoretical model up to a laser intensity of around 200 mW/cm$^2$ for a transition whose saturation intensity is around 4.5 mW/cm$^2$. We have studied the spatial dependence of the fluorescence intensity in an intense laser beam experimentally and theoretically. An experiment was conducted whereby a broad, intense pump laser excited the $F_g=4\\longrightarrow F_e=3$ transition of the $D_2$ line of cesium while a weak, narrow probe ...

  17. Alkali Metal Rankine Cycle Boiler Technology Challenges and Some Potential Solutions for Space Nuclear Power and Propulsion Applications

    Science.gov (United States)

    Stone, James R.

    1994-01-01

    Alkali metal boilers are of interest for application to future space Rankine cycle power conversion systems. Significant progress on such boilers was accomplished in the 1960's and early 1970's, but development was not continued to operational systems since NASA's plans for future space missions were drastically curtailed in the early 1970's. In particular, piloted Mars missions were indefinitely deferred. With the announcement of the Space Exploration Initiative (SEI) in July 1989 by President Bush, interest was rekindled in challenging space missions and, consequently in space nuclear power and propulsion. Nuclear electric propulsion (NEP) and nuclear thermal propulsion (NTP) were proposed for interplanetary space vehicles, particularly for Mars missions. The potassium Rankine power conversion cycle became of interest to provide electric power for NEP vehicles and for 'dual-mode' NTP vehicles, where the same reactor could be used directly for propulsion and (with an additional coolant loop) for power. Although the boiler is not a major contributor to system mass, it is of critical importance because of its interaction with the rest of the power conversion system; it can cause problems for other components such as excess liquid droplets entering the turbine, thereby reducing its life, or more critically, it can drive instabilities-some severe enough to cause system failure. Funding for the SEI and its associated technology program from 1990 to 1993 was not sufficient to support significant new work on Rankine cycle boilers for space applications. In Fiscal Year 1994, funding for these challenging missions and technologies has again been curtailed, and planning for the future is very uncertain. The purpose of this paper is to review the technologies developed in the 1960's and 1970's in the light of the recent SEI applications. In this way, future Rankine cycle boiler programs may be conducted most efficiently. This report is aimed at evaluating alkali metal boiler

  18. X-ray and neutron diffraction studies of some liquid alkali metals and alloys

    International Nuclear Information System (INIS)

    Experimental techniques and correction procedures have been searched for, which allow a reliable and accurate determination of the structure factors of simple liquid metals, particularly in the small-angle region. A study of binary alloys was carried out and showed that clustering of like atoms (a tendency to phase separation) occurs, indicating special structural aspects. The densities of Na-K, Na-Cs, K-Rb alloys were also measured. (C.F.)

  19. Alkali metal – yttrium borohydrides: The link between coordination of small and large rare-earth

    International Nuclear Information System (INIS)

    The system Li–A–Y–BH4 (A=K, Rb, Cs) is found to contain five new compounds and four further ones known from previous work on the homoleptic borohydrides. Crystal structures have been solved and refined from synchrotron X-ray powder diffraction, thermal stability of new compounds have been investigated and ionic conductivity measured for selected samples. Significant coordination flexibility for Y3+ is revealed, which allows the formation of both octahedral frameworks and tetrahedral complex anions with the tetrahydroborate anion BH4 both as a linker and terminal ligand. Bi- and trimetallic cubic double-perovskites c-A3Y(BH4)6 or c-A2LiY(BH4)6 (A=Rb, Cs) form in all the investigated systems, with the exception of the Li–K–Y system. The compounds with the stoichiometry AY(BH4)4 crystallize in all investigated systems with a great variety of structure types which find their analog amongst metal oxides. In-situ formation of a new borohydride – closo-borane is observed during decomposition of all double perovskites. - Graphical abstract: The system Li–A–Y–BH4 (A=K, Rb, Cs) is found to contain five novel compounds and four further ones previously reported. Significant coordination flexibility of Y3+ is revealed, which can be employed to form both octahedral frameworks and tetrahedral complex anions, very different structural topologies. Versatility is also manifested in three different simultaneously occurring coordination modes of borohydrides for one metal cation, as proposed by DFT optimization of the monoclinic KY(BH4)4 structural model observed by powder diffraction. - Highlights: • The system Li-A-Y-BH4 (A=K, Rb, Cs) contains nine compounds in total. • Y3+ forms octahedral frameworks and tetrahedral complex anions. • Bi- and trimetallic double-perovskites crystallize in most systems. • Various AY(BH4)4 crystallize with structure types analogous to metal oxides. • Double-perovskites decompose and form a novel borohydride-closo-borane

  20. Efficient plasma-enhanced method for layered LiNi1/3Co1/3Mn1/3O2 cathodes with sulfur atom-scale modification for superior-performance Li-ion batteries

    Science.gov (United States)

    Jiang, Qianqian; Chen, Ning; Liu, Dongdong; Wang, Shuangyin; Zhang, Han

    2016-05-01

    In order to improve the electrochemical performance of LiNi1/3Co1/3Mn1/3O2 as a lithium insertion positive electrode material, atom-scale modification was realized to obtain the layered oxysulfide LiNi1/3Co1/3Mn1/3O2-xSx using a novel plasma-enhanced doping strategy. The structure and electrochemical performance of LiNi1/3Co1/3Mn1/3O2-xSx are investigated systematically, which confirms that the S doping can make the structure stable and benefit the electrochemical performance. The phys-chemical characterizations indicate that oxygen atoms in the initial LiNi1/3Co1/3Mn1/3O2 have been partially replaced by S atoms. It should be pointed out that the atom-scale modification does not significantly alter the intrinsic structure of the cathode. Compared to the pristine material, the LiNi1/3Co1/3Mn1/3O2-xSx shows a superior performance with a higher capacity (200.4 mA h g-1) and a significantly improved cycling stability (maintaining 94.46% of its initial discharge capacity after 100 cycles). Moreover, it has an excellent rate performance especially at elevated performance, which is probably due to the faster Li+ transportation after S doping into the layered structure. All the results show that the atom-scale modification with sulfur atoms on LiNi1/3Co1/3Mn1/3O2, which significantly improved the electrochemical performance, offers a novel anionic doping strategy to realize the atom-scale modification of electrode materials to improve their electrochemical performance.In order to improve the electrochemical performance of LiNi1/3Co1/3Mn1/3O2 as a lithium insertion positive electrode material, atom-scale modification was realized to obtain the layered oxysulfide LiNi1/3Co1/3Mn1/3O2-xSx using a novel plasma-enhanced doping strategy. The structure and electrochemical performance of LiNi1/3Co1/3Mn1/3O2-xSx are investigated systematically, which confirms that the S doping can make the structure stable and benefit the electrochemical performance. The phys

  1. Efficient plasma-enhanced method for layered LiNi1/3Co1/3Mn1/3O2 cathodes with sulfur atom-scale modification for superior-performance Li-ion batteries.

    Science.gov (United States)

    Jiang, Qianqian; Chen, Ning; Liu, Dongdong; Wang, Shuangyin; Zhang, Han

    2016-06-01

    In order to improve the electrochemical performance of LiNi1/3Co1/3Mn1/3O2 as a lithium insertion positive electrode material, atom-scale modification was realized to obtain the layered oxysulfide LiNi1/3Co1/3Mn1/3O2-xSx using a novel plasma-enhanced doping strategy. The structure and electrochemical performance of LiNi1/3Co1/3Mn1/3O2-xSx are investigated systematically, which confirms that the S doping can make the structure stable and benefit the electrochemical performance. The phys-chemical characterizations indicate that oxygen atoms in the initial LiNi1/3Co1/3Mn1/3O2 have been partially replaced by S atoms. It should be pointed out that the atom-scale modification does not significantly alter the intrinsic structure of the cathode. Compared to the pristine material, the LiNi1/3Co1/3Mn1/3O2-xSx shows a superior performance with a higher capacity (200.4 mA h g(-1)) and a significantly improved cycling stability (maintaining 94.46% of its initial discharge capacity after 100 cycles). Moreover, it has an excellent rate performance especially at elevated performance, which is probably due to the faster Li(+) transportation after S doping into the layered structure. All the results show that the atom-scale modification with sulfur atoms on LiNi1/3Co1/3Mn1/3O2, which significantly improved the electrochemical performance, offers a novel anionic doping strategy to realize the atom-scale modification of electrode materials to improve their electrochemical performance.

  2. Effect of semicore banding on heavy-alkali-metal lattice constants: Corrections to the frozen-core approximation

    Science.gov (United States)

    Yang, L. H.; Smith, A. P.; Benedek, R.; Koelling, D. D.

    1993-06-01

    Equilibrium lattice constants and bulk moduli of the heavy alkali metals K, Rb, and Cs were calculated using the Troullier-Martins pseudopotentials and plane-wave basis functions. The treatment of the outermost p-shell electrons as Bloch states yielded lattice constants 2-3 % larger than those obtained within the frozen-core approximation (including the partial core correction of Louie, Froyen, and Cohen [Phys. Rev. B 26, 1738 (1982)]), which narrows a long-standing discrepancy between local-density functional theory and experiment. Predicted bulk moduli are 30-50 % larger than measured values, within either treatment. The band dispersion of the semicore states (with bandwidths 0.067, 0.14, and 0.25 eV for K, Rb, and Cs) is attributed primarily to core-electron-conduction-electron hybridization rather than direct core-core overlap. The semicore density of states has a flat line shape, rather than the peaked shape expected for an idealized tight-binding band.

  3. Release and sorption of alkali metals in coal fired combined cycle power systems; Freisetzung und Einbindung von Alkalimetallverbindungen in kohlebefeuerten Kombikraftwerken

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, Michael

    2009-07-01

    Coal fired combined cycle power systems will be a sufficient way to increase the efficiency of coal combustion. However, combined cycle power systems require a reliable hot gas cleanup. Especially alkali metals, such as sodium and potassium, can lead to hot corrosion of the gas turbine blading if they condensate as sulphates. The actual work deals with the release and sorption of alkali metals in coal fired combined cycle power systems. The influence of coal composition, temperature and pressure on the release of alkali species in coal combustion was investigated and the relevant release mechanisms identified. Alumosilicate sorbents have been found that reduce the alkali concentration in the hot flue gas of the Circulating Pressurized Fluidized Bed Combustion 2{sup nd} Generation (CPFBC 2{sup nd} Gen.) at 750 C to values sufficient for use in a gas turbine. Accordingly, alumosilicate sorbents working at 1400 C have been found for the Pressurized Pulverized Coal Combustion (PPCC). The sorption mechanisms have been identified. Thermodynamic calculations were performed to upscale the results of the laboratory experiments to conditions prevailing in power systems. According to these calculations, there is no risk of hot corrosion in both processes. Furthermore, thermodynamic calculations were performed to investigate the behaviour of alkali metals in an IGCC with integrated hot gas cleanup and H{sub 2} membrane for CO{sub 2} sequestration. (orig.)

  4. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)

    2013-07-15

    A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

  5. Stability of atoms in the anionic domain (Z

    CERN Document Server

    Gil, G

    2013-01-01

    We study the stability and universal behaviour of the ionization energy of N-electron atoms with nuclear charge Z in the anionic domain (Zatom region to the anionic instability threshold. As testing systems we choose inert gases (He-like, Ne-like and Ar-like isoelectronic sequences) and alkali metals (Li-like, Na-like, K-like sequences). From the results, it is apparent that, for inert gases case, the stability relation with N is completely inverted in the singly-charged anion region (Z=N-1) with respect to the neutral atom region (Z=N), i.e. larger systems are more stable than the smaller ones. We devised a semi-analytical model (inspired by the zero-range forces theory) which lead us to establish the ionization energy dependence on the nuclear charge n...

  6. Control of inhomogeneous atomic ensembles of hyperfine qudits

    DEFF Research Database (Denmark)

    Mischuck, Brian Edward; Merkel, Seth T.; Deutsch, Ivan H.

    2012-01-01

    We study the ability to control d-dimensional quantum systems (qudits) encoded in the hyperfine spin of alkali-metal atoms through the application of radio- and microwave-frequency magnetic fields in the presence of inhomogeneities in amplitude and detuning. Such a capability is essential to the ...

  7. Electric-field-induced change of alkali-metal vapor density in paraffin-coated cells

    CERN Document Server

    Kimball, D F Jackson; Ravi, K; Sharma, Arijit; Prabhudesai, Vaibhav S; Rangwala, S A; Yashchuk, V V; Balabas, M V; Budker, D

    2008-01-01

    Alkali vapor cells with antirelaxation coating (especially paraffin-coated cells) have been a central tool in optical pumping and atomic spectroscopy experiments for 50 years. We have discovered a dramatic change of the alkali vapor density in a paraffin-coated cell upon application of an electric field to the cell. A systematic experimental characterization of the phenomenon is carried out for electric fields ranging in strength from 0-8 kV/cm for paraffin-coated cells containing rubidium and cells containing cesium. The typical response of the vapor density to a rapid (duration < 100 ms) change in electric field of sufficient magnitude includes (a) a rapid (duration of < 100 ms) and significant increase in alkali vapor density followed by (b) a less rapid (duration of ~ 1 s) and significant decrease in vapor density (below the equilibrium vapor density), and then (c) a slow (duration of ~ 100 s) recovery of the vapor density to its equilibrium value. Measurements conducted after the alkali vapor densi...

  8. Superconductivity and electrical resistivity in alkali metal doped fullerides: Phonon mechanism

    Indian Academy of Sciences (India)

    Dinesh Varshney; A Dube; K K Choudhary; R K Singh

    2005-04-01

    We consider a two-peak model for the phonon density of states to investigate the nature of electron pairing mechanism for superconducting state in fullerides. We first study the intercage interactions between the adjacent C60 cages and expansion of lattice due to the intercalation of alkali atoms based on the spring model to estimate phonon frequencies from the dynamical matrix for the intermolecular alkali-C60 phonons. Electronic parameter as repulsive parameter and the attractive coupling strength are obtained within the random phase approximation. Transition temperature, c, is obtained in a situation when the free electrons in lowest molecular orbital are coupled with alkali-C60 phonons as 5 K, which is much lower as compared to reported c (≈ 20 K). The superconducting pairing is mainly driven by the high frequency intramolecular phonons and their effects enhance it to 22 K. To illustrate the usefulness of the above approach, the carbon isotope exponent and the pressure effect are also estimated. Temperature dependence of electrical resistivity is then analysed within the same model phonon spectrum. It is inferred from the two-peak model for phonon density of states that high frequency intramolecular phonon modes play a major role in pairing mechanism with possibly some contribution from alkali-C60 phonon to describe most of the superconducting and normal state properties of doped fullerides.

  9. Theoretical Analysis of Time-Dependent Wave-Packet Dynamics:Proton Impact Excitation (2s- 2p) with Li Atom

    Institute of Scientific and Technical Information of China (English)

    CHEN Shao-Hao; WANG Feng; LI Jia-Ming

    2004-01-01

    Introducing a theoretical method to treat time-dependent wave-packet dynamics for atom collisions, we calculate the cross sections of proton impact excitation (2s - 2p) with a Li atom by directly numerically integrating the time-dependent Schrodinger equation on a three-dimensional Cartesian mesh. Our calculated results are in good agreement with the available experimental measurements.

  10. An atomic beam source for fast loading of a magneto-optical trap under high vacuum

    DEFF Research Database (Denmark)

    McDowall, P.D.; Hilliard, Andrew; Grünzweig, T.;

    2012-01-01

    We report on a directional atomic beam created using an alkali metal dispenser and a nozzle. By applying a high current (15 A) pulse to the dispenser at room temperature we can rapidly heat it to a temperature at which it starts dispensing, avoiding the need for preheating. The atomic beam produced...

  11. Alkali metal Rankine cycle boiler technology challenges and some potential solutions for space nuclear power and propulsion applications

    Energy Technology Data Exchange (ETDEWEB)

    Stone, J.R.

    1994-07-01

    Alkali metal boilers are of interest for application to future space Rankine cycle power conversion systems. Significant progress on such boilers was accomplished in the 1960's and early 1970's, but development was not continued to operational systems since NASA's plans for future space missions were drastically curtailed in the early 1970's. In particular, piloted Mars missions were indefinitely deferred. With the announcement of the Space Exploration Initiative (SEI) in July 1989 by President Bush, interest was rekindled in challenging space missions and, consequently in space nuclear power and propulsion. Nuclear electric propulsion (NEP) and nuclear thermal propulsion (NTP) were proposed for interplanetary space vehicles, particularly for Mars missions. The potassium Rankine power conversion cycle became of interest to provide electric power for NEP vehicles and for 'dual-mode' NTP vehicles, where the same reactor could be used directly for propulsion and (with an additional coolant loop) for power. Although the boiler is not a major contributor to system mass, it is of critical importance because of its interaction with the rest of the power conversion system; it can cause problems for other components such as excess liquid droplets entering the turbine, thereby reducing its life, or more critically, it can drive instabilities-some severe enough to cause system failure. Funding for the SEI and its associated technology program from 1990 to 1993 was not sufficient to support significant new work on Rankine cycle boilers for space applications. In Fiscal Year 1994, funding for these challenging missions and technologies has again been curtailed, and planning for the future is very uncertain. The purpose of this paper is to review the technologies developed in the 1960's and 1970's in the light of the recent SEI applications. In this way, future Rankine cycle boiler programs may be conducted most efficiently.

  12. Characterization of charge-exchange collisions between ultracold $\\rm{^6Li}$ atoms and $\\rm{^{40}Ca^+}$ ions

    CERN Document Server

    Saito, R; Sasakawa, M; Nakai, R; Raoult, M; Silva, H Da; Dulieu, O; Mukaiyama, T

    2016-01-01

    We investigate the energy dependence and the internal-state dependence of the charge-exchange collision cross sections in a mixture of $^6$Li atoms and $^{40}$Ca$^+$ ions in the collision energy range from 0.2 mK to 1 K. Deliberately excited ion micromotion is used to control the collision energy of atoms and ions. The energy dependence of the charge-exchange collision cross section obeys the Langevin model in the temperature range of the current experiment, and the measured magnitude of the cross section is correlated to the internal state of the $^{40}$Ca$^+$ ions. Revealing the relationship between the charge-exchange collision cross sections and the interaction potentials is an important step toward the realization of the full quantum control of the chemical reactions at an ultralow temperature regime.

  13. Rotationally inelastic collisions of LiH with He: Quasiclassical dynamics of atom-rigid rotor trajectories

    International Nuclear Information System (INIS)

    Rotationally inelastic cross sections for the LiH--He collision system are computed classically using a previously derived ab initio potential energy surface [D. M. Silver, J. Chem. Phys. 72, 6445 (1980)]. The LiH is in its ground vibronic state and is initially taken to be in its j = 1 rotational state. The He is in its ground electronic state. The system is treated as an atom-rigid rotor interaction. The results are compared with previously computed cross sections derived from the same ab initio potential energy surface using the coupled states approximation for quantum mechanical scattering [E. F. Jendrek and M. H. Alexander, J. Chem. Phys. 72, 6452 (1980)]. The theoretical total cross sections are averaged over a temperature distribution and are then compared with experimental measurements of corresponding cross sections for a rotationally resolved LiH beam ( j = 1) incident on a He gas target in thermal equilibrium at room temperature [P. J. Dagdigian and B. E. Wilcomb, J. Chem. Phys. 72, 6462 (1980)]. The agreement between classical, quantum and experimental results is discussed

  14. Analysis of polarizability measurements made with atom interferometry

    CERN Document Server

    Gregoire, Maxwell D; Trubko, Raisa; Cronin, Alexander D

    2016-01-01

    We present revised measurements of the static electric dipole polarizabilities of K, Rb, and Cs based on atom interferometer experiments presented in [Phys. Rev. A 2015, 92, 052513] but now re-analyzed with new calibrations for the magnitude and geometry of the applied electric field gradient. The resulting polarizability values did not change, but the uncertainties were significantly reduced. Then we interpret several measurements of alkali metal atomic polarizabilities in terms of atomic oscillator strengths $f_{ik}$, Einstein coefficients $A_{ik}$, state lifetimes $\\tau_{k}$, transition dipole matrix elements $D_{ik}$, line strengths $S_{ik}$, and van der Waals $C_6$ coefficients. Finally, we combine atom interferometer measurements of polarizabilities with independent measurements of lifetimes and $C_6$ values in order to quantify the residual contribution to polarizability due to all atomic transitions other than the principal $ns$-$np_J$ transitions for alkali metal atoms.

  15. Analysis of Polarizability Measurements Made with Atom Interferometry

    Directory of Open Access Journals (Sweden)

    Maxwell D. Gregoire

    2016-07-01

    Full Text Available We present revised measurements of the static electric dipole polarizabilities of K, Rb, and Cs based on atom interferometer experiments presented in [Phys. Rev. A 2015, 92, 052513] but now re-analyzed with new calibrations for the magnitude and geometry of the applied electric field gradient. The resulting polarizability values did not change, but the uncertainties were significantly reduced. Then, we interpret several measurements of alkali metal atomic polarizabilities in terms of atomic oscillator strengths fik, Einstein coefficients Aik, state lifetimes τk, transition dipole matrix elements Dik, line strengths Sik, and van der Waals C6 coefficients. Finally, we combine atom interferometer measurements of polarizabilities with independent measurements of lifetimes and C6 values in order to quantify the residual contribution to polarizability due to all atomic transitions other than the principal ns-npJ transitions for alkali metal atoms.

  16. Analysis of polarizability measurements made with atom interferometry

    OpenAIRE

    Gregoire, Maxwell D.; Brooks, Nathan; Trubko, Raisa; Cronin, Alexander D

    2016-01-01

    We present revised measurements of the static electric dipole polarizabilities of K, Rb, and Cs based on atom interferometer experiments presented in [Phys. Rev. A 2015, 92, 052513] but now re-analyzed with new calibrations for the magnitude and geometry of the applied electric field gradient. The resulting polarizability values did not change, but the uncertainties were significantly reduced. Then we interpret several measurements of alkali metal atomic polarizabilities in terms of atomic os...

  17. CO2 Extraction from Ambient Air Using Alkali-Metal Hydroxide Solutions Derived from Concrete Waste and Steel Slag

    Science.gov (United States)

    Stolaroff, J. K.; Lowry, G. V.; Keith, D. W.

    2003-12-01

    To mitigate global climate change, deep reductions in CO2 emissions are required in the coming decades. Carbon sequestration will play a crucial role in this reduction. Early adoption of carbon sequestration in low-cost niche markets will help develop the technology and experience required for large-scale deployment. One such niche may be the use of alkali metals from industrial waste streams to form carbonate minerals, a safe and stable means of sequestering carbon. In this research, the potential of using two industrial waste streams---concrete and steel slag---for sequestering carbon is assessed. The scheme is outlined as follows: Ca and Mg are leached with water from a finely ground bed of steel slag or concrete. The resulting solution is sprayed through air, capturing CO2 and forming solid carbonates, and collected. The feasibility of this scheme is explored with a combination of experiments, theoretical calculations, cost accounting, and literature review. The dissolution kinetics of steel slag and concrete as a function of particle size and pH is examined. In stirred batch reactors, the majority of Ca which dissolved did so within the first hour, yielding between 50 and 250 (mg; Ca)/(g; slag) and between 10 and 30 (mg; Ca)/(g; concrete). The kinetics of dissolution are thus taken to be sufficiently fast to support the type of scheme described above. As proof-of-concept, further experiments were performed where water was dripped slowly through a stagnant column of slag or concrete and collected at the bottom. Leachate Ca concentrations in the range of 15 mM were achieved --- sufficient to support the scheme. Using basic physical principles and numerical methods, the quantity of CO2 captured by falling droplets is estimated. Proportion of water loss and required pumping energy is similarly estimated. The results indicate that sprays are capable of capturing CO2 from the air and that the water and energy requirements are tractable. An example system for

  18. Calculation of van der Walls coefficients of alkali metal clusters by hydrodynamic approach to time-dependent density-functional theory

    CERN Document Server

    Banerjee, A; Banerjee, Arup; Harbola, Manoj K.

    2004-01-01

    In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waal coefficients $C_{6}$ and $C_{8}$ of alkali-metal clusters of various sizes including very large clusters. Such calculation becomes computationally very demanding in the orbital-based Kohn-Sham formalism, but quite simple in the hydrodynamic approach. We show that for interactions between the clusters of same sizes, $C_{6}$ and $C_{8}$ sale as the sixth and the eighth power of the cluster radius rsepectively, and approach the respective classically predicted values for the large size clusters.

  19. Comparative and complementary characterization of precipitate microstructures in Al-Mg-Si(-Li) alloys by transmission electron microscopy, energy dispersive X-ray spectroscopy and atom probe tomography

    Energy Technology Data Exchange (ETDEWEB)

    Koshino, Yuki [Department of Mechanical Engineering and Materials Science, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan); Kozuka, Masaya [Materials Research Laboratory, Kobe Steel, Ltd., 1-5-5 Takatsukadai, Nishi-ku, Kobe 651-2271 (Japan); Hirosawa, Shoichi, E-mail: hirosawa@ynu.ac.jp [Department of Mechanical Engineering and Materials Science, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan); Aruga, Yasuhiro [Materials Research Laboratory, Kobe Steel, Ltd., 1-5-5 Takatsukadai, Nishi-ku, Kobe 651-2271 (Japan)

    2015-02-15

    Highlights: • Microalloying addition of Li enhances the age-hardening response of Al-Mg-Si alloys. • Size and number density of nanoclusters or precipitates are increased by Li addition. • Mg and Si contents within the aggregates are inversely decreased by Li addition. • Microalloying Li accelerates heterogeneous nucleation of such Mg-Si aggregates. - Abstract: In this study, comparative and complementary characterization of precipitate microstructures by transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDS) and atom probe tomography (APT) has been performed for Al-0.55 wt%Mg-0.89 wt%Si(-0.043 wt%Li) alloys aged at 433 K for 1.2 ks (under aging) and 36 ks (peak aging). Quantitative estimation of nanometer-scale clusters (nanoclusters) and β″ precipitates by TEM and APT revealed that microalloying addition of Li increases the size and number density of these Mg-Si aggregates, resulting in the enhanced age-hardening response. Positive evidence by APT for the segregation of Li suggests that heterogeneous nucleation of such Mg-Si aggregates with the aid of Li is attributed to the modified precipitate microstructures and thus improved mechanical strength of this alloy system.

  20. True atomic-scale imaging of a spinel Li{sub 4}Ti{sub 5}O{sub 12}(111) surface in aqueous solution by frequency-modulation atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kitta, Mitsunori, E-mail: m-kitta@aist.go.jp; Kohyama, Masanori [Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology, 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577 (Japan); Onishi, Hiroshi [Department of Chemistry, Graduate School of Science, Kobe University 1-1 Rokkodai, Nada, Kobe 657-8501 (Japan)

    2014-09-15

    Spinel-type lithium titanium oxide (LTO; Li{sub 4}Ti{sub 5}O{sub 12}) is a negative electrode material for lithium-ion batteries. Revealing the atomic-scale surface structure of LTO in liquid is highly necessary to investigate its surface properties in practical environments. Here, we reveal an atomic-scale image of the LTO(111) surface in LiCl aqueous solution using frequency-modulation atomic force microscopy. Atomically flat terraces and single steps having heights of multiples of 0.5 nm were observed in the aqueous solution. Hexagonal bright spots separated by 0.6 nm were also observed on the flat terrace part, corresponding to the atomistic contrast observed in the ultrahigh vacuum condition, which suggests that the basic atomic structure of the LTO(111) surface is retained without dramatic reconstruction even in the aqueous solution.

  1. Gallium phosphide as a new material for anodically bonded atomic sensors

    Directory of Open Access Journals (Sweden)

    Nezih Dural

    2014-08-01

    Full Text Available Miniaturized atomic sensors are often fabricated using anodic bonding of silicon and borosilicate glass. Here we describe a technique for fabricating anodically bonded alkali-metal cells using GaP and Pyrex. GaP is a non-birefringent semiconductor that is transparent at alkali-metal resonance wavelengths, allowing new sensor geometries. GaP also has a higher thermal conductivity and lower He permeability than borosilicate glass and can be anodically bonded below 200 °C, which can also be advantageous in other vacuum sealing applications.

  2. Calculation of Interaction Parameters from Immiscible Phase Diagram of Alkali Metal or Alkali Earth Metal-Halide System by Means of Subregular Solution Model

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    In this paper, the interaction parameters in the subregular solution model, λ1 and λ2, are regarded as a linear function of temperature, T. Therefore, the molar excess Gibbs energy of A-B binary system may be reexpressed as follows: The calculation of the model parameters, λ11, λ12, λ21 and λ22, was carried out numerically from the phase diagrams for 11 alkali metal-alkali halide or alkali earth metal-halide systems.In addition, artificial neural network trained by known data has been used to predict the values of these model parameters. The predicted results are in good agreement with the.calculated ones. The applicability of the subregular solution model to the alkali metal-alkali halide or alkali earth metal-halide systems were tested by comparing the available experimental composition along the boundary of miscibility gap with the calculated ones which were obtained by using genetic algorithm. The good agreement between the calculated and experimental results across the entire liquidus is valid evidence in support of the model.

  3. Binding energy referencing for XPS in alkali metal-based battery materials research (I): Basic model investigations

    Energy Technology Data Exchange (ETDEWEB)

    Oswald, S., E-mail: s.oswald@ifw-dresden.de

    2015-10-01

    Highlights: • We point to a not seriously solved conflict in energy scale referencing of Li metal samples in XPS. • Model experiments at Li-, Na-metal and Li-doped HOPG samples were used to classify the effects. • Binding energy shifts up to 3 eV are observed when the alkaline metal is present in metallic state. • A phenomenological explanation based on an electrostatic interaction is suggested. • Consequences for energy scale correction depending on the kind of surface species are followed. - Abstract: For the investigation of chemical changes in Li- and Na-ion battery electrode systems, X-ray photoelectron spectroscopy (XPS) is a well-accepted method. Charge compensation and referencing of the binding energy (BE) scale is necessary to account for the involved mostly non-conducting species. Motivated by a conflict in energy scale referencing of Li-metal samples discussed earlier by several authors, further clarifying experimental results on several Li containing reference materials are presented and extended by similar experiments for Na. When correlating the peak positions of characteristic chemical species in all the different prepared model sample states, there seems to be a systematic deviation in characteristic binding energies of several eV if lithium is present in its metallic state. Similar results were found for sodium. The observations are furthermore confirmed by the implementation of inert artificial energy reference material, such as implanted argon or deposited gold. The behavior is associated with the high reactivity of metallic lithium and a phenomenological explanation is proposed for the understanding of the observations. Consequences for data interpretation in Li-ion battery research will be discussed for various applications in part (II)

  4. Single-atom electron energy loss spectroscopy of light elements

    OpenAIRE

    Senga, Ryosuke; Suenaga, Kazu

    2015-01-01

    Light elements such as alkali metal (lithium, sodium) or halogen (fluorine, chlorine) are present in various substances and indeed play significant roles in our life. Although atomic behaviours of these elements are often a key to resolve chemical or biological activities, they are hardly visible in transmission electron microscope because of their smaller scattering power and higher knock-on probability. Here we propose a concept for detecting light atoms encaged in a nanospace by means of e...

  5. The prospects of sympathetic cooling of NH molecules with Li atoms

    CERN Document Server

    Wallis, Alisdair O G; Zuchowski, Piotr S \\; Hutson, Jeremy M

    2010-01-01

    We calculate the quartet potential energy surface for Li+NH and use it to calculate elastic and spin-relaxation cross sections for collisions in magnetically trappable spin-stretched states. The potential is strongly anisotropic but spin-relaxation collisions are still suppressed by centrifugal barriers when both species are in spin-stretched states. In the ultracold regime, both the elastic and inelastic cross sections fluctuate dramatically as the potential is varied because of Feshbach resonances. The potential-dependence is considerably reduced at higher energies. The major effect of using an unconverged basis set in the scattering calculations is to shift the resonances without changing their general behaviour. We have calculated the ratio of elastic and spin-relaxation cross sections, as a function of collision energy and magnetic field, for a variety of potential energy surfaces. Most of the surfaces produce ratios that are favorable for sympathetic cooling, at temperatures below about 20 mK.

  6. Semiclassical Calculation of Recurrence Spectra of Li Rydberg Atom in Crossed Electric and Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    WANGDe-Hua; DINGShi-Liang

    2003-01-01

    Closed-orbit theory is a semiclassical technique for explaining the spectra of Rydberg atoms in external fields. Using the dosed-orblt theory and classical perturbation theory, we calculate the scaled recurrence spectra of Lithium atom in magnetic field plus a weak perpendicular electric field. The results show when the crossed electric field is added, the recurrence spectra are weakened greatly. As the scaled electric field f increases, the peaks of the recurrence spectra lose strength. Some recurrences are very sensitive and fall off rapidly as f increases, others persist till much higher f. As the electric field is stronger, some of the peaks revive. This phenomenon, caused by the interference among the electron waves that return to the nucleus, can be computed from the azimuthal dependence of the classical closed orbits.

  7. Semiclassical Calculation of Recurrence Spectra of Li Rydberg Atom in Crossed Electric and Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    WANG De-Hua; DING Shi-Liang

    2003-01-01

    Closed-orbit theory is a semiclassical technique for explaining the spectra of Rydberg atoms in external fields. Using the closed-orbit theory and classical perturbation theory, we calculate the scaled recurrence spectra of Lithium atom in magnetic field plus a weak perpendicular electric field. The results show when the crossed electric field is added, the recurrence spectra are weakened greatly. As the scaled electric field f increases, the peaks of the recurrence spectra lose strength. Some recurrences are very sensitive and fall off rapidly as f increases; others persist till much higher f . As the electric field is stronger, some of the peaks revive. This phenomenon, caused by the interference among the electron waves that return to the nucleus, can be computed from the azimuthal dependence of the classical closed orbits.

  8. Structure and properties of a rapidly solidified Al-Li-Mn-Zr alloy for high-temperature applications: Part II. spray atomization and deposition processing

    Science.gov (United States)

    Baram, Joseph

    1991-10-01

    A new Al-Li alloy containing 2.3 wt pct Li, 6.5 wt pct Mn, and 0.65 wt pet Zr for high-temperature applications has been processed by a rapid solidification (RS) technique (as compacts by spray atomization and deposition) and then thermomechanically treated by hot extrusion. As-received and thermomechanically treated deposits were characterized by X-ray diffraction and scanning electron microscopy (SEM). Phase analyses in the as-processed materials revealed the presence of two Mn phases (Al4Mn and Al6Mn), one Zr phase (Al3Zr), two Li phases (the stable AlLi and the metastable Al3Li), and the aAl solid solution with high excess in Mn solubility (up to close the nominal composition in the as-atomized powders). As-deposited and extruded pieces were given heating treatments at 430 °C and 530 °C. A two-step aging treatment was practiced, to check for the optimal (for tensile properties) aging procedure, which was found to be the following: solutioning at 430 °C for 1 hour and water quenching + a first-step aging at 120 °C for 12 hours + a second-step aging at 175 °C for 15 hours. The mechanical properties, at room and elevated temperatures, of the hot extruded deposits are compared, following the optimal solutioning and aging treatments. The room-temperature (RT) strength of the proposed alloy is distinctly better for the as-deposited specimens (highest yield strength, 320 MPa) than for the as-atomized (highest yield strength, 215 MPa), though less than 65 pct of the RT strength is conserved at 250 °C. Ultimate strengths are quite comparable (in the 420 to 470 MPa range). Ductilities at RTs are in the low 1.5 to 2.5 pct range and show no improvement over other Al-Li alloys.

  9. First-principles study of ternary graphite compounds cointercalated with alkali atoms (Li, Na, and K) and alkylamines towards alkali ion battery applications

    Science.gov (United States)

    Ri, Gum-Chol; Yu, Chol-Jun; Kim, Jin-Song; Hong, Song-Nam; Jong, Un-Gi; Ri, Mun-Hyok

    2016-08-01

    First-principles calculations were carried out to investigate the structural, energetic, and electronic properties of ternary graphite compounds cointercalated with alkali atoms (AM = Li, Na, and K) and normal alkylamine molecules (nCx; x = 1, 2, 3, 4), denoted as AM-nCx-GICs. From the optimization of the orthorhombic unit cells for the crystalline compounds, it was found that, with the increase in the atomic number of alkali atoms, the layer separations decrease in contrast to AM-GICs, while the bond lengths between alkali atoms and graphene layer, and nitrogen atom of alkylamine increase. The calculated formation energies and interlayer binding energies of AM-nC3-GICs indicate that the compounds is increasingly stabilized from Li to K, and the energy barriers for migration of alkali atoms suggest that alkali cation with larger ionic radius diffuses more smoothly in graphite, being similar to AM-GICs. Through the analysis of electronic properties, it was established that more extent of electronic charge is transferred from more electropositive alkali atom to the carbon ring of graphene layer, and the hybridization of valence electron orbitals between alkylamine molecules and graphene layer is occurred.

  10. Surface Passivation of MoO₃ Nanorods by Atomic Layer Deposition toward High Rate Durable Li Ion Battery Anodes.

    Science.gov (United States)

    Ahmed, B; Shahid, Muhammad; Nagaraju, D H; Anjum, D H; Hedhili, Mohamed N; Alshareef, H N

    2015-06-24

    We demonstrate an effective strategy to overcome the degradation of MoO3 nanorod anodes in lithium (Li) ion batteries at high-rate cycling. This is achieved by conformal nanoscale surface passivation of the MoO3 nanorods by HfO2 using atomic layer deposition (ALD). At high current density such as 1500 mA/g, the specific capacity of HfO2-coated MoO3 electrodes is 68% higher than that of bare MoO3 electrodes after 50 charge/discharge cycles. After 50 charge/discharge cycles, HfO2-coated MoO3 electrodes exhibited specific capacity of 657 mAh/g; on the other hand, bare MoO3 showed only 460 mAh/g. Furthermore, we observed that HfO2-coated MoO3 electrodes tend to stabilize faster than bare MoO3 electrodes because nanoscale HfO2 layer prevents structural degradation of MoO3 nanorods. Additionally, the growth temperature of MoO3 nanorods and the effect of HfO2 layer thickness was studied and found to be important parameters for optimum battery performance. The growth temperature defines the microstructural features and HfO2 layer thickness defines the diffusion coefficient of Li-ions through the passivation layer to the active material. Furthermore, ex situ high resolution transmission electron microscopy, X-ray photoelectron spectroscopy, Raman spectroscopy, and X-ray diffraction were carried out to explain the capacity retention mechanism after HfO2 coating.

  11. Effects of laser energy and wavelength on the analysis of LiFePO4 using laser assisted atom probe tomography

    International Nuclear Information System (INIS)

    The effects of laser wavelength (355 nm and 532 nm) and laser pulse energy on the quantitative analysis of LiFePO4 by atom probe tomography are considered. A systematic investigation of ultraviolet (UV, 355 nm) and green (532 nm) laser assisted field evaporation has revealed distinctly different behaviors. With the use of a UV laser, the major issue was identified as the preferential loss of oxygen (up to 10 at%) while other elements (Li, Fe and P) were observed to be close to nominal ratios. Lowering the laser energy per pulse to 1 pJ/pulse from 50 pJ/pulse increased the observed oxygen concentration to nearer its correct stoichiometry, which was also well correlated with systematically higher concentrations of 16O2+ ions. Green laser assisted field evaporation led to the selective loss of Li (∼33% deficiency) and a relatively minor O deficiency. The loss of Li is likely a result of selective dc evaporation of Li between or after laser pulses. Comparison of the UV and green laser data suggests that the green wavelength energy was absorbed less efficiently than the UV wavelength because of differences in absorption at 355 and 532 nm for LiFePO4. Plotting of multihit events on Saxey plots also revealed a strong neutral O2 loss from molecular dissociation, but quantification of this loss was insufficient to account for the observed oxygen deficiency. - Highlights: • Laser wavelength and pulse energy affect accuracy of APT analysis of LiFePO4. • Oxygen deficiency observed for UV laser; stronger at higher laser energies. • Selective loss of Li with green laser due to dc evaporation. • Saxey plots reveal prevalent formation of O2 neutrals. • Quantification of molecular dissociations cannot account for O deficiency

  12. Improved thermoelectric performance in polycrystalline p-type Bi2Te3 via an alkali metal salt hydrothermal nanocoating treatment approach

    Science.gov (United States)

    Ji, Xiaohua; He, Jian; Su, Zhe; Gothard, Nick; Tritt, Terry M.

    2008-08-01

    We report herein a proof-of-principle study of grain boundary engineering in the polycrystalline p-type Bi2Te3 system. Utilizing the recently developed hydrothermal nanocoating treatment technique, we fabricated an alkali-metal(s)-containing surface layer on the p-Bi2Te3 bulk grain, which in turn became part of the grain boundary upon hot pressing densification. Compared to the untreated bulk reference, the dimensionless figure of merit ZT has been improved by ˜30% in the Na-treated sample chiefly due to the reduced thermal conductivity, and ˜38% in the Rb-treated sample mainly owing to the improved power factor. The grain boundary phase provides a new avenue by which one can potentially decouple the otherwise inter-related electrical resistivity, Seebeck coefficient, and thermal conductivity within one thermoelectric material.

  13. 热煤气中碱金属蒸气的脱除%Removal of Alkali Metal Vapor from Hot Coal Gas

    Institute of Scientific and Technical Information of China (English)

    申文琴; 豆彬林; 邢嵘; 沙兴中

    2000-01-01

    Seven adsorbents were screened for removal of alkali metal vapor from hot coal gas. It is found that five adsorbents present higher adsorption efficiency and activated almmina shows the highest adsorption capacity. The adsorption process of activated alumina is a physical process in experimental condition.%为了清除煤燃烧或气化产生的热气体中的碱金属蒸气,筛选了7种吸附剂,发现5种吸附剂的吸附效率都能达到80%以上,其中活性氧化铝的碱容量最高,对活性氧化铝吸附机理也进行了初步探讨。

  14. Design study of a 200 MW(e) alkali metal/steam binary power plant using a coal-fired fluidized bed furnace

    Energy Technology Data Exchange (ETDEWEB)

    Samuels, G.; Graves, R. L.; Lackey, M. E.; Tudor, J. J.; Zimmerman, G. P.

    1978-04-01

    The results of a study of 200 MW(e) alkali metal/steam binary power plant using a coal-fired fluidized bed furnace are described. Both cesium and potassium were evaluated for the topping cycle working fluid and cesium was selected. The fuel used was Illinois No. 6 coal, and limestone was used as the bed sorbent material. For the reference design, the furnace operated at atmospheric pressure and the cycle conditions for the power conversion system were 1500/sup 0/F to 900/sup 0/F for the topping cycle and 2400 psi 1000/sup 0/F to 1/sup 1///sub 2/ in. Hg for the steam system. Several variations of the plant were briefly evaluated. These variations included using a supercritical steam system and using a pressurized furnace. The principal conclusions of the study are as follows: a satisfactory design of an atmospheric pressure fluidized bed furnace binary power plant was evolved which uses a variation of the conventional binary cycle which permits utilizing the full potential of the alkali metal topping cycle; the net plant efficiency (coal to busbar) of the reference system was 44.6%; the net plant efficiency of a larger system with a 3500 psi 1000/sup 0/F steam system was 46.8%; an intermediate pressure turbocharged system with a furnace pressure of 4 atm (0.4 MPa) would have many advantages in comparison to the atmospheric pressure system, including a plant efficiency about one percentage point higher than the reference design, reduced limestone requirement and potential capital cost saving; and although cost estimates were not a part of the design study, a comparison of the design of this study to that of the Energy Conversion Alternative Study (ECAS) indicates plant costs 20 to 25% less than that of the final ECAS design.

  15. Random Lasing in an Inhomogeneous and Disordered System of Cold Atoms

    CERN Document Server

    Gerasimov, L V; Havey, M D

    2015-01-01

    We consider light trapping in an amplifying medium consisting of cold alkali-metal atoms; the atomic gas plays a dual role as a scattering and as a gain medium. We perform Monte-Carlo simulations for the combined processes. In some configurations of the inhomogeneous distribution this leads to a point of instability behavior and a signature of random lasing in a cold atomic gas.

  16. Thermal and optical properties of Nd3+ doped lead zinc borate glasses—Influence of alkali metal ions

    Science.gov (United States)

    Sasi Kumar, M. V.; Rajesh, D.; Balakrishna, A.; Ratnakaram, Y. C.

    2013-04-01

    In the present investigation a new series of six different Nd3+ doped alkali and mixed alkali (Li, Na, K, Li-Na, Li-K and Na-K) heavy metal (PbO and ZnO) borate glasses were prepared using the melt quenching technique. The amorphous nature of the glass systems has been identified based on the X-ray diffraction analysis. The glass transition studies were carried out using differential scanning calorimetry (DSC). Optical properties were studied by measuring the optical absorption and near infrared luminescence spectra. The Judd-Ofelt (J-O) theory has been applied to calculate J-O intensity parameters, Ωλ (λ=2, 4 and 6) and in turn used to estimate radiative properties of certain transitions. Spectroscopic parameters such as transition probabilities (AT), branching ratios (β), radiative lifetimes (τR) and integrated absorption cross-sections (Σ) were calculated using J-O intensity parameters for all transitions. Using emission spectra, experimental branching ratios and stimulated emission cross-sections (σP) are obtained for all the observed emission transitions.

  17. Core-shell Si@TiO2 nanosphere anode by atomic layer deposition for Li-ion batteries

    Science.gov (United States)

    Bai, Ying; Yan, Dong; Yu, Caiyan; Cao, Lina; Wang, Chunlei; Zhang, Jinshui; Zhu, Huiyuan; Hu, Yong-Sheng; Dai, Sheng; Lu, Junling; Zhang, Weifeng

    2016-03-01

    Silicon (Si) has been regarded as next-generation anode for high-energy lithium-ion batteries (LIBs) due to its high Li storage capacity (4200 mA h g-1). However, the mechanical degradation and resultant capacity fade critically hinder its practical application. In this regard, we demonstrate that nanocoating of Si spheres with a 3 nm titanium dioxide (TiO2) layer via atomic layer deposition (ALD) can utmostly balance the high conductivity and the good structural stability to improve the cycling stability of Si core material. The resultant sample, Si@TiO2-3 nm core-shell nanospheres, exhibits the best electrochemical performance of all with a highest initial Coulombic efficiency and specific charge capacity retention after 50 cycles at 0.1C (82.39% and 1580.3 mA h g-1). In addition to making full advantage of the ALD technique, we believe that our strategy and comprehension in coating the electrode and the active material could provide a useful pathway towards enhancing Si anode material itself and community of LIBs.

  18. Laser-induced reversion of $\\delta^{'}$ precipitates in an Al-Li alloy: Study on temperature rise in pulsed laser atom probe

    OpenAIRE

    Khushaim, Muna; Gemma, Ryota; Al-Kassab, Talaat

    2015-01-01

    The influence of tuning the laser energy during the analyses on the resulting microstructure in a specimen utilizing an ultra-fast laser assisted atom probe was demonstrated by a case study of a binary Al-Li alloy. The decomposition parameters, such as the size, number density, volume fraction and composition of $\\delta^{'}$ precipitates, were carefully monitored after each analysis. A simple model was employed to estimate the corresponding specimen temperature for each value of the laser ene...

  19. Statistics of electron and exciton production for grazing impact of keV hydrogen atoms on a LiF(001) surface

    Science.gov (United States)

    Winter, H.; Lederer, S.; Maass, K.; Mertens, A.; Aumayr, F.; Winter, HP

    2002-08-01

    The energy loss of kilo-electronvolt hydrogen atoms for scattering from a LiF(001) surface under a grazing angle of incidence is measured in coincidence with the number of emitted electrons. The combined time-of-flight and electron number distributions show discrete features which are attributed to specific numbers for emitted electrons and production of surface excitons. The distributions are fairly well reproduced in terms of binomial distributions. The corresponding probabilities for electron and exciton production can consistently be related to a model where the formation of negative hydrogen atoms via local electron capture from halogen lattice sites is considered as a precursor for both processes.

  20. The approach to chaos in ultracold atomic and molecular physics: statistics of near-threshold bound states for Li+CaH and Li+CaF

    CERN Document Server

    Frye, Matthew D; Vaillant, Christophe L; Green, Dermot G; Hutson, Jeremy M

    2015-01-01

    We calculate near-threshold bound states for the highly anisotropic systems Li+CaH and Li+CaF and perform statistical analysis on the resulting level positions to compare with the predictions of random matrix theory. For Li+CaH with total angular momentum $J=0$ we find fully chaotic behavior in both the nearest-neighbor spacing distribution and the level number variance. However, for $J>0$ we find different behavior due to the presence of a nearly conserved quantum number. Li+CaF ($J=0$) also shows apparently reduced levels of chaotic behavior despite its stronger effective coupling. We suggest this may indicate the development of another good quantum number relating to a bending motion of the complex. However, continuously varying the rotational constant over a wide range shows unexpected structure in the degree of chaotic behavior, including a dramatic reduction around the rotational constant of CaF. This demonstrates the complexity of the relationship between coupling and chaotic behaviour.

  1. Low-energy collisions of antiprotons with atoms and molecules

    International Nuclear Information System (INIS)

    Time-dependent close-coupling calculations were performed using the impact parameter method for antiproton and proton collisions with alkali-metal atoms and hydrogen molecules. The targets are described as effective one-electron systems using appropriate model potentials. The proton data verify the employed method while the results for antiprotons improve the literature on these systems considerably. Cross sections for ionization and excitation as well as electron-energy spectra and stopping power will be presented.

  2. Alkali metal ion storage properties of sulphur and phosphorous molecules encapsulated in nanometer size carbon cylindrical pores

    Directory of Open Access Journals (Sweden)

    Yosuke Ishii

    2016-03-01

    Full Text Available We investigated the physical and chemical stabilities of sulfur and phosphorus molecules encapsulated in a mesoporous carbon (MPC and two kinds of single-walled carbon nanotubes (SWCNTs having different cylindrical pore diameters. The sublimation temperatures of sulfur molecules encapsulated in MPC and the two kinds of SWCNTs were measured by thermo-gravimetric measurements. It was found that the sublimation temperature of sulfur molecules encapsulated in SWCNTs having mean tube diameter of 1.5 nm is much higher than any other molecules encapsulated in larger pores. It was also found that the capacity fading of lithium-sulfur battery can be diminished by encapsulation of sulfur molecules in SWCNTs. We also investigated the electrochemical properties of phosphorus molecules encapsulated in SWCNTs (P@SWCNTs. It was shown that P@SWCNT can adsorb and desorb both Li and Na ions reversibly.

  3. Surface Passivation of MoO3 Nanorods by Atomic Layer Deposition Towards High Rate Durable Li Ion Battery Anodes

    KAUST Repository

    Ahmed, Bilal

    2015-06-03

    We demonstrate an effective strategy to overcome the degradation of MoO3 nanorod anodes in Lithium (Li) ion batteries at high rate cycling. This is achieved by conformal nanoscale surface passivation of the MoO3 nanorods by HfO2 using atomic layer deposition (ALD). At high current density such as 1500 mA/g, the specific capacity of HfO2 coated MoO3 electrodes is 68% higher than bare MoO3 electrodes after 50 charge/discharge cycles. After 50 charge/discharge cycles, HfO2 coated MoO3 electrodes exhibited specific capacity of 657 mAh/g, on the other hand, bare MoO3 showed only 460 mAh/g. Furthermore, we observed that HfO2 coated MoO3 electrodes tend to stabilize faster than bare MoO3 electrodes because nanoscale HfO2 layer prevents structural degradation of MoO3 nanorods. Additionally, the growth temperature of MoO3 nanorods and the effect of HfO2 layer thickness was studied and found to be important parameters for optimum battery performance. The growth temperature defines the microstructural features and HfO2 layer thickness defines the diffusion coefficient of Li–ions through the passivation layer to the active material. Furthermore, ex–situ HRTEM, X–ray photoelectron spectroscopy (XPS), Raman spectroscopy and X–ray diffraction was carried out to explain the capacity retention mechanism after HfO2 coating.

  4. Atoms

    Institute of Scientific and Technical Information of China (English)

    刘洪毓

    2007-01-01

    Atoms(原子)are all around us.They are something like the bricks (砖块)of which everything is made. The size of an atom is very,very small.In just one grain of salt are held millions of atoms. Atoms are very important.The way one object acts depends on what

  5. Low-dimensional coordination polymeric structures in alkali metal complex salts of the herbicide (2,4-dichlorophenoxy)acetic acid (2,4-D).

    Science.gov (United States)

    Smith, Graham

    2015-02-01

    The Li, Rb and Cs complexes with the herbicide (2,4-dichlorophenoxy)acetic acid (2,4-D), namely poly[[aqua[μ3-(2,4-dichlorophenoxy)acetato-κ(3)O(1):O(1):O(1')]lithium(I)] dihydrate], {[Li(C8H5Cl2O3)(H2O)]·2H2O}n, (I), poly[μ-aqua-bis[μ3-(2,4-dichlorophenoxy)acetato-κ(4)O(1):O(1'):O(1'),Cl(2)]dirubidium(I)], [Rb2(C8H5Cl2O3)2(H2O)]n, (II), and poly[μ-aqua-bis[μ3-(2,4-dichlorophenoxy)acetato-κ(5)O(1):O(1'):O(1'),O(2),Cl(2)]dicaesium(I)], [Cs2(C8H5Cl2O3)2(H2O)]n, (III), respectively, have been determined and their two-dimensional polymeric structures are described. In (I), the slightly distorted tetrahedral LiO4 coordination involves three carboxylate O-atom donors, of which two are bridging, and a monodentate aqua ligand, together with two water molecules of solvation. Conjoined six-membered ring systems generate a one-dimensional coordination polymeric chain which extends along b and interspecies water O-H...O hydrogen-bonding interactions give the overall two-dimensional layers which lie parallel to (001). In hemihydrate complex (II), the irregular octahedral RbO5Cl coordination about Rb(+) comprises a single bridging water molecule which lies on a twofold rotation axis, a bidentate O(carboxy),Cl-chelate interaction and three bridging carboxylate O-atom bonding interactions from the 2,4-D ligand. A two-dimensional coordination polymeric layer structure lying parallel to (100) is formed through a number of conjoined cyclic bridges, including a centrosymmetric four-membered Rb2O2 ring system with an Rb...Rb separation of 4.3312 (5) Å. The coordinated water molecule forms intralayer aqua-carboxylate O-H...O hydrogen bonds. Complex (III) comprises two crystallographically independent (Z' = 2) irregular CsO6Cl coordination centres, each comprising two O-atom donors (carboxylate and phenoxy) and a ring-substituted Cl-atom donor from the 2,4-D ligand species in a tridentate chelate mode, two O-atom donors from bridging carboxylate groups and one from a

  6. Structure and properties of a rapidly solidified Al-Li-Mn-Zr Alloy for high-temperature applications: Part I. inert gas atomization processing

    Science.gov (United States)

    Ruhr, Michael; Baram, Joseph

    1991-10-01

    A new Al-Li alloy containing 2.3 wt pct Li, 6.5 wt pct Mn, and 0.65 wt pet Zr, for high-temperature applications, has been processed by a rapid solidification (RS) technique (as powders by inert gas atomization) and then thermomechanically treated by hot isostatic pressing (hipping) and hot extrusion. As-received and thermomechanically treated powders (of various size fractions) were characterized by X-ray diffraction and scanning and transmission electron microscopy (SEM and TEM, respectively). Phase analyses in the as-processed materials revealed the presence of two Mn phases (Al4Mn and Al6Mn), one Zr phase (Al3Zr), two Li phases (the stable AlLi and the metastable Al3Li), and the αAl solid solution with high excess in Mn solubility (up to close the nominal composition in the as-atomized powders). Extruded pieces were solutionized at 370 °C and 530 °C for various soaking times (2 to 24 hours). A variety of aging treatments was practiced to check for the optimal (for tensile properties) aging procedure, which was found to be the following: solutioning at 370 °C for 2 hours and water quenching + 1 pct mechanical stretching + one step aging at 120 °C for 3 hours. The mechanical properties, at room and elevated temperatures, of the “hipped” and hot extruded powders are compared following the optimal solutioning and aging treatments. The results indicate that Mn is indeed a favorable alloying element for rapidly solidified Al-Li alloys to retain about 85 to 95 pct of the room-temperature tensile properties even at 250 °C, though room-temperature strength is not satisfactory in itself. However, specific moduli are by 20 to 25 pet higher than those of the 2024 series duralumin-type alloys. Ductilities at room temperatures are in the low 1 to 2.5 pct range and show no improvement over other Al-Li alloys.

  7. Structure Refinement of Cs-rich Na-Li Beryl and Analysis of Its Typomorphic Characteristics of Configurations

    Institute of Scientific and Technical Information of China (English)

    LIU Yan; DENG Jun; LI Guowu; SHI Guanghai

    2007-01-01

    The tabular beryl found in Huya Country, Sichuan Province is a rare and special member among beryls. Chemical analysis reveals that the beryl is a new type of Cs-rich Na-Li beryl, and the content of alkalis (Li2O, Na2O, K2O, Rb2O, Cs2O) is up to 2.41%. The CCD system on the SMART APEX four circle single crystal diffractometer was used in this experiment to determine the structure of the sample accurately. The beryl belongs to the hexagonal system; its space group is P6/mcc. The dimensions of the unit cell are as follows: a = 0.91961(3) nm, c = 0.91969(7) nm, c/a= 1.0000, V= 0.67357nm3, γ = 120°, a = 90°, β = 90°. The accurate atomic coordinates of alkali metal ions and other crystallographic parameters are also obtained: Z = 2, the calculated density D = 2.754 g/cm3 and final R ( Ⅰ> 2 σ (Ⅰ))= 0.046 for 5597 reflections. The crystal structure was described by coordination polyhedron. Based on the data gained, a three-dimensional graph of the crystal structure of tabular beryl was made with the ATOMS 6.0 software. The refinement of crystal structure indicates that there are two main reasons for the cause of the tabular configuration: (1) The substitution of Be by Li into the tetrahedral framework weakened the stacked six-sided rings [Si6O1s]12- of the tetrahedral Si; (2) Alkalis (mainly Na and Cs) are too large to substitute in four-fold or six-fold coordination within the structure and are accommodated in the vacant channel. The accommodation of these alkalis strengthened the structure of six-sided rings of the tetrahedral Si. And other alkali metal ions and free volatile molecules such as H2O and CO2 occupy variable positions in the channel. The equation of the electrovalence is Li++Na+→Be2+. According to structural and compositional differences, the monoclinic crystal of tabular beryl is considered to be a new member of the beryl group. Chemical constraints of the environment, namely, the bulk-rock chemistry and the fluid-phase composition and

  8. Effects of Laser Energy and Wavelength on the Analysis of LiFePO4 Using Laser Assisted Atom Probe Tomography

    Energy Technology Data Exchange (ETDEWEB)

    Santhanagopalan, Dhamodaran; Schreiber, Daniel K.; Perea, Daniel E.; Martens, Rich; Janssen, Yuri; Kalifah, Peter; Meng, Ying S.

    2015-01-21

    The effects of laser wavelength (355 nm and 532 nm) and laser pulse energy on the quantitative accuracy of atom probe tomography (APT) examinations of LiFePO4 (LFP) are considered. A systematic investigation of ultraviolet (UV, 355 nm) and green (532 nm) laser assisted APT of LFP has revealed distinctly different behaviors. With the use of UV laser the major issue was identified as the preferential loss of oxygen (up to 10 at. %) while other elements (Li, Fe and P) were observed to be close to nominal ratios. Lowering the laser energy per pulse to 1 pJ increased the observed oxygen concentration to near its correct stoichiometry and was well correlated with systematically higher concentrations of 16O2+ ions. This observation supports the premise that lower laser energies lead to a higher probability of oxygen molecule ionization. Conversely, at higher laser energies the resultant lower effective electric field reduces the probability of oxygen molecule ionization. Green laser assisted field evaporation led to the selective loss of Li (~50% deficiency) and correct ratios of the remaining elements, including the oxygen concentration. The loss of Li is explained by selective dc evaporation of lithium between laser pulses and relatively negligible oxygen loss as neutrals during green-laser pulsing. Lastly, plotting of multihit events on a Saxey plot for the straight-flight path data (green laser only) revealed a surprising dynamic recombination process for some molecular ions mid-flight.

  9. Thermal and optical properties of Nd{sup 3+} doped lead zinc borate glasses—Influence of alkali metal ions

    Energy Technology Data Exchange (ETDEWEB)

    Sasi Kumar, M.V.; Rajesh, D.; Balakrishna, A. [Department of Physics, Sri Venkateswara University, Tirupati 517502 (India); Ratnakaram, Y.C., E-mail: ratnakaramsvu@gmail.com [Department of Physics, Sri Venkateswara University, Tirupati 517502 (India)

    2013-04-15

    In the present investigation a new series of six different Nd{sup 3+} doped alkali and mixed alkali (Li, Na, K, Li–Na, Li–K and Na–K) heavy metal (PbO and ZnO) borate glasses were prepared using the melt quenching technique. The amorphous nature of the glass systems has been identified based on the X-ray diffraction analysis. The glass transition studies were carried out using differential scanning calorimetry (DSC). Optical properties were studied by measuring the optical absorption and near infrared luminescence spectra. The Judd–Ofelt (J–O) theory has been applied to calculate J–O intensity parameters, Ω{sub λ} (λ=2, 4 and 6) and in turn used to estimate radiative properties of certain transitions. Spectroscopic parameters such as transition probabilities (A{sub T}), branching ratios (β), radiative lifetimes (τ{sub R}) and integrated absorption cross-sections (Σ) were calculated using J–O intensity parameters for all transitions. Using emission spectra, experimental branching ratios and stimulated emission cross-sections (σ{sub P}) are obtained for all the observed emission transitions.

  10. Thermal and optical properties of Nd3+ doped lead zinc borate glasses—Influence of alkali metal ions

    International Nuclear Information System (INIS)

    In the present investigation a new series of six different Nd3+ doped alkali and mixed alkali (Li, Na, K, Li–Na, Li–K and Na–K) heavy metal (PbO and ZnO) borate glasses were prepared using the melt quenching technique. The amorphous nature of the glass systems has been identified based on the X-ray diffraction analysis. The glass transition studies were carried out using differential scanning calorimetry (DSC). Optical properties were studied by measuring the optical absorption and near infrared luminescence spectra. The Judd–Ofelt (J–O) theory has been applied to calculate J–O intensity parameters, Ωλ (λ=2, 4 and 6) and in turn used to estimate radiative properties of certain transitions. Spectroscopic parameters such as transition probabilities (AT), branching ratios (β), radiative lifetimes (τR) and integrated absorption cross-sections (Σ) were calculated using J–O intensity parameters for all transitions. Using emission spectra, experimental branching ratios and stimulated emission cross-sections (σP) are obtained for all the observed emission transitions

  11. Diode laser spectroscopy of NaD, KD, RbD, and CsD: determination of the mass independent parameters and mass scaling coefficients of the alkali metal hydrides

    International Nuclear Information System (INIS)

    The infrared spectrum of the monodeuterides of the alkali metals, sodium, potassium, rubidium, and cesium have been measured with a nominal accuracy of ±0.001 cm-1 using a diode laser spectrometer. Spectral lines of both the fundamental and the first hot band were observed for all the deuterides except RbD where only the fundamental was measured. The accuracy of previously published data on KH was also improved. Combination of these new data with similar results obtained previously for the equivalent monohydrides allowed the determination of a set of mass-independent parameters and mass-scaling coefficients for the hydrides of all of the alkali metals. This has allowed the relative magnitudes of the parameters to be compared for the first time. The results indicate that non-adiabatic effects are most prevalent in CsH. (orig.)

  12. Dipole Polarizability of Alkali-Metal (Na, K, Rb) - Alkaline-Earth-Metal (Ca,Sr) Polar molecules - Prospects of Alignment

    CERN Document Server

    Gopakumar, Geetha; Hada, Masahiko; Kajita, Masatoshi

    2014-01-01

    Electronic open-shell ground-state properties of selected alkali-metal (AM) - alkaline-earth-metal (AEM) polar molecules are investigated. We determine potential energy curves of the 2{\\Sigma}+ ground state at the coupled-cluster singles and doubles with partial triples (CCSD(T)) level of electron correlation. Calculated spectroscopic constants for the isotopes (23Na, 39K, 85Rb) - (40Ca, 88Sr) are compared with available theoretical and experimental results. The variation of the permanent dipole moment (PDM), average dipole polarizability, and polarizability anisotropy with internuclear distance is determined using finite-field perturbation theory at the CCSD(T) level. Owing to moderate PDM (KCa: 1.67 D, RbCa: 1.75 D, KSr: 1.27 D, RbSr: 1.41 D) and large polarizability anisotropy (KCa: 566 a.u., RbCa: 604 a.u., KSr: 574 a.u., RbSr: 615 a.u.), KCa, RbCa, KSr, and RbSr are potential candidates for alignment and orientation in combined intense laser and external static electric fields.

  13. I3-/I- Redox Behavior of Alkali-metal Iodide Complexes with Crown Ether/Cryptand Macrocycles and Their Applications to Dye-sensitized Solar Cells

    Institute of Scientific and Technical Information of China (English)

    史成武; 戴松元; 王孔嘉; 潘旭; 郭力; 胡林华; 孔凡太

    2005-01-01

    In this article, the I3-/I- redox behavior in 3-methoxypropionitrile (MePN) containing alkali-metal iodide complexes with crown ether and crypt,and macrocycles was studied by cyclic voltammetry. It was found that the apparent diffusion coefficient D values of triiodide and iodide ions correlate with cations. D values of triiodide follow the order: 1,2-dimethyl-3-propylimidazolium cation (DMPI+)>[Na belong to 15-C-5]+ (the mathematical symbol of inclus ions belong to, was used to indicate Na+ included in 15-C-5)> [K belong to 18-C-6]+> [Na belog to 2.2.1-cryptand]+ and those of iodide ionsfollow the order: [Na belong to 2.2.1-cryptand]+ > [Na belong to 15-C-5]+≈[K belong to 18-C-6]+ > DMPI+. The photovoltaic performances of dye-sensitized solar cells (DSC) with these complexes were compared with those containing 1,2-dimethyl-3-propylimidazolium iodide (DMPII) in MePN. It shows that DSC with these complexes gave a little higher short photocurrent intensity and lower fill factor than those with DMPII, which is consistent with D values of triiodide and iodide ions. Moreover, solvents played an important role for the photo-electric conversion efficiency of DSC. The photo-electric conversion efficiency of DSC with DMPII is higher than that with [K belong to 18-C-6]I in MePN, while in ACN, it shows a little difference.

  14. Laser-induced reversion of $\\delta^{'}$ precipitates in an Al-Li alloy: Study on temperature rise in pulsed laser atom probe

    CERN Document Server

    Khushaim, Muna; Al-Kassab, Talaat

    2015-01-01

    The influence of tuning the laser energy during the analyses on the resulting microstructure in a specimen utilizing an ultra-fast laser assisted atom probe was demonstrated by a case study of a binary Al-Li alloy. The decomposition parameters, such as the size, number density, volume fraction and composition of $\\delta^{'}$ precipitates, were carefully monitored after each analysis. A simple model was employed to estimate the corresponding specimen temperature for each value of the laser energy. The results indicated that the corresponding temperatures for the laser energy in the range of 10 to 80 pJ are located inside the miscibility gap of the binary Al-Li phase diagram and fall into the metastable equilibrium field. In addition, the corresponding temperature for a laser energy of 100 pJ was in fairly good agreement with reported range of $\\delta^{'}$ solvus temperature, suggesting a result of reversion upon heating due to laser pulsing.

  15. Spinel LiMn2O4 Crystal Structure and Lithium Ion-Sieve Property of H+/Li+ Exchange%尖晶石型LiMn2O4晶体结构及锂离子筛H+/Li+交换性质研究

    Institute of Scientific and Technical Information of China (English)

    刘肖丽; 杨立新; 邬赛祥; 李芬

    2012-01-01

    The crystal structures and properties of spinel-type LiMn2O4 and lithium ion-sieve HMn2O4 were investigated by using the plane-wave ultrasoft pseudopotential and the generalized gradient approximation based on density functional theory. The PW91 functional was the most beneficial. HMn2O4 unit cell contracted after Li+ was substituted by H+, the lattice constant decreased to 0.799 nm from 0.823 nm of LiMn2O4, and the XRD peaks also obviously shifted toward high angle correspondingly. According to the XRD analyses of homologous lattice atoms, we concluded that two elements Mn and 0 play a decisive role in the XRD mode and intensity. Among them, Li presents +1 valence and is completely ionized, and can be exchanged by H+ thoroughly; while H displays the mutual connections of electron clouds with ambient 0 in the isoelectronic density map, and only takes 0.42 positive charge. Atomic partial densities of states show that the strong covalent bonding between Mn-0 is mainly attributed to the orbital overlap of Mn-d and O-p between -7.3~-1.6 eV below the Fermi level, and forms the hole tunnels of framework that are beneficial to ion exchange. The volumes of lattice point and hole polyhedrons comply with the following sequences: V8a>V48f>V8b, V16c>16d, V16c>V48f· Li+ is most apt to migrate to an adjacent 16c position, and alkali metal ion exchanges are subjected to the limitation of ionic radius and the size of acting energy.%采用密度泛函理论平面波超软赝势和广义梯度近似法对尖晶石型LiMn2O4及其锂离子筛HMn2O4的晶体结构和性质进行了从头计算.PW91泛函最为有效,Li+被H+取代后HMn2O4晶胞收缩,点阵常数从LiMn2O4的0.823 nm减小至0.799 nm,其XRD峰也相应向高角度方向明显位移.经同种格点原子的XRD分析表明,Mn、O两元素对XRD方式和强度起着决定作用.其中Li呈+1价完全离子化,可被H+彻底交换,H与周围O在等电子密度图中呈现电子云相互连接,只带有0.42个正电荷.

  16. Theoretical Penning electron-energy distributions for alkali-metal atoms: He(2 /sup 1,3/S) collisions with sodium and potassium

    Energy Technology Data Exchange (ETDEWEB)

    Padial, N. T.; Cohen, J. S.; Martin, R. L.; Lane, N. F.

    1989-07-01

    Penning electron-energy distributions are calculated for collisions ofHe(2 /sup 1/S) and He(2 /sup 3/S) with sodium and potassiumatoms. The formulation is in terms of quantum-mechanical wave functions, whichare determined using previously published complex potentials for the initialstates and available experimental or presently calculated Hartree-Fockpotential curves for the final state. Sensitivities to these potentials aretested. The mechanisms for the observed energy structure are analyzed, and theeffects of experimental finite energy resolution and collisional velocityspread on the structure are shown.

  17. Analysis on Alkali Metal Migration Law in Process of Eucalyptus Branches Direct Combustion%桉树枝直燃利用过程中碱金属迁移规律分析

    Institute of Scientific and Technical Information of China (English)

    韦威; 廖艳芬; 陈拓; 马晓茜; 杨云金; 余勇强

    2014-01-01

    For knowing alkali metal migration law in eucalyptus branches burned in some biomass power plant,this paper studies it by combustion experiment.The experimental sample is eucalyptus branch particle with grain size of 1 80μm which is used for repeat combustion experiment in pipe burner in order to get residual samples under different temperatures and with different combustion time.By proximate analysis on residual samples,it is able to get combustion laws of volatiles and fixed carbon.The experimental result shows that volatility of alkali metal in eucalyptus branches is very strong and there is 87%potassium released into gas phase in process of high temperature burning.Meanwhile,precipitation of alkali metal is speeding up with increase of temperature and precipitation volume dose is increasing with temperature and stop time.In addition,tak-ing kaolin as additive,it conducts quantitative analysis on its impact on retention rate of alkali metal in ash.The analysis re-sult indicates that kaolin has very good retention role for alkali metal in eucalyptus branches and retention effect of 5% kao-lin is the best.%为了解某生物质电厂燃用的桉树枝的碱金属迁移规律,对其进行了燃烧实验研究。实验样品为粒径180μm的桉树枝颗粒,在管式燃烧器中进行燃烧重复实验,获得不同温度和燃烧时间下的残留物样品,然后对残留物进行工业分析,获得挥发分、固定碳的燃烧规律;实验结果表明桉树枝碱金属挥发性很强,高温燃尽时有87%的钾释放进入气相,碱金属的析出随温度的增高而加快,析出总量也随温度和停留时间而增加。另外,以高岭土作为添加剂,定量分析了其对桉树枝碱金属在灰渣中的固留率的影响,分析结果表明高岭土对桉树枝的碱金属有很好固留作用,5%的高岭土添加量固留效果最佳。

  18. 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 [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Zheng, Jianming [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lv, Dongping [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wei, Yi [Peking Univ., Beijing (China); Zheng, Jiaxin [Peking Univ., Beijing (China); Wang, Zhiguo [Univ. of Electronic Science and Technology of China, Chengdu (China); Kuppan, Saravanan [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Yu, Jianguo [Idaho National Lab. (INL), Idaho Falls, ID (United States); Luo, Langli [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Edwards, Danny J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Olszta, Matthew J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Amine, Khalil [Argonne National Lab. (ANL), Argonne, IL (United States); Liu, Jun [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Xiao, Jie [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Pan, Feng [Peking Univ., Beijing (China); Chen, Guoying [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Zhang, Jiguang [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wang, Chong M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    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.

  19. Recommended atomic data for collisional-radiative model of Li-like ions and gain calculation for Li-like Al ions in the recombining plasma

    Energy Technology Data Exchange (ETDEWEB)

    Nishikawa, T. [Okayama Univ. (Japan). Faculty of Engineering; Kawachi, T.; Nishihara, K.; Fujimoto, T.

    1995-09-01

    We have assessed atomic data for lithium-like ions for the purpose of constructing a reliable collisional-radiative model. We show several examples of the atomic data for aluminum and oxygen ions, and comparison of data from several sources is done in detail. For ions with nuclear charge z, the scaling formulas and fitting parameters, which are based on the data of oxygen ions, are presented. By use of these data, we have constructed two collisional-radiative models: the one for aluminum ions and the one for ions according to the scaling for z. The population inversion and the amplification gain of the soft x-ray laser lines in the recombining aluminum plasma are calculated for several electron temperatures. We also examine the effects of ion collisions for {Delta}n=0 transitions on the excited level populations.

  20. New hypodiphosphates of the alkali metals: Synthesis, crystal structure and vibrational spectra of the hypodiphosphates(IV) M{sub 2}[(H{sub 2}P{sub 2}O{sub 6})(H{sub 4}P{sub 2}O{sub 6})] (M=Rb and Cs)

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Peng [Institut fuer Anorganische und Analytische Chemie der TU Clausthal, Paul-Ernst-Strasse 4, D-38678 Clausthal-Zellerfeld (Germany); Wiegand, Thomas; Eckert, Hellmut [Institut fuer Physikalische Chemie and Graduate School of Chemistry, Westfaelische Wilhelms-Universitaet Muenster, Corrensstr. 28/30, D-48149 Muenster (Germany); Gjikaj, Mimoza, E-mail: mimoza.gjikaj@tu-clausthal.de [Institut fuer Anorganische und Analytische Chemie der TU Clausthal, Paul-Ernst-Strasse 4, D-38678 Clausthal-Zellerfeld (Germany)

    2012-10-15

    The new hypodiphosphates(IV) Rb{sub 2}[(H{sub 2}P{sub 2}O{sub 6})(H{sub 4}P{sub 2}O{sub 6})] (1) and Cs{sub 2}[(H{sub 2}P{sub 2}O{sub 6})(H{sub 4}P{sub 2}O{sub 6})] (2) were synthesized by soft chemistry reactions from aqueous solutions of hypophosphoric acid and the corresponding heavy alkali-metal carbonates. Their crystal structures were determined by single crystal X-ray diffraction. Both compounds crystallize isotypic in the triclinic space group P-1 with one formula unit in the unit cell. The structures are built up by discrete (H{sub 2}P{sub 2}O{sub 6}){sup 2-} and (H{sub 4}P{sub 2}O{sub 6}) units in staggered conformation for the P{sub 2}O{sub 6} skeleton and the corresponding alkali-metal cations. In the (H{sub 2}P{sub 2}O{sub 6}){sup 2-} ion the hydrogen atoms are in a 'trans-trans' conformation. O{center_dot}H-O hydrogen bonds between the (H{sub 2}P{sub 2}O{sub 6}){sup 2-} and (H{sub 4}P{sub 2}O{sub 6}) groups consolidate the structures into a three-dimensional network. The FT-Raman and {sup 31}P and {sup 1}H and MAS NMR spectra of the title compounds have been recorded and interpreted, especially with respect to their assignment to the (H{sub 2}P{sub 2}O{sub 6}){sup 2-} and (H{sub 4}P{sub 2}O{sub 6}) groups. Thermogravimetric data of 2 have been interpreted in terms of a thermal decomposition model. - Graphical Abstract: The layered compounds Rb{sub 2}[(H{sub 2}P{sub 2}O{sub 6})(H{sub 4}P{sub 2}O{sub 6})] and Cs{sub 2}[(H{sub 2}P{sub 2}O{sub 6})(H{sub 4}P{sub 2}O{sub 6})] have been synthesized and investigated. Both crystallize isotypic. The structures are built up by discrete (H{sub 2}P{sub 2}O{sub 6}){sup 2-} and (H{sub 4}P{sub 2}O{sub 6}) units and the corresponding alkali-metal cations. Highlights: Black-Right-Pointing-Pointer Synthesis and single-crystal structure of new alkali hypodiphosphates. Black-Right-Pointing-Pointer Structures are characterized by [(H{sub 2}P{sub 2}O{sub 6})(H{sub 4}P{sub 2}O{sub 6})]{sup 2-} units and M

  1. Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene

    Science.gov (United States)

    Sahin, H.; Peeters, F. M.

    2013-02-01

    The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale.

  2. Analytical investigation of the feasibility of sacrificial microchannel sealing for Chip-Scale Atomic Magnetometers

    OpenAIRE

    Tsujimoto, Kazuya; Hirai, Yoshikazu; Sugano, Koji; Tsuchiya, Toshiyuki; TABATA, Osamu

    2014-01-01

    An alkali metal vapor cell is a crucial component of the highly sensitive Chip Scale Atomic Magnetometers (CSAMs) that are increasingly deployed in a variety of electronic devices. Herein, we propose a novel microfabrication technique utilizing an array of microchannels at a bonded interface, to enable gas feedthrough for evacuation of unwanted gases from a vapor cell and subsequent introduction of an inert gas, followed by permanent sealing of the microchannels by reflow of a glass frit. The...

  3. Atomic orientation driven by broadly-frequency-modulated radiation: Theory and experiment

    Science.gov (United States)

    Bevilacqua, G.; Biancalana, V.; Dancheva, Y.

    2016-07-01

    We investigate magnetic resonances driven in thermal vapor of alkali-metal atoms by laser radiation broadly modulated at a frequency resonant with the Zeeman splitting. A model accounting for both hyperfine and Zeeman pumping is developed, and its results are compared with experimental measurements performed at relatively weak pump irradiance. The interplay between the two pumping processes generates intriguing interaction conditions, often overlooked by simplified models.

  4. van der Waals interaction of finite metallic systems: A study of cluster-atom scattering

    International Nuclear Information System (INIS)

    Absolute integral cross sections for elastic collisions of neutral sodium clusters Nan (n=2--20) with sodium atoms have been measured and the van der Waals interaction constants determined. The center-of-mass cross sections are very large (up to thousands of square angstroms), reflecting high cluster polarizabilities. It is found that the dispersion theory based on measured response parameters of alkali-metal clusters tends to overestimate the interaction strength

  5. Collisional stability of localized Yb(${}^3\\mathrm{P}_2$) atoms immersed in a Fermi sea of Li

    CERN Document Server

    Konishi, Hideki; Ueda, Shinya; Takahashi, Yoshiro

    2016-01-01

    We establish an experimental method for a detailed investigation of inelastic collisional properties between ytterbium (Yb) in the metastable ${}^3\\mathrm{P}_2$ state and ground state lithium (Li). By combining an optical lattice and a direct excitation to the ${}^3\\mathrm{P}_2$ state we achieve high selectivity on the collisional partners. Using this method we determine inelastic loss coefficients in collisions between $^{174}$Yb(${}^3\\mathrm{P}_2$) with magnetic sublevels of $m_J=0$ and $-2$ and ground state $^6$Li to be $(4.4\\pm0.3)\\times10^{-11}~\\mathrm{cm}^3/\\mathrm{s}$ and $(4.7\\pm0.8)\\times10^{-11}~\\mathrm{cm}^3/\\mathrm{s}$, respectively. Absence of spin changing processes in Yb(${}^3\\mathrm{P}_2$)-Li inelastic collisions at low magnetic fields is confirmed by inelastic loss measurements on the $m_J=0$ state. We also demonstrate that our method allows us to look into loss processes in few-body systems separately.

  6. Role of Hard-Acid/Hard-Base Interaction on Structural and Dielectric Behavior of Solid Polymer Electrolytes Based on Chitosan-XCF3SO3 (X = Li+, Na+, Ag+

    Directory of Open Access Journals (Sweden)

    Shujahadeen B. Aziz

    2014-01-01

    Full Text Available Solid films of pure chitosan, chitosan-LiCF3SO3, chitosan-NaCF3SO3, and chitosan-AgCF3SO3 were prepared using solution cast technique. The influence of cation size on the chitosan structure has been investigated by X-ray diffraction technique. The interaction between the alkali metal ions and the donor atoms of chitosan polymer is a strong hard-acid/hard-base interaction. It was found that the intensity of crystalline peaks of chitosan decreases with increase of cation size. The impedance analysis shows that ionic transport is high for the high amorphous system. The second semicircle in Z′′-Z′ plots and the surface plasmonic resonance (SPR peaks in chitosan-AgCF3SO3 sample system reveal the formations of silver metal nanoparticles. It was found that the high amorphous sample exhibits the high dielectric constant and dielectric loss values. The increase of dielectric constant and dielectric loss with temperature for chitosan-salt membranes indicated an increase of charge carrier concentration.

  7. Asymptotics-based CI models for atoms:Properties, exact solution of a minimal model for Li to Ne, and application to atomic spectra

    OpenAIRE

    Friesecke, G.; Goddard, B.D.

    2009-01-01

    Configuration-interaction (CI) models are approximations to the electronic Schrödinger equation which are widely used for numerical electronic structure calculations in quantum chemistry. Based on our recent closed-form asymptotic results for the full atomic Schrödinger equation in the limit of fixed electron number and large nuclear charge [SIAM J. Math. Anal., 41 (2009), pp. 631-664], we introduce a class of CI models for atoms which reproduce, at fixed finite model dimension, the correct S...

  8. Laser-induced reversion of δ′ precipitates in an Al-Li alloy: Study on temperature rise in pulsed laser atom probe

    KAUST Repository

    Khushaim, Muna Saeed Amin

    2016-06-14

    The influence of tuning the laser pulse energy during the analyses on the resulting microstructure in a specimen utilizing an ultra-fast laser assisted atom probe was demonstrated by a case study of a binary Al-Li alloy. The decomposition parameters, such as the size, number density, volume fraction, and composition of δ\\' precipitates, were carefully monitored after each analysis. A simple model was employed to estimate the corresponding specimen temperature for each value of the laser energy. The results indicated that the corresponding temperatures for the laser pulse energy in the range of 10 to 80 pJ are located inside the miscibility gap of the binary Al-Li phase diagram and fall into the metastable equilibrium field. In addition, the corresponding temperature for a laser pulse energy of 100 pJ was in fairly good agreement with reported range of δ\\' solvus temperature, suggesting a result of reversion upon heating due to laser pulsing. © 2016 Wiley Periodicals, Inc.

  9. SnO2 anode surface passivation by atomic layer deposited HfO2 improves li-ion battery performance

    KAUST Repository

    Yesibolati, Nulati

    2014-03-14

    For the first time, it is demonstrated that nanoscale HfO2 surface passivation layers formed by atomic layer deposition (ALD) significantly improve the performance of Li ion batteries with SnO2-based anodes. Specifically, the measured battery capacity at a current density of 150 mAg -1 after 100 cycles is 548 and 853 mAhg-1 for the uncoated and HfO2-coated anodes, respectively. Material analysis reveals that the HfO2 layers are amorphous in nature and conformably coat the SnO2-based anodes. In addition, the analysis reveals that ALD HfO2 not only protects the SnO2-based anodes from irreversible reactions with the electrolyte and buffers its volume change, but also chemically interacts with the SnO2 anodes to increase battery capacity, despite the fact that HfO2 is itself electrochemically inactive. The amorphous nature of HfO2 is an important factor in explaining its behavior, as it still allows sufficient Li diffusion for an efficient anode lithiation/delithiation process to occur, leading to higher battery capacity. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Two-stage magneto-optical trapping and narrow-line cooling of $^6$Li atoms to high phase-space density

    CERN Document Server

    Sebastian, Jimmy; Li, Ke; Gan, Huat Chai Jaren; Li, Wenhui; Dieckmann, Kai

    2014-01-01

    We report an experimental study of peak and phase-space density of a two-stage magneto-optical trap (MOT) of 6-Li atoms, which exploits the narrower $2S_{1/2}\\rightarrow 3P_{3/2}$ ultra-violet (UV) transition at 323 nm following trapping and cooling on the more common D2 transition at 671 nm. The UV MOT is loaded from a red MOT and is compressed to give a high phase-space density up to $3\\times 10^{-4}$. Temperatures as low as 33 $\\mu$K are achieved on the UV transition. We study the density limiting factors and in particular find a value for the light-assisted collisional loss coefficient of $1.3 \\pm0.4\\times10^{-10}\\,\\textrm{cm}^3/\\textrm{s}$ for low repumping intensity.

  11. Studies of the Effects of Alkali Metal Oxides Promoter on the Oxidative Methylation of Toluene with Methane over KY Zeolite Catalysts

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The toluene conversion, the selectivity to styrene and ethylbenzene( C8 selectivity) in the oxidative methylation of toluene with methane have been studied comparatively for the KY zeolite catalyst promoted with Li2O, Na2O, K2O, and Cs2O respectively. It was found that the effect of promoter decreased in the order: Cs2O>Na2O>Li2O>K2O.

  12. Quantum stability and magic lengths of metal atom wires

    Science.gov (United States)

    Cui, Ping; Choi, Jin-Ho; Lan, Haiping; Cho, Jun-Hyung; Niu, Qian; Yang, Jinlong; Zhang, Zhenyu

    2016-06-01

    Metal atom wires represent an important class of nanomaterials in the development of future electronic devices and other functional applications. Using first-principles calculations within density functional theory, we carry out a systematic study of the quantum stability of freestanding atom wires consisting of prototypical metal elements with s -, s p -, and s d -valence electrons. We explore how the quantum mechanically confined motion and local bonding of the valence electrons in these different wire systems can dictate their overall structural stability and find that the formation energy of essentially all the wires oscillates with respect to their length measured by the number n of atoms contained in the wires, establishing the existence of highly preferred (or magic) lengths. Furthermore, different wire classes exhibit distinctively different oscillatory characteristics and quantum stabilities. Alkali metal wires possessing an unpaired s valence electron per atom exhibit simple damped even-odd oscillations. In contrast, Al and Ga wires containing three s2p1 valence electrons per atom generally display much larger and undamped even-odd energy oscillations due to stronger local bonding of the p orbitals. Among the noble metals, the s -dominant Ag wires behave similarly to the linear alkali metal wires, while Au and Pt wires distinctly prefer to be structurally zigzagged due to strong relativistic effects. These findings are discussed in connection with existing experiments and should also be instrumental in future experimental realization of different metal atom wires in freestanding or supported environments with desirable functionalities.

  13. Directed reflectivity, long life AMTEC condenser (DRC). Final report of Phase II SBIR program[Alkali Metal ThermoElectric Converter

    Energy Technology Data Exchange (ETDEWEB)

    Hunt, Thomas K.

    2001-09-10

    The Alkali Metal Thermal to Electric Converter (AMTEC) is a static energy conversion device that operates at high thermal to electric conversion efficiencies that are essentially independent of size, have reached 19% and are expected to reach 25% to 30% in 1997. AMTEC systems have been chosen by NASA and DOE for spacecraft applications and have considerable promise for a wide variety of terrestrial applications. Reduction of parasitic heat losses in AMTEC systems related to radiative heat transfer from the hot side to the condenser can make a substantial contribution to system efficiency. Through design, analysis and the fabrication and testing of cells and systems, the proposed program to develop a Directed Reflectivity Condenser (DRC) has investigated the feasibility of an improved AMTEC condenser component. Phase 1 work showed the potential for adding from 4% to 7% to overall system efficiency for identical operating conditions using the concept. A detailed thermal analysis of several DRC capped cell designs was carried out and some of the conditions under which a DRC, used as the condenser at an end cap of a cylindrical converter, can reduce thermal radiation related losses were determined. A model experimental converter was built and tested to compare DRC and planar condenser surfaces. The results of both analysis and experiment indicate that for moderate aspect ratios of a cylindrical, end condensed converter, the DRC can reduce overall thermal losses by up to 4%. The initial effort in Phase 2 extended the analysis to a novel 150 watt radial AMTEC cell design. This analysis indicated that for the effective aspect ratio of this new converter design, the system performance at the 100+ watt level was not significantly improved by use of a DRC type condenser surface. Further analyses however showed that for cylindrical, end-condensed converters, optimized for use with internal radiation shields, the use of DRC surfaces on the side walls of the converter could be

  14. Simultaneous Synthesis of Dimethyl Carbonate and Poly(ethylene terephthalate) Using Alkali Metals as Catalysts%碱金属化合物催化同时合成碳酸二甲酯和聚对苯二甲酸乙二醇酯

    Institute of Scientific and Technical Information of China (English)

    张丹; 王庆印; 姚洁; 王越; 曾毅; 王公应

    2007-01-01

    Dimethyl carbonate (DMC) and poly(ethylene terephthalate) was simultaneously synthesized by the transesterification of ethylene carbonate (EC) with dimethyl terephthalate (DMT) in this paper. This reaction is an excellent green chemical process without poisonous substance. Various alkali metals were used as the catalysts. The results showed alkali metals had catalytic activity in a certain extent. The effect of reaction condition was also studied. When the reaction was carried out under the following conditions: the reaction temperature 250℃, molar ratio of EC to DMT 3: 1, reaction time 3h, and catalyst amount 0.004 (molar ratio to DMT), the yield of DMC was 68.9%.

  15. High-energy X-ray powder diffraction and atomic-pair distribution-function studies of charged/discharged structures in carbon-hybridized Li2MnSiO4 nanoparticles as a cathode material for lithiumion batteries

    Energy Technology Data Exchange (ETDEWEB)

    Moriya, Maki; Miyahara, Masahiko; Hokazono, Mana; Sasaki, Hirokazu; Nemoto, Atsushi; Katayama, Shingo; Akimoto, Yuji; Hirano, Shin-ichi; Ren, Yang

    2014-10-01

    The stable cycling performance with a high discharge capacity of similar to 190 mAh g(-1) in a carbon-hybridized Li2MnSiO4 nanostructured powder has prompted an experimental investigation of the charged/discharged structures using synchrotron-based and laboratory-based X-rays and atomic-pair distributionfunction (PDF) analyses. A novel method of in-situ spray pyrolysis of a precursor solution with glucose as a carbon source enabled the successful synthesis of the carbon-hybridized Li2(M)nSiO(4) nanoparticles. The XRD patters of the discharged (lithiated) samples exhibit a long-range ordered structure characteristic of the (beta) Li2MnSiO4 crystalline phase (space group Pmn2(1)) which dissipates in the charged (delithiated) samples. However, upon discharging the long-range ordered structure recovers in each cycle. The disordered structure, according to the PDF analysis, is mainly due to local distortions of the MnO4 tetrahedra which show a mean Mn-O nearest neighbor distance shorter than that of the long-range ordered phase. These results corroborate the notion of the smaller Mn3+/Mn4+ ionic radii in the Li extracted phase versus the larger Mn2+ ionic radius in Li inserted phase. Thus Li extraction/insertion drives the fluctuation between the disordered and the long-range ordered structures. (C) 2014 Elsevier B.V. All rights reserved.

  16. Push-pull electron effects of the complexant in a Li atom doped molecule with electride character: a new strategy to enhance the first hyperpolarizability.

    Science.gov (United States)

    Liu, Zhen-Bo; Zhou, Zhong-Jun; Li, Ying; Li, Zhi-Ru; Wang, Rong; Li, Qing-Zhong; Li, Yang; Jia, Feng-Yan; Wang, Yin-Feng; Li, Zong-Jun; Cheng, Jian-Bo; Sun, Chia-Chung

    2010-09-21

    Differing from the reported strategy of push or pull electron effects of the complexant, a new strategy of the combination effects of both push and pull electrons of the complexant to enhance the first hyperpolarizability is performed with two Li atom doped complexants with a pair of difluorophenyl subunit rings. Large variance of the static first hyperpolarizabilities (beta(0)) are exhibited at the MP2/6-311++G(d,p) level. The order of the beta(0) values is 2.9 x10(2) (complexant UD) push-pull electronic effect of the complexant has the largest beta(0). The edge-type push-pull electronic effect brings a 2700 times increase in the beta(0) from the UD to H(F)-L(F) structure. It shows that the push-pull electronic effect is a highly effective strategy to enhance the beta(0) value. The beta(0) (7.8 x 10(5) a.u.) of the H(F)-L(F) is considerable, due to the small DeltaE and the very large Delta mu (18.085 a.u.), which comes from the corresponding long-range charge transfer transition. It is interesting that a pair of subunit rings of the complexant may have different electronic effects. In H-L and H(F)-L(F), the left ring with a longer distance between Li and the subunit ring exhibits a push electronic effect, while the right ring with the shorter distance exhibits a pull electronic effect. This work may contribute to the development of potential high-performance nonlinear optical materials.

  17. Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar.

    Science.gov (United States)

    Ranasinghe, Duminda S; Frisch, Michael J; Petersson, George A

    2015-12-01

    We have established benchmark core-core, core-valence, and valence-valence absolute coupled-cluster single double (triple) correlation energies (±0.1%) for 210 species covering the first- and second-rows of the periodic table. These species provide 194 energy differences (±0.03 mEh) including ionization potentials, electron affinities, and total atomization energies. These results can be used for calibration of less expensive methodologies for practical routine determination of core-core and core-valence correlation energies. PMID:26646872

  18. Experimental studies of collisions of excited Li(4p) atoms with C2H4, C2H6, C3H8 and theoretical interpretation of the Li-C2H4 system

    International Nuclear Information System (INIS)

    Collisions of excited Li(4p) states with C2H4, C2H6 and C3H8 are studied experimentally using far-wing scattering state spectroscopy techniques. High-level ab initio quantum mechanical studies of the Li-C2H4 system are conducted to explain the results of the experiment for this system. The recent and present works indicate that knowledge of the internal structure of the perturber (C2H4, C2H6 and C3H8) is essential to fully understand the interaction between the metal and the hydrocarbon molecules. The ab initio calculation shows that the Li(4d) (with little probability under the experimental conditions) and the Li(4p) can be formed directly through the laser pumping. It also shows that the Li(4s) and Li(3d) states can be formed through an electronic diabatic coupling involving a radiationless process. However, the Li(3p), Li(3s) and Li(2p) states can only be formed through a secondary diabatic coupling which is a much less probable process than the primary one. The calculation limited to two C2v sections of the potential energy surfaces (PESs) shows peculiar multi-state crossings that we have never seen in other lithium complexes we studied

  19. Photoionisation of Be-like and Li-like atomic oxygen{\\it K}-shell photoionisation of O$^{4+}$ and O$^{5+}$ ions : experiment and theory

    CERN Document Server

    McLaughlin, B M; Cubaynes, D; Guilbaud, S; Douix, S; Shorman, M M Al; Ghazaly, M O A El; Sakho, I; Gharaibeh, M F

    2016-01-01

    Absolute cross sections for the {\\it K}-shell photoionisation of Be-like (O$^{4+}$) and Li-like (O$^{5+}$) atomic oxygen ions were measured for the first time (in their respective {\\it K}-shell regions) by employing the ion-photon merged-beam technique at the SOLEIL synchrotron-radiation facility in Saint-Aubin, France. High-resolution spectroscopy with E/$\\Delta$E $\\approx$ 3200 ($\\approx$ 170 meV, FWHM)was achieved with photon energy from 550 eV up to 670 eV. Rich resonance structure observed in the experimental spectra is analysed using the R-matrix with pseudo-states (RMPS) method. Results are also compared with the screening constant by unit nuclear charge (SCUNC) calculations. We characterise and identify the strong $\\rm 1s \\rightarrow 2p$ resonances for both ions and the weaker $\\rm 1s \\rightarrow np$ resonances ($ n \\ge 3$) observed in the {\\it K}-shell spectra of O$^{4+}$.

  20. Crystal structures of new alkali metal-rich oxometallates. Rubidium aluminate tetrahydroxide, Rb{sub 9}(AlO{sub 4})(OH){sub 4}, rubidium orthogallate, Rb{sub 5}GaO{sub 4}, cesium bis-chromate(IV) oxide, Cs{sub 10}(CrO{sub 4}){sub 2}O, and cesium diindate, Cs{sub 8}In{sub 2}O{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Bender, Johannes; Wohlfarth, Andreas; Hoch, Constantin [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)

    2010-12-15

    Several new alkali metal oxometallates with anions built up from tetrahedral [MO{sub 4}] units were obtained in reactions aimed at the formation of alkali metal suboxometallates or by thermally decomposing the latter. Rubidium orthoaluminate tetrahydroxide Rb{sub 9}(AlO{sub 4})(OH){sub 4} crystallizes with a new structure type (space group P2{sub 1}/c, a = 13.116(1), b = 6.9266(5), c = 18.934(2) A, {beta} = 92.05(1) , V = 1719.0(3) A{sup 3}, Z = 4, R1 = 0.0352) and contains orthoaluminate anions [AlO{sub 4}]{sup 5-} and isolated hydroxide anions. Rubidium orthogallate Rb{sub 5}GaO{sub 4} crystallizes with the Na{sub 5}GaO{sub 4} structure type (space group Pbca, a = 6.9318(5), b = 21.309(2), c = 11.740(1) A, V = 1734.2(3) A{sup 3}, Z = 8, R1 = 0.0423) with isolated orthogallate anions [GaO{sub 4}]{sup 5-}. Cesium chromate oxide Cs{sub 10}(CrO{sub 4}){sub 2}O adopts the Cs{sub 10}(GeO{sub 4}){sub 2}O structure type (space group P2{sub 1}/c, a = 12.903(1), b = 11.4523(8), c = 19.074(3) A, {beta} = 127.903(8) , V = 2223.9(4) A{sup 3}, Z = 4, R1 = 0.0326) with orthochromate(IV) anions [CrO{sub 4}]{sup 4-} and isolated oxide anions. In all orthometallates the anions [MO{sub 4}]{sup n-} deviate only slightly from ideal tetrahedral symmetry. Cesium diindate Cs{sub 8}In{sub 2}O{sub 7} crystallizes with the Cs{sub 8}Fe{sub 2}O{sub 7} structure type (space group P2{sub 1}/c, a = 7.4307(6), b = 18.6181(14), c = 7.2639(6) A {beta} = 119.225(8) , V = 877.0(1) A{sup 3}, Z = 2, R1 = 0.0349). A single-crystal structure investigation at r.t. has shown linear diindate units, but the temperature dependence of the libration angles from TLS studies for the bridging oxygen atom suggests a slightly bent and dynamically disordered diindate anion. (orig.)

  1. Spin texture formation induced by weak magnetic dipole interaction in a Bose-Einstein condensate. Magnetic gas of ultracold Rb atoms

    International Nuclear Information System (INIS)

    We observed the spin texture formation and the spatial modulation of the longitudinal magnetization in a spin-2 87Rb Bose-Einstein condensate. The observed results are compared with numerical simulations of the Gross-Pitaevskii equation, which are the effects due to the magnetic dipole-dipole interaction. These results show that the magnetic dipole-dipole interaction has significant effects even on spinor condensates of alkali metal atoms. (author)

  2. LiDy(PO34

    Directory of Open Access Journals (Sweden)

    Fathia Chehimi-Moumen

    2008-07-01

    Full Text Available Single crystals of lithium dysprosium polyphosphate, LiDy(PO34, were prepared by the flux method. The atomic arrangement is built up by infinite (PO3n chains extending along the b axis. Dy3+ and Li+ cations alternate in the middle of four such chains, with Dy...Li distances of 3.54 (1 and 3.48 (1 Å. The DyO8 dodecahedra and LiO4 tetrahedra deviate significantly from the ideal geometry. Both Dy and Li occupy special positions (Wyckoff position 4e, site symmetry 2.

  3. Synthesis and single-crystal structure of the pseudo-ternary compounds LiA[N(CN){sub 2}]{sub 2} (A = K or Rb)

    Energy Technology Data Exchange (ETDEWEB)

    Reckeweg, Olaf; DiSalvo, Francis J. [Cornell Univ., Ithaca, NY (United States). Baker Lab.

    2016-04-01

    Crystals of LiA[N(CN){sub 2}]{sub 2} were obtained from the reaction of LiCl and ACl (A = K or Rb) with Ag[N(CN){sub 2}] in water and subsequent evaporation of the filtered solution at 80 C under normal atmospheric conditions. Crystals of the title compound form thin rectangular plates that are transparent, colorless, and very fragile. Single-crystal structure analyses have shown that both compounds are isotypic and adopt the tetragonal space group I4/mcm (no. 140, Z = 4) with the cell parameters a = 701.53(12) and c = 1413.7(5) pm for LiK[N(CN){sub 2}]{sub 2} and a = 730.34(10) and c = 1414.4(4) pm for LiRb[N(CN){sub 2}]{sub 2}. The crystal structure is described and compared to that of the pseudo-binary alkali metal dicyanamides.

  4. A Subfemtotesla Atomic Magnetometer Based on Hybrid Optical Pumping of Potassium and Rubidium

    Science.gov (United States)

    Li, Yang; Cai, Hongwei; Ding, Ming; Quan, Wei; Fang, Jiancheng

    2016-05-01

    Atomic magnetometers, based on detection of Larmor spin precession of optically pumped atoms, have been researched and applied extensively. Higher sensitivity and spatial resolution combined with no cryogenic cooling of atomic magnetometers would enable many applications with low cost, including the magnetoencephalography (MEG). Ultrahigh sensitivity atomic magnetometer is considered to be the main development direction for the future. Hybrid optical pumping has been proposed to improve the efficiency of nuclear polarization. But it can also be used for magnetic field measurement. This method can control absorption of optical pumping light, which is benefit for improving the uniformity of alkali metal atoms polarization and the sensitivity of atomic magnetometer. In addition, it allows optical pumping in the absence of quenching gas. We conduct experiments with a hybrid optically pumped atomic magnetometer using a cell containing potassium and rubidium. By adjusting the density ratio of alkali metal and the pumping laser conditions, we measured the magnetic field sensitivity better than 0.7 fT/sqrt(Hz).

  5. Domain formation and polarization reversal under atomic force microscopy-tip voltages in ion-sliced LiNbO{sub 3} films on SiO{sub 2}/LiNbO{sub 3} substrates

    Energy Technology Data Exchange (ETDEWEB)

    Gainutdinov, R. V.; Volk, T. R. [Shubnikov Institute of Crystallography RAS, 119333 Moscow (Russian Federation); Zhang, H. H. [Jinan Jingzheng Electronics Co., Ltd., 250101 Jinan (China)

    2015-10-19

    We report on studies on writing of micro- and nanodomains and specified domain patterns by AFM-tip voltages U{sub DC} in thin (0.5 μm thick) ion-sliced LiNbO{sub 3} films embedded to SiO{sub 2}/LiNbO{sub 3} substrates. A peculiar feature is an overlapping of domains as the distance between them decreases. Piezoelectric hysteresis loops were measured in a wide range of U{sub DC} pulse durations. Domain dynamics and characteristics of hysteresis loops reveal marked distinctions from those observed so far in LiNbO{sub 3} films and bulk crystals.

  6. Optical tuning of the scattering length of cold alkaline earth atoms

    OpenAIRE

    Ciurylo, R.; Tiesinga, E.; P.S. Julienne

    2004-01-01

    It is possible to tune the scattering length for the collision of ultra-cold 1S0 ground state alkaline-earth atoms using an optical Feshbach resonance. This is achieved with a laser far detuned from an excited molecular level near the frequency of the atomic intercombination 1S0--3P1 transition. Simple resonant scattering theory, illustrated by the example of 40Ca, allows an estimate of the magnitude of the effect. Unlike alkali metal species, large changes of the scattering length are possib...

  7. Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI

    Energy Technology Data Exchange (ETDEWEB)

    McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang D.; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.

    2014-04-17

    Lithium 4,5-dicyano-1,2,3-triazolate (LiDCTA) and lithium 2-trifluoromethyl-4,5-dicyanoimidazole (LiTDI) are two salts proposed for lithium battery electrolyte applications, but little is known about the manner in which the DCTA- and TDI- anions coordinate Li+ cations. To explore this in-depth, crystal structures are reported here for two solvates with LiDCTA: (G2)1:LiDCTA and (G1)1:LiDCTA with diglyme and monoglyme, respectively, and seven solvates with LiTDI: (G1)2:LiTDI, (G2)2:LiTDI, (G3)1:LiTDI, (THF)1:LiTDI, (EC)1:LiTDI, (PC)1:LiTDI and (DMC)1/2:LiTDI with monoglyme, diglyme, triglyme, tetrahydrofuran, ethylene carbonate, propylene carbonate and dimethyl carbonate, respectively. These latter solvate structures are compared with the previously reported acetonitrile (AN)2:LiTDI structure. The solvates indicate that the LiTDI salt is much less associated than the LiDCTA salt and that the ions in LiTDI, when aggregated in solvates, have a very similar TDI-...Li+ cation mode of coordination through both the anion ring and cyano nitrogen atoms. Such coordination facilitates the formation of polymeric ion aggregates, instead of dimers. Insight into such ion speciation is instrumental for understanding the electrolyte properties of aprotic solvent mixtures with these salts.

  8. Enhanced high-rate electrochemical performance of Li3V1.8Mn0.2(PO4)3 by atomic doping of Mn(III)

    International Nuclear Information System (INIS)

    Mn(III) doped Li3V2-xMnx(PO4)3/C (x = 0.2) is prepared by sol-gel method. Mn(III) is well substituted the position of V in Li3V2(PO4)3 (LVP) without any Mn-contained impurity phase. The crystal structure and morphology in Mn-substituted Li3V2(PO4)3 are studied by X-ray diffraction patterns (XRD), XPS and scanning and high-resolution transmission electronic microscopy (SEM and HRTEM). Mn(III) substitution increases the electrochemical performance of Li3V2(PO4)3 at high cut-off voltage of 4.8 V. Li3V1.8Mn(III)0.2(PO4)3 delivers 185 mAh g−1 at 0.1 C, close to the theoretical capacity of Li3V2(PO4)3, and delivers initial capacities of 130 and 126 mAh g−1 at 5 C and 10 C-rate, remaining 95% and 97% of the initial capacities after 100 cycles when charged to 4.8 V. Mn(III) plays an important role in maintaining the three-dimensional (3D) solid framework structure to provide an improved cycle life at higher cut-off voltage of 4.8 V and improving the high-rate performance of Li3V2(PO4)3

  9. Defect dynamics in Li substituted nanocrystalline ZnO: A spectroscopic analysis

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, S., E-mail: sghoshphysics@gmail.com [Department of Material Science, Indian Association for the Cultivation of Science, 2A and 2B Raja S.C. Mullick Road, Jadavpur, Kolkata 700032 (India); Nambissan, P.M.G.; Thapa, S. [Applied Nuclear Physics Division, Saha Institute of Nuclear Physics, Sector 1, Block AF, Bidhannagar, Kolkata 700064 (India); Mandal, K. [Department of Condensed Matter Physics and Material Sciences, S.N. Bose National Centre for Basic Sciences, Block JD, Sector III, Salt Lake, Kolkata 700098 (India)

    2014-12-01

    Very recently, vacancy-type defects have been found to play a major role in stabilizing d{sup 0} ferromagnetism in various low dimensional ZnO systems. In this context, the evolution of vacancy-type defects within the ZnO nanocrystals due to the doping of ZnO by alkali metal lithium (Li) is investigated using X-ray photoelectron (XPS), photoluminescence (PL) and positron annihilation spectroscopy (PAS). Li-doping is found to have significant effects in modifying the vacancy-type defects, especially the Zn vacancy (V{sub Zn}) defects within the ZnO lattice. XPS measurement indicated that initially the Li{sup 1+} ions substitute at Zn{sup 2+} sites, but when Li concentration exceeds 7 at%, excess Li starts to move through the interstitial sites. The increase in positron lifetime components and the lineshape S-parameter obtained from coincident Doppler broadening spectra with Li-doping indicated an enhancement of V{sub Zn} defect concentration within the doped ZnO lattice. The vacancy type defects, initially of the predominant configuration V{sub Zn+O+Zn} got reduced to neutral ZnO divacancies due to the partial recombination by the doped Li{sup 1+} ions but, when the doping concentration exceeded 7 at% and Li{sup 1+} ions started migrating to the interstitials, positron diffusion is partly impeded and this results in reduced probability of annihilation. PL spectra have shown intense green and yellow-orange emission due to the stabilization of a large number of V{sub Zn} defects and Li substitutional (Li{sub Zn}) defects respectively. Hence Li can be a very useful dopant in stabilizing and modifying significant amount of Zn vacancy-defects which can play a useful role in determining the material behavior.

  10. Effect of water coordination on competition between π and non-π cation binding sites in aromatic amino acids: L-phenylalanine, L-tyrosine, and L-tryptophan Li+, Na +, and K+ complexes.

    Science.gov (United States)

    Remko, Milan; Šoralová, Stanislava

    2012-04-01

    Quantum chemistry methods have been applied to charged complexes of the alkali metals Li(+), Na(+), and K(+) with the aromatic amino acids (AAAs) phenylalanine (Phe), tyrosine (Tyr), and tryptophan (Trp). The geometries of 72 different complexes (Phe·M, Tyr·M, Trp·M, M is Li(+), Na(+), or K(+)) were completely optimized at the B3LYP/6-311+G(d,p) level of density functional theory. The solvent effect on the geometry and stability of individual complexes was studied by making use of a microsolvation model. The interaction enthalpies, entropies, and Gibbs energies of nine different complexes of the systems Phe·M, Tyr·M, and Trp·M (M is Li(+), Na(+), or K(+)) were also determined at the B3LYP density functional level of theory. The calculated Gibbs binding energies of the M(+)-AAA complexes follow the order Phe < Tyr < Trp for all three metal cations studied. Among the three AAAs studied, the indole ring of Trp is the best π donor for alkali metal cations. Our calculations demonstrated the existence of strong cation-π interactions between the alkali metals and the aromatic side chains of the three AAAs. These AAAs comprise about 8% of all known protein sequences. Thus, besides the potential for hydrogen-bond interaction, aromatic residues of Phe, Tyr, and Trp show great potential for π-donor interactions. The existence of cation-π interaction in proteins has also been demonstrated experimentally. However, more complex experimental studies of metal cation-π interaction in diverse biological systems will no doubt lead to more exact validation of these investigations.

  11. Development of an optically pumped atomic magnetometer using a K-Rb hybrid cell and its application to magnetocardiography

    Directory of Open Access Journals (Sweden)

    Yosuke Ito

    2012-09-01

    Full Text Available We have developed an optically pumped atomic magnetometer using a hybrid cell of K and Rb. The hybrid optical pumping technique can apply dense alkali-metal vapor to the sensor head and leads to high signal intensity. We use dense Rb vapor as probed atoms, and achieve a sensitivity of approximately 100 fTrms/Hz1/2 around 10 Hz. In this case, the sensitivity is limited by the system noise, and the magnetic linewidth is narrower than that for direct Rb optical pumping. We demonstrated magnetocardiography using the magnetometer and obtained clear human magnetocardiograms.

  12. Revision of the Li13Si4 structure

    Directory of Open Access Journals (Sweden)

    Thomas F. Fässler

    2013-12-01

    Full Text Available Besides Li17Si4, Li16.42Si4, and Li15Si4, another lithium-rich representative in the Li–Si system is the phase Li13Si4 (tridecalithium tetrasilicide, the structure of which has been determined previously [Frank et al. (1975. Z. Naturforsch. Teil B, 30, 10–13]. A careful analysis of X-ray diffraction patterns of Li13Si4 revealed discrepancies between experimentally observed and calculated Bragg positions. Therefore, we redetermined the structure of Li13Si4 on the basis of single-crystal X-ray diffraction data. Compared to the previous structure report, decisive differences are (i the introduction of a split position for one Li site [occupancy ratio 0.838 (7:0.162 (7], (ii the anisotropic refinement of atomic displacement parameters for all atoms, and (iii a high accuracy of atom positions and unit-cell parameters. The asymmetric unit of Li13Si4 contains two Si and seven Li atoms. Except for one Li atom situated on a site with symmetry 2/m, all other atoms are on mirror planes. The structure consists of isolated Si atoms as well as Si–Si dumbbells surrounded by Li atoms. Each Si atom is either 12- or 13-coordinated. The isolated Si atoms are situated in the ab plane at z = 0 and are strictly separated from the Si–Si dumbbells at z = 0.5.

  13. Competitive binding exchange between alkali metal ions (K+, Rb+, and Cs+) and Na+ ions bound to the dimeric quadruplex [d(G4T4G4)]2: a 23Na and 1H NMR study.

    Science.gov (United States)

    Cesare Marincola, Flaminia; Virno, Ada; Randazzo, Antonio; Mocci, Francesca; Saba, Giuseppe; Lai, Adolfo

    2009-12-01

    A comparative study of the competitive cation exchange between the alkali metal ions K+, Rb+, and Cs+ and the Na+ ions bound to the dimeric quadruplex [d(G4T4G4)]2 was performed in aqueous solution by a combined use of the 23Na and 1H NMR spectroscopy. The titration data confirm the different binding affinities of these ions for the G-quadruplex and, in particular, major differences in the behavior of Cs+ as compared to the other ions were found. Accordingly, Cs+ competes with Na+ only for the binding sites at the quadruplex surface (primarily phosphate groups), while K+ and Rb+ are also able to replace sodium ions located inside the quadruplex. Furthermore, the 1H NMR results relative to the CsCl titration evidence a close approach of Cs+ ions to the phosphate groups in the narrow groove of [d(G4T4G4)]2. Based on a three-site exchange model, the 23Na NMR relaxation data lead to an estimate of the relative binding affinity of Cs+ versus Na+ for the quadruplex surface of 0.5 at 298 K. Comparing this value to those reported in the literature for the surface of the G-quadruplex formed by 5'-guanosinemonophosphate and for the surface of double-helical DNA suggests that topology factors may have an important influence on the cation affinity for the phosphate groups on DNA.

  14. Light-induced ejection of calcium atoms from polymer surfaces

    Science.gov (United States)

    Mango, F.; Maccioni, E.

    2008-12-01

    Laser-induced fluorescence (LIF) of calcium atoms at room temperature has been observed in a polydimethylsiloxane (PDMS) coated cell when the walls are illuminated with non resonant visible light. Ca atomic density in the gas phase, monitored by the LIF, is much higher than normal room-temperature vapour pressure of calcium. In past years photon-stimulated desorption (PSD) was observed for several alkali metals that adsorbed to solid films of PDMS polymers. High yields of photo-desorbed atoms (and molecules in the case of sodium) can be induced, at room temperature and below, by weak intensity radiation. The desorption is characterised by a frequency threshold, whereas any power threshold is undetectable. The calcium photo-ejection is characterised both by a frequency threshold (about 18 500 cm-1) and by an observable power threshold (whose value becomes lower when the photo-ejecting light wavelength decreases).

  15. Nonadiabatic small-polaron hopping conduction in Li-doped and undoped Bi4Sr3Ca3CuyOx (0<=y<=5)

    Science.gov (United States)

    Mollah, S.; Som, K. K.; Bose, K.; Chakravorty, A. K.; Chaudhuri, B. K.

    1992-11-01

    Detailed experimental results of temperature- and CuO-concentration-dependent dc conductivities of semiconducting Bi4Sr3Ca3CuyOx (y=0 to 5) and Li-doped Bi4Sr3Ca3-zLizCu4Ox (z=0.1, 0.5, and 1.0) glasses are reported. The variation of activation energy with glass compositions dominates the conductivity. Unlike many glasses with transition-metal ions, a strong preexponential factor containing the ``small-polaron'' tunneling term [exp(-2αR)] is observed. Nonadiabatic small-polaron hopping mechanism is found to be appropriate for explaining the conductivity data of both glass systems. Addition of alkali-metal ions decreases the conductivities and causes appreciable change of some model parameters obtained from least-squares fittings of the experimental data. The overall thermal behavior of the electrical conductivities of the glasses, however, remains unaltered. This indicates that small (less than 10 wt.%) amount of Li or other alkali-metal ions in these glasses acts as a flux to keep the oxygen content fixed in the corresponding glass-ceramic (superconducting) phases. This in turn helps increase the superconducting transition temperature of the glass ceramics and also lower the sintering and melting temperatures of the glasses.

  16. A3V2(PO4)3 (A = Na or Li) probed by in situ X-ray absorption spectroscopy

    Science.gov (United States)

    Pivko, Maja; Arcon, Iztok; Bele, Marjan; Dominko, Robert; Gaberscek, Miran

    2012-10-01

    Two stable modifications of A3V2(PO4)3 (A = Na or Li) were synthesized by citric acid assisted modified sol-gel synthesis. The obtained samples were phase pure Li3V2(PO4)3 and Na3V2(PO4)3 materials embedded in a carbon matrix. The samples were tested as half cells against lithium or sodium metal. Both samples delivered about 90 mAh g-1 at a C/10 cycling rate. The change of vanadium oxidation state and changes in the local environment of redox center for both materials were probed by in-situ X-ray absorption spectroscopy. Oxidation state of vanadium was determined by energy shift of the absorption edge. The reversible change of valence from trivalent to tetravalent oxidation state was determined in the potential window used in our experiments. Small reversible changes in the interatomic distances due to the relaxation of the structure in the process of alkali metal extraction and insertion were observed. Local environment (vanadium-oxygen bond distances) after 1st cycle were found to be the same as in the starting material. Both structures have been found very rigid without significant changes during alkali metal extraction.

  17. An ultracold, optically trapped mixture of {87}Rb and metastable {4}He atoms

    CERN Document Server

    Flores, Adonis Silva; Vassen, Wim; Knoop, Steven

    2016-01-01

    We report on the realization of an ultracold (<25~muK) mixture of rubidium ({87}Rb) and metastable triplet helium ({4}He) in an optical dipole trap. Our scheme involves laser cooling in a dual-species magneto-optical trap, simultaneous MW- and RF-induced forced evaporative cooling in a quadrupole magnetic trap, and transfer to a single-beam optical dipole trap. We observe long trapping lifetimes for the doubly spin-stretched spin-state mixture and measure much shorter lifetimes for other spin-state combinations. We discuss prospects for realizing quantum degenerate mixtures of alkali-metal and metastable helium atoms.

  18. Nano-sized Li-Fe composite oxide prepared by a self-catalytic reverse atom transfer radical polymerization approach as an anode material for lithium-ion batteries

    International Nuclear Information System (INIS)

    A novel Self-catalytic Reverse Atom Transfer Radical Polymerization (RATRP) approach that can provide the radical initiator and the catalyst by the system itself is used to synthesize a nano-sized Li-Fe composite oxide powder in large scale. Its crystalline structure and morphology have been characterized by X-ray diffraction and scanning electron microscopy. The results reveal that the composite is composed of nano-sized LiFeO2 and Fe3O4. Its electrochemical properties are evaluated by charge/discharge measurements. The results show that the Li-Fe composite oxide is an excellent anode material for lithium-ion batteries with good cycling performance (1249 mAh g-1 at 100th cycle) and outstanding rate capability (967 mAh g-1 at 5 C). Such a self-catalytic RATRP approach provides a way to synthesize nano-sized iron oxide-based anode materials industrially with preferable electrochemical performance and can also be applied in other polymer-related area.

  19. Spectroscopic characteristic (FT-IR, FT-Raman, UV, 1H and 13C NMR), theoretical calculations and biological activity of alkali metal homovanillates

    Science.gov (United States)

    Samsonowicz, M.; Kowczyk-Sadowy, M.; Piekut, J.; Regulska, E.; Lewandowski, W.

    2016-04-01

    The structural and vibrational properties of lithium, sodium, potassium, rubidium and cesium homovanillates were investigated in this paper. Supplementary molecular spectroscopic methods such as: FT-IR, FT-Raman in the solid phase, UV and NMR were applied. The geometrical parameters and energies were obtained from density functional theory (DFT) B3LYP method with 6-311++G** basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned. Geometric and magnetic aromaticity indices, atomic charges, dipole moments, HOMO and LUMO energies were also calculated. The microbial activity of investigated compounds was tested against Bacillus subtilis (BS), Pseudomonas aeruginosa (PA), Escherichia coli (EC), Staphylococcus aureus (SA) and Candida albicans (CA). The relationship between the molecular structure of tested compounds and their antimicrobial activity was studied. The principal component analysis (PCA) was applied in order to attempt to distinguish the biological activities of these compounds according to selected band wavenumbers. Obtained data show that the FT-IR spectra can be a rapid and reliable analytical tool and a good source of information for the quantitative analysis of the relationship between the molecular structure of the compound and its biological activity.

  20. Structural and optical properties of LiKB{sub 4}O{sub 7} single crystals grown by Czochralski technique

    Energy Technology Data Exchange (ETDEWEB)

    Sukumar, M. [Crystal Growth and Thin Film Laboratory, Department of Physics, Bharathidasan University, Tiruchirappalli 620 024, Tamil Nadu (India); Babu, R. Ramesh, E-mail: rampap2k@yahoo.co.in [Crystal Growth and Thin Film Laboratory, Department of Physics, Bharathidasan University, Tiruchirappalli 620 024, Tamil Nadu (India); Ramamurthi, K. [Crystal Growth and Thin Film Laboratory, Department of Physics and Nanotechnology, Faculty of Engineering and Technology, SRM University, Kattankulathur 603 203, Tamil Nadu (India); Bhagavannarayana, G. [Crystal Growth and Crystallography Section, National Physical Laboratory, Krishnan Marg, New Delhi 110 012 (India)

    2015-06-15

    One of the alkali metal borates, lithium potassium borate (LiKB{sub 4}O{sub 7}) single crystal, was grown following two different micro step pulling movements employing the modified crystal puller. The influence of two different micro step pulling movements on the crystalline nature, optical properties and micro morphology of the grown LiKB{sub 4}O{sub 7} crystal was investigated by high resolution X-ray diffraction (HRXRD) analysis and birefringence interferometry and chemical etching techniques, respectively. HRXRD studies revealed that the crystalline perfection of the grown crystals is reasonably good. Interferometric images showed that the crystal grown under higher micro step pulling movement has very less number of scattering centers. The etching studies revealed that the crystal grown under higher micro steps pulling movement contains relatively low level dislocation density. - Graphical abstract: Diffraction curve recorded for LiKB{sub 4}O{sub 7} crystal from (a) top portion and (b) bottom portion. - Highlights: • LiKB{sub 4}O{sub 7} crystal was grown under two different micro stepping movements by the crystal puller. • Crystalline nature, optical properties and micro morphology of LiKB{sub 4}O{sub 7} were investigated. • The micro stepping pull movement reduces the dislocation density during the growth of LiKB{sub 4}O{sub 7} crystals.

  1. Measurement of surface phonon dispersion relations for LiF, NaF, and KCl through energy-analysed inelastic scattering of a helium atomic beam

    International Nuclear Information System (INIS)

    A crystal surface terminates abruptly one dimension of lattice periodicity, constituting a lattice defect with concomitant localized modes of vibration, termed surface phonons. Such surface phonons have previously been investigated in the long wavelength, non-dispersive regime. The present work reports the first observation of surface phonons in the short wavelength, dispersive range. The data allow for the first time a surface phonon dispersion curve to be plotted completely from origin to edge of the surface Brillouin zone. Measurements were made of phonons along the (anti GAMMA anti M) and (anti GAMMA anti X) azimuths of the LiF(001) surface and along the azimuth of NaF(001) and KC1(001) surfaces. The results are in substantial agreement with theoretical predictions, although for LiF the measured Rayleigh dispersion curve at M lies appreciably below the theoretical value, possibly reflecting the effects of surface relaxation. (orig.)

  2. AI-Li/SiCp composites and Ti-AI alloy powders and coatings prepared by a plasma spray atomization (PSA) technique

    Science.gov (United States)

    Khor, K. A.; Boey, F. Y. C.; Murakoshi, Y.; Sano, T.

    1994-06-01

    There has been increasing use of Al-Li alloys in the aerospace industry, due mainly to the low density and high elastic modulus of this material. However, the problem of low ductility and fracture toughness of this material has limited its present application to only weight- and stiffness-critical components. Development of Al-Li/ceramic composites is currently being investigated to enhance the service capabilities of this material. The Ti-Al alloy is also of interest to aerospace-type applications, engine components in particular, due to its attractive high-temperature properties. Preparation of fine powders by plasma melting of composite feedstock and coatings formed by plasma spraying was carried out to examine the effect of spray parameters on the microstructure and properties of these materials. Characterization of the powders and coatings was performed using the scanning electron microscope and image analyzer. Examination of the plasma-sprayed powders and coatings has shown that in the Al-Li/SiC composite there is melting of both materials to form a single composite particle. The SiC reinforcement was in the submicron range and contributed to additional strengthening of the composite body, which was formed by a cold isostatic press and consolidated by hot extrusion or hot forging processes. The plasma-sprayed Ti-Al powder showed four categories of microstructures: featureless, dendritic, cellular, and martensite-like.

  3. Collisions of low-energy antiprotons and protons with atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Luehr, Armin

    2010-02-18

    Antiproton (anti p) collisions have evolved to a powerful tool for the testing of dynamic electron correlations in atoms and molecules. While advances in the understanding of anti p collisions with the simplest one- and two-electron atoms, H and He, have been achieved experiment and theory did not agree for low-energy anti p+He collisions (<40 keV), stimulating a vivid theoretical activity. On the other hand, only very few theoretical anti p studies can be found considering molecular as well as other atomic targets, in contrast to proton (p) collisions. This is in particular true for anti p impacts on H{sub 2} despite its fundamental role in representing the simplest two-electron molecule. The obtained results may be useful for the anti p experiments at CERN (e.g., antihydrogen production) and in particular for the facility design of low-energy anti p storage rings (e.g., at FLAIR) where a precise knowledge of the anti p interaction with the dominant residual-gas molecule H{sub 2} is needed. In this work a nonperturbative, time-dependent numerical approach is developed which describes ionization and excitation of atoms or molecules by either anti p or p impact based on the impact-parameter method. A spectral close-coupling method is employed for solving the time-dependent Schroedinger equation in which the scattering wave function is expanded in (effective) one- or two-electron eigenstates of the target. This includes for the first time a full two-electron, two-center description of the H{sub 2} molecule in anti p collisions. The radial part of the one-electron eigenstates is expanded in B splines while the two-electron basis is obtained with a configurationinteraction approach. Calculations are performed for anti p collisions with H, H{sub 2}{sup +}, and H{sub 2} as well as with He and alkali-metal atoms Li, Na, K, and Rb. Additionally, data are obtained for p collisions with H{sub 2}, Li, Na, and K. The developed method is tested and validated by detailed

  4. Absorption and Recurrence Spectra of Sodium Rydberg Atom in a Strong External Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    WANG De-Hua; LIN Sheng-Lu

    2004-01-01

    Using core-scattered closed-orbit theory, we calculate the photoabsorption and the scaled recurrence spectra of sodium Rydberg atom in strong magnetic field below ionization threshold. The non-Coulombic nature of the ionic core have been modified by a model potential, which includes an attractive Coulomb potential and a short-ranged core potential. A family of core-scattered nonhydrogenic closed orbits have also been discovered. The Fourier transformed spectra of sodium atom have allowed direct comparison between peaks in such plot and the scaled action values of closed orbits. The new peaks in the recurrence spectra of sodium atom have been considered as effects caused by the core scattering of returning waves at the ionic core. The results are compared with those of hydrogen case, which show that the core-scattered effects play an important role in alkali-metal atoms.

  5. Absorption and Recurrence Spectra of Sodium Rydberg Atom in a Strong External Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    WANGDe-Hua; LINSheng-Lu

    2004-01-01

    Using core-scattered closed-orbit theory, we calculate the photoabsorption and the scaled recurrence spectra of sodium Rydberg atom in strong magnetic fied below ionization threshoM. The non-Coulombic nature of the ionic core have been modified by a model potential, which includes an attractive Coulomb potential and a short-ranged core potential. A family of core-scattered nonhydrogenic closed orbits have also been discovered. The Fourier transformed spectra of sodium atom have allowed direct comparison between peaks in such plot and the scaled action values of closed orbits. The new peaks in the recurrence spectra of sodium atom have been considered as effects caused by the core scattering of returning waves at the ionic core. The results are compared with those of hydrogen case, which show that the core-scattered effects play an important role in alkali-metal atoms.

  6. Optical tuning of the scattering length of cold alkaline earth atoms

    CERN Document Server

    Ciurylo, R; Julienne, P S

    2004-01-01

    It is possible to tune the scattering length for the collision of ultra-cold 1S0 ground state alkaline-earth atoms using an optical Feshbach resonance. This is achieved with a laser far detuned from an excited molecular level near the frequency of the atomic intercombination 1S0--3P1 transition. Simple resonant scattering theory, illustrated by the example of 40Ca, allows an estimate of the magnitude of the effect. Unlike alkali metal species, large changes of the scattering length are possible while atom loss remains small, because of the very narrow line width of the molecular photoassociation transition. This raises prospects for control of atomic interactions for a system without magnetically tunable Feshbach resonance levels.

  7. Double layer effects in electrocatalysis: the oxygen reduction reaction and ethanol oxidation reaction on Au(111), Pt(111) and Ir(111) in alkaline media containing Na and Li cations.

    Energy Technology Data Exchange (ETDEWEB)

    Lopes, Pietro P.; Strmcnik, Dusan; Jirkovsky, Jakub S.; Connell, Justin G.; Stamenkovic, Vojislav; Markovic, Nenad

    2016-03-15

    Oxygen reduction and ethanol oxidation reactions were studied on Au(111), Pt(111) and Ir(111) in alkaline solutions containing sodium and/or lithium cations. By keeping the same (111) surface orientation and exploring oxophilicity trends and non-covalent interactions between OHad and alkali metal cations (AMCn+), we were able to gain deep insights into the multiple roles that OHad plays in these important electrocatalytic reactions. Cyclic voltammetry experiments revealed that OHad formation initiates at distinct electrode potentials, governed by the oxophilicity of the specific metal surface, with further OHad adlayer stabilization by non-covalent alkali-cation interactions and affecting the formation of a “true oxide” layer at higher electrode potentials. Although OHad is a simple spectator for the ORR, it promotes the ethanol oxidation reaction (EOR) at lower potentials and act as spectator at high OHad coverages. By changing the alkali metal cation at the interface (Li+) on more oxophilic surfaces, it was possible to promote the EOR even more, relative to Na+, without changing the product distribution for the reaction. This cation effect suggests that OHad---Li+(H2O)x clusters can stabilize the ethoxide adlayer, thus improving the EOR activity. Our results indicate the importance of the entire electrochemical interface in determining the electrocatalytic activity during reaction.

  8. Pressure-induced emergence of unusually high-frequency transverse excitations in a liquid alkali metal: Evidence of two types of collective excitations contributing to the transverse dynamics at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Bryk, Taras [Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Street, UA-79011 Lviv (Ukraine); Lviv Polytechnic National University, 12 S. Bandera Street, UA-79013 Lviv (Ukraine); Ruocco, G. [Dipartimento di Fisica, Universita di Roma La Sapienza, 5 Piazzale Aldo Moro, I-00185 Roma (Italy); Center for Life Nano Science @Sapienza, Istituto Italiano di Tecnologia, 295 Viale Regina Elena, I-00161 Roma (Italy); Scopigno, T. [Dipartimento di Fisica, Universita di Roma La Sapienza, 5 Piazzale Aldo Moro, I-00185 Roma (Italy); IPCF-CNR, c/o Universita di Roma La Sapienza, 5 Piazzale Aldo Moro, I-00185 Roma (Italy); Seitsonen, Ari P. [Département de Chimie, Université de Zurich, Winterthurerstrasse 190, CH-8057 Zürich (Switzerland); Département de Chimie, École Normale Supérieure, 24 rue Lhomond, F-75005 Paris (France)

    2015-09-14

    Unlike phonons in crystals, the collective excitations in liquids cannot be treated as propagation of harmonic displacements of atoms around stable local energy minima. The viscoelasticity of liquids, reflected in transition from the adiabatic to elastic high-frequency speed of sound and in absence of the long-wavelength transverse excitations, results in dispersions of longitudinal (L) and transverse (T) collective excitations essentially different from the typical phonon ones. Practically, nothing is known about the effect of high pressure on the dispersion of collective excitations in liquids, which causes strong changes in liquid structure. Here dispersions of L and T collective excitations in liquid Li in the range of pressures up to 186 GPa were studied by ab initio simulations. Two methodologies for dispersion calculations were used: direct estimation from the peak positions of the L/T current spectral functions and simulation-based calculations of wavenumber-dependent collective eigenmodes. It is found that at ambient pressure, the longitudinal and transverse dynamics are well separated, while at high pressures, the transverse current spectral functions, density of vibrational states, and dispersions of collective excitations yield evidence of two types of propagating modes that contribute strongly to transverse dynamics. Emergence of the unusually high-frequency transverse modes gives evidence of the breakdown of a regular viscoelastic theory of transverse dynamics, which is based on coupling of a single transverse propagating mode with shear relaxation. The explanation of the observed high-frequency shift above the viscoelastic value is given by the presence of another branch of collective excitations. With the pressure increasing, coupling between the two types of collective excitations is rationalized within a proposed extended viscoelastic model of transverse dynamics.

  9. Collisions of low-energy antiprotons and protons with atoms and molecules

    International Nuclear Information System (INIS)

    Antiproton (anti p) collisions have evolved to a powerful tool for the testing of dynamic electron correlations in atoms and molecules. While advances in the understanding of anti p collisions with the simplest one- and two-electron atoms, H and He, have been achieved experiment and theory did not agree for low-energy anti p+He collisions (2 despite its fundamental role in representing the simplest two-electron molecule. The obtained results may be useful for the anti p experiments at CERN (e.g., antihydrogen production) and in particular for the facility design of low-energy anti p storage rings (e.g., at FLAIR) where a precise knowledge of the anti p interaction with the dominant residual-gas molecule H2 is needed. In this work a nonperturbative, time-dependent numerical approach is developed which describes ionization and excitation of atoms or molecules by either anti p or p impact based on the impact-parameter method. A spectral close-coupling method is employed for solving the time-dependent Schroedinger equation in which the scattering wave function is expanded in (effective) one- or two-electron eigenstates of the target. This includes for the first time a full two-electron, two-center description of the H2 molecule in anti p collisions. The radial part of the one-electron eigenstates is expanded in B splines while the two-electron basis is obtained with a configurationinteraction approach. Calculations are performed for anti p collisions with H, H2+, and H2 as well as with He and alkali-metal atoms Li, Na, K, and Rb. Additionally, data are obtained for p collisions with H2, Li, Na, and K. The developed method is tested and validated by detailed comparison of the present findings for p impacts and for anti p+He collisions with literature data. On the other hand, total and differential cross sections for ionization and excitation of the targets by anti p impact complement the sparse literature data of this kind. Results gained from different targets as well

  10. Development of Detection Method for Chlorates of Alkali Metals in Cosmetics%化妆品中碱金属氯酸盐的检测方法研究

    Institute of Scientific and Technical Information of China (English)

    杨轶眉; 李勤; 薛峰

    2014-01-01

    A thin layer chromatography(TCL)&potentiometric titration method was developed for the determination of chlo-rates of alkali metals in cosmetics. Chlorates were separated from other halates by thin layer chromatography and identified by the oxidation of iodide to form iodine. After identification,chlorate was reduced by zinc powder under acid conditions. The formed chloride was measured by potentiometric titration using a silver nitrate solution. The results showed that the recovery of the method was in the range of 81.4% to 105.2% under the concentration of 0.03% to 3.41% while being counted as chlorate ions(with relative standard deviation of not more than 10% ). Additionally,the detection and quantification limits were found to be 0.03% and 0.10% respectively.%建立了薄层色谱法和电位滴定法联用测定化妆品中碱金属氯酸盐含量的方法。用薄层色谱将氯酸盐从其他卤酸盐中分离,与碘化物形成碘来鉴别碱金属的氯酸盐。通过鉴别试验后,在酸性条件下氯酸盐被锌粉还原,所形成的氯化物用硝酸银溶液进行电位滴定。试验结果表明:在0.03%~3.41%(以氯酸根离子计)的质量分数范围内,加标回收率为81.4%~105.2%,相对标准偏差(RSD)≤10%;定性检出限为0.03%(质量分数),定量检出限为0.10%(质量分数)。

  11. Remote Control Effect of Li(+), Na(+), K(+) Ions on the Super Energy Transfer Process in ZnMoO4:Eu(3+), Bi(3+) Phosphors.

    Science.gov (United States)

    Ran, Weiguang; Wang, Lili; Tan, Lingling; Qu, Dan; Shi, Jinsheng

    2016-01-01

    Luminescent properties are affected by lattice environment of luminescence centers. The lattice environment of emission centers can be effectively changed due to the diversity of lattice environment in multiple site structure. But how precisely control the doped ions enter into different sites is still very difficult. Here we proposed an example to demonstrate how to control the doped ions into the target site for the first time. Alkali metal ions doped ZnMoO4:Bi(3+), Eu(3+) phosphors were prepared by the conventional high temperature solid state reaction method. The influence of alkali metal ions as charge compensators and remote control devices were respectively observed. Li(+) and K(+) ions occupy the Zn(2) sites, which impede Eu and Bi enter the adjacent Zn(2) sites. However, Na(+) ions lie in Zn(1) sites, which greatly promoted the Bi and Eu into the adjacent Zn(2) sites. The Bi(3+) and Eu(3+) ions which lie in the immediate vicinity Zn(2) sites set off intense exchange interaction due to their short relative distance. This mechanism provides a mode how to use remote control device to enhance the energy transfer efficiency which expected to be used to design efficient luminescent materials. PMID:27278286

  12. Remote Control Effect of Li+, Na+, K+ Ions on the Super Energy Transfer Process in ZnMoO4:Eu3+, Bi3+ Phosphors

    Science.gov (United States)

    Ran, Weiguang; Wang, Lili; Tan, Lingling; Qu, Dan; Shi, Jinsheng

    2016-01-01

    Luminescent properties are affected by lattice environment of luminescence centers. The lattice environment of emission centers can be effectively changed due to the diversity of lattice environment in multiple site structure. But how precisely control the doped ions enter into different sites is still very difficult. Here we proposed an example to demonstrate how to control the doped ions into the target site for the first time. Alkali metal ions doped ZnMoO4:Bi3+, Eu3+ phosphors were prepared by the conventional high temperature solid state reaction method. The influence of alkali metal ions as charge compensators and remote control devices were respectively observed. Li+ and K+ ions occupy the Zn(2) sites, which impede Eu and Bi enter the adjacent Zn(2) sites. However, Na+ ions lie in Zn(1) sites, which greatly promoted the Bi and Eu into the adjacent Zn(2) sites. The Bi3+ and Eu3+ ions which lie in the immediate vicinity Zn(2) sites set off intense exchange interaction due to their short relative distance. This mechanism provides a mode how to use remote control device to enhance the energy transfer efficiency which expected to be used to design efficient luminescent materials. PMID:27278286

  13. LiYbCl4(THF4

    Directory of Open Access Journals (Sweden)

    Lukas Richtera

    2011-06-01

    Full Text Available The title compound, di-μ-chlorido-dichlorido-1κ2Cl-tetrakis(tetrahydrofuran-1κ2O,2κ2O-lithiumytterbium(III, [LiYbCl4(C4H8O4], was prepared by the reaction of YbCl3(THF3 with LiCl in THF (THF is tetrahydrofuran. The central motif of the structure is a Yb(μ-Cl2Li ring. The Yb atom is hexacoordinated to four Cl atoms and two THF molecules oriented in a trans fashion. The Li atom has a tetrahedral environment and is coordinated to two Cl atoms and two THF molecules. No intermolecular interactions other than van der Waals forces were observed. Two of the THF molecules are disordered over two positions.

  14. Corrosion behavior of Fe-Ni-Cr alloys in the molten salt of LiCl-Li 2O at high temperature

    Science.gov (United States)

    Cho, S. H.; Zhang, J. S.; Shin, Y. J.; Park, S. W.; Park, H. S.

    2004-02-01

    At Korea Atomic Energy Research Institute (KAERI), we investigated the corrosion behavior of a series of Fe-Cr-Ni alloys with different chromium contents in molten LiCl and molten LiCl-25wt%Li 2O mixture at temperatures ranging from 923 to 1123 K. In molten LiCl, dense protective scale of LiCrO 2 grows outwardly while corrosion is accelerated by addition of Li 2O to LiCl. The basic fluxing of Cr 2O 3 by Li 2O would be the cause of accelerated corrosion. Because of low oxygen solubility and very high Li 2O activity in the molten LiCl-Li 2O mixture, Cr is preferentially corroded while Ni remains stable and thus, corrosion rate of the alloys in molten LiCl-Li 2O mixture increases with an increase in Cr content.

  15. Coherent control of charge exchange in strong-field dissociation of LiF

    Science.gov (United States)

    Armstrong, Greg; Esry, Brett

    2016-05-01

    The alkali-metal-halides family of molecules are useful prototypes in the study of laser-assisted charge exchange. Typically these molecules possess a field-free crossing between the ionic and covalent diabatic Born-Oppenheimer potential curves, leading to Li+ + F- and Li + F in LiF. These channels are energetically well-separated from higher-lying potentials, and may be easily distinguished experimentally. Moreover, charge exchange involves non-adiabatic transitions between the ionic and covalent channels, thereby allowing the investigation of physics beyond the Born-Oppenheimer approximation. The focus of this work is to control the preference between ionic and covalent dissociative products. We solve the time-dependent Schrödinger equation for the nuclear motion in full dimensionality, and investigate a pump-probe scheme for charge-exchange control. The degree of control is investigated by calculating the kinetic-energy release spectrum as a function of pump-probe delay for the ionic and covalent fragments. This work is supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy.

  16. Structure factors and phonon dispersion in liquid Li0.61Na0.39 alloy

    Indian Academy of Sciences (India)

    Arun Pratap; Kirit N Lad; K G Raval

    2004-08-01

    The phonon spectra for liquid Li and Na have been computed through the phenomenological model of Bhatia and Singh for disordered systems like liquids and glasses and the obtained results have been compared with the available data obtained by inelastic neutron scattering (INS) and inelastic X-ray scattering (IXS) experiments. The effective pair potentials and their space derivatives are important ingredients in the computation of the dispersion curves. The pair potentials are obtained using the pseudo-potential theory. The empty core model proposed by Ashcroft is widely used for pseudo-potential calculations for alkali metals. But, it is thought to be unsuitable for Li because of its simple 1s electronic structure. However, it can be used with an additional term known as Born–Mayer (BM) core term. The influence of the BM core term on the phonon dispersion is discussed. The same pseudo-potential formalism has been employed to obtain the dispersion relation in liquid Li0.61Na0.39 alloy. Apart from the phonon spectra, the Ashcroft–Langreth structure factors in the alloy are derived in the Percus–Yevick approximation.

  17. Potential Process for the Decontamination of Pyro-electrometallurgical LiCl-KCl Eutectic Salt Electrolyte

    Energy Technology Data Exchange (ETDEWEB)

    Griffith, Christopher S.; Sizgek, Erden; Sizgek, Devlet; Luca, Vittorio [Australian Nuclear Science and Technology Organisation (ANSTO), Institute of Materials Engineering, New Illawarra Road, Lucas Heights, New South Wales, 2234 (Australia)

    2008-07-01

    Presented here is a potential option with experimental validation for the decontamination of LiCl-KCl eutectic salt electrolyte from a pyro-electrometallurgical process by employing already developed inorganic ion exchange materials. Adsorbent materials considered include titano-silicates and molybdo- and tungstophosphates for Cs extraction, Si-doped antimony pyrochlore for Sr extraction and hexagonal tungsten bronzes for lanthanide (LN) and minor actinide (MA) polishing. Encouraging results from recent investigations on the removal of target elements (Cs, Sr and LN) from aqueous solutions containing varying concentrations of alkali and alkali metal contaminants which would be akin to a solution formed from the dissolution of spent LiCl-KCl eutectic salt electrolyte are presented. Further investigations have also shown that the saturated adsorbents can be treated at relatively low temperatures to afford potential waste forms for the adsorbed elements. Efficient evaporation and drying of a solution of dissolved LiCl-KCl eutectic salt electrolyte (50 L, 5 L.h{sup -1}) has been demonstrated using a Microwave-Heated Mechanical Fluidized Bed (MWMFB) apparatus. (authors)

  18. Control of inhomogeneous atomic ensembles of hyperfine qudits

    CERN Document Server

    Mischuck, Brian E; Deutsch, Ivan H

    2011-01-01

    We study the ability to control d-dimensional quantum systems (qudits) encoded in the hyperfine spin of alkali-metal atoms through the application of radio- and microwave-frequency magnetic fields in the presence of inhomogeneities in amplitude and detuning. Such a capability is essential to the design of robust pulses that mitigate the effects of experimental uncertainty and also for application to tomographic addressing of particular members of an extended ensemble. We study the problem of preparing an arbitrary state in the Hilbert space from an initial fiducial state. We prove that inhomogeneous control of qudit ensembles is possible based on a semi-analytic protocol that synthesizes the target through a sequence of alternating rf and microwave-driven SU(2) rotations in overlapping irreducible subspaces. Several examples of robust control are studied, and the semi-analytic protocol is compared to a brute force, full numerical search. For small inhomogeneities, < 1%, both approaches achieve average fide...

  19. Evidence for [18-Crown-6 Na]2[S2O4] in methanol and dissociation to Na2S2O4 and 18-Crown-6 in the solid state; accounting for the scarcity of simple oxy dianion salts of alkali metal crown ethers in the solid state.

    Science.gov (United States)

    Bruna, Pablo J; Greer, Scott; Passmore, Jack; Rautiainen, J Mikko

    2011-02-21

    [18-Crown-6 Na](2)S(2)O(4) complex was prepared in methanol solution but dissociates into 18-Crown-6 ((s)) and Na(2)S(2)O(4 (s)) on removal of the solvent. Evidence for complexation in methanol is supported by a quantitative mass analysis and the dissociation in the solid state by vibrational spectroscopy and powder X-ray diffraction. These observations are accounted for by investigating the energetics of complexation in solution and dissociation in the solid state using calculated density functional theory (DFT) gas phase binding enthalpies and free energies combined with conductor-like screening model (COSMO) solvation energies and lattice enthalpy and free energy terms derived from volume based thermodynamics (VBT). Our calculations show that complexation of alkali metal dianion salts to crown ethers are much less favorable than that of the corresponding monoanion salts in the solid state and that the formation of alkali metal crown complexes of stable simple oxy-dianion (e.g., CO(3)(2-), SO(4)(2-)) salts is unlikely. The roles of complexation with 18-Crown-6 and ion pair formation in the process of dissolution of Na(2)S(2)O(4) to methanol are discussed.

  20. New intermetallic phases in the Cu-Li-Sn system. The lithium-rich phases Li3CuSn and Li6Cu2Sn3

    International Nuclear Information System (INIS)

    The Li-rich ternary intermetallic compounds with the idealized end-member compositions Li3CuSn (CSD-427099) and Li6Cu2Sn3 (CSD-427100) were synthesized from the pure elements by induction melting in Ta crucibles and annealing at 400 circle C. Both powder and single-crystal XRD investigations were performed. Li3CuSn crystallizes in space group P6/mmm [a=4.5769(2), c=8.461(2) Aa; wR2=0.073 for 180 unique F2-values and 25 free variables]. All atoms are located along [00z], [1/3 2/3 z] and [2/3 1/3 z]; individual sites are arranged in layers parallel to (00.1). One site is fully, one partially occupied by Sn atoms. Fully but mixed occupation with Cu and Li atoms was found for one site. The remaining electron-density distribution resulting from the strong anisotropic displacement parallel to the c axis is considered in four further sites, which are mixed occupied with (Li, Cu, □), but modelled solely by Li atoms. The crystal structure exhibits analogies with that of Li2CuSn (F anti 43m); comparable layers occur parallel to {111} but the stacking sequence and packing density differs adopting cubic symmetry. In Li6Cu2Sn3 [space group R anti 32/m, a=4.5900(2), c=30.910(6) Aa; wR2=0.039 for 253 unique F2-values for 25 free variables] all atoms are arranged again at (00z), (1/3 2/3 z) and (2/3 1/3 z). Three sites are fully occupied (two by Sn atoms, a further one by Li atoms). Three additional positions are mixed occupied by Cu and Li atoms. The crystal structure is closely related to that of the binary phases Li13Sn5 and Li5Sn2; the substitution of Li by Cu atoms and vice versa is evident. The structural relationship to Li13Ag5Si6, which is permeable for Li ions, makes the title compound interesting as anode material in Li-ion batteries.

  1. Spatial atomic layer deposition on flexible porous substrates: ZnO on anodic aluminum oxide films and Al{sub 2}O{sub 3} on Li ion battery electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Kashish [Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309 (United States); Routkevitch, Dmitri; Varaksa, Natalia [InRedox, Longmont, Colorado 80544 (United States); George, Steven M., E-mail: Steven.George@Colorado.Edu [Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309 and Department of Mechanical Engineering, University of Colorado, Boulder, Colorado 80309 (United States)

    2016-01-15

    Spatial atomic layer deposition (S-ALD) was examined on flexible porous substrates utilizing a rotating cylinder reactor to perform the S-ALD. S-ALD was first explored on flexible polyethylene terephthalate polymer substrates to obtain S-ALD growth rates on flat surfaces. ZnO ALD with diethylzinc and ozone as the reactants at 50 °C was the model S-ALD system. ZnO S-ALD was then performed on nanoporous flexible anodic aluminum oxide (AAO) films. ZnO S-ALD in porous substrates depends on the pore diameter, pore aspect ratio, and reactant exposure time that define the gas transport. To evaluate these parameters, the Zn coverage profiles in the pores of the AAO films were measured using energy dispersive spectroscopy (EDS). EDS measurements were conducted for different reaction conditions and AAO pore geometries. Substrate speeds and reactant pulse durations were defined by rotating cylinder rates of 10, 100, and 200 revolutions per minute (RPM). AAO pore diameters of 10, 25, 50, and 100 nm were utilized with a pore length of 25 μm. Uniform Zn coverage profiles were obtained at 10 RPM and pore diameters of 100 nm. The Zn coverage was less uniform at higher RPM values and smaller pore diameters. These results indicate that S-ALD into porous substrates is feasible under certain reaction conditions. S-ALD was then performed on porous Li ion battery electrodes to test S-ALD on a technologically important porous substrate. Li{sub 0.20}Mn{sub 0.54}Ni{sub 0.13}Co{sub 0.13}O{sub 2} electrodes on flexible metal foil were coated with Al{sub 2}O{sub 3} using 2–5 Al{sub 2}O{sub 3} ALD cycles. The Al{sub 2}O{sub 3} ALD was performed in the S-ALD reactor at a rotating cylinder rate of 10 RPM using trimethylaluminum and ozone as the reactants at 50 °C. The capacity of the electrodes was then tested versus number of charge–discharge cycles. These measurements revealed that the Al{sub 2}O{sub 3} S-ALD coating on the electrodes enhanced the capacity stability. This S

  2. Effect of the (n, α) Nuclear Reaction of B10 and Li6 on the Retention of Nuclear Recoil Atoms in Solids

    International Nuclear Information System (INIS)

    The increase of initial retention in reactor-irradiated solid cobaltic complexes, chromates and dichromates can be achieved by mixing the compounds with highly powdered boron compounds (α - annealing). The thermal neutron ''fission'' products of B10 and particularly the a-particles can penetrate the crystal lattice of the material under examination and by introducing defects into it help to recombine the recoil interstitials with their parent vacancies. Potassium chromate seems to increase the Cr51 retention up to 12% when it is bombarded by neutrons in mixtures with powdered boric acid. Ammonium chromate and potassium dichromate did not show any increase. Trisethylenediamine cobalt (III) nitrate in mixtures with ammonium hydrogen tetraborate showed an increase of retention about 15% for a dose given from the n,a reaction of 20 Mrad. Lithium carbonate was also used in mixtures with potassium chromate, dichromate and ammonium chromate. An increase of about 9% in retention was achieved in potassium chromate. Ammonium chromate in mixtures with lithium carbonate showed an increase of 3.5% due to the n,a reaction while potassium dichromate showed an increase of 2%. The introduction of defects by the products of the n, α reaction of B10 and Li6 affects the isothermal annealing, increasing the irregularities as the dose due to the ''fission'' products increases. The dose was calculated from the Q of the nuclear reaction, and it was assumed that all of it was absorbed by the lattice. By microscopic examinations the size of microcrystals of boron and lithium compounds was found to be about a few microns, which allowed the ''fission'' products to cross the parent lattice and come into the examined material. (author)

  3. Hyperfine structure in photoassociative spectra of 6Li2 and 7Li2

    NARCIS (Netherlands)

    Abraham, E.R.I.; McAlexander, W.I.; Stoof, H.T.C.; Hulet, R.G.

    1996-01-01

    We present spectra of hyperfine resolved vibrational levels of the A1Σu+and 1 3Σg+ states of 6Li2 and 7Li2 obtained via photoassociation of colliding ultracold atoms in a magneto-optical trap. A simple first-order perturbation theory analysis accurately accounts for the frequency splittings and rela

  4. Microfabricated cells for chip-scale atomic clock based on coherent population trapping: Fabrication and investigation

    Directory of Open Access Journals (Sweden)

    S.V. Ermak

    2015-03-01

    Full Text Available A universal method for fabrication of miniature cells for frequency standards and quantum magnetometers containing 87Rb atoms in the atmosphere of inert gas neon based on integrated technologies is considered. The results of experimental studies of coherent population trapping signals observed for a series of cells which provided recovery of vapors of an alkali metal from the rubidium dichromate salt with the help of laser radiation are presented. The coherent population trapping signals with a typical linewidth of 2–3 kHz and a signal-to-noise ratio of 1500 in the 1-Hz bandwidth were observed, which allows one to provide a relative frequency stability of atomic clock of 10−11 at 100 s.

  5. Effects of alkali metals on catalyst of MnOx-CeO2/ZrO2-PILC in the low-temperature selective catalytic reduction%碱土金属对MnOx-CeO2/ZrO2-PILC催化剂SCR活性影响研究

    Institute of Scientific and Technical Information of China (English)

    沈伯雄; 陈建宏; 姚燕; 胡国丽

    2012-01-01

    The poisoning effects of alkali metals on low-temperature selective catalytic reduction (SCR) catalyst MnOx-CeO2/ZrO2-PILC were invested by the method of impregnation in the laboratory. It was indicated that the addition of Ca/Mg would decrease the activities of the catalyst, and the poisoning effects were contacted with the amount and acidity of the doped-alkali metal. X-ray diffraction (XRD) , H2-temperature programmed reduction (H2-TPR) , N2 adsorption-desorption and temperature-programmed desorption of NH3(NH3-TPD) were used to characterize the properties of the fresh and alkali earth doped catalysts. According to the results, the doped-alkali metals would inhibit the reduction properties, induce the loss in surface area and surface acidity.%采用浸渍法模拟低温选择性催化还原(SCR)催化剂MnOx-CeO2/ZrO2-PILC的碱土金属中毒特性,研究了碱土金属及其负载量对中毒程度的影响.实验表明,钙/镁的添加会引起催化剂中毒,催化剂中毒失活程度与碱土金属的负载量有关.运用X射线衍射(XRD)、H2程序升温还原(H2-TPR)、氮气吸脱附及NH3程序升温脱附(NH3-TPD)对新鲜催化剂以及碱土金属中毒后的催化剂进行了表征.结果表明,钙/镁中毒后催化剂的比表面积降低、催化剂氧化还原性和表面酸性减少,进而造成催化剂失活.

  6. Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

    DEFF Research Database (Denmark)

    Hummelshøj, Jens Strabo; Landis, David; Voss, Johannes;

    2009-01-01

    We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K (M1); and 1 alkali, alkaline earth or 3d/4d transition...

  7. Inelastic H+Li and H^-+Li^+ collisions and non-LTE Li I line formation in stellar atmospheres

    CERN Document Server

    Barklem, P S; Asplund, M

    2003-01-01

    Rate coefficients for inelastic collisions between Li and H atoms covering all transitions between the asymptotic states Li(2s,2p,3s,3p,3d,4s,4p,4d,4f)+H(1s) and Li^+ +H^- are presented for the temperature range 2000-8000 K based on recent cross-section calculations. The data are of sufficient completeness for non-LTE modelling of the Li I 670.8 nm and 610.4 nm features in late-type stellar atmospheres. Non-LTE radiative transfer calculations in both 1D and 3D model atmospheres have been carried out for test cases of particular interest. Our detailed calculations show that the classical modified Drawin-formula for collisional excitation and de-excitation (Li*+H Li*'+H) over-estimates the cross-sections by typically several orders of magnitude and consequently that these reactions are negligible for the line formation process. However, the charge transfer reactions collisional ion-pair production and mutual neutralization (Li*+H Li^+ +H^-) are of importance in thermalizing Li. In particular, 3D non-LTE calcu...

  8. Atomic Layer Deposition of Al2O3-Ga2O3 Alloy Coatings for Li[Ni0.5Mn0.3Co0.2]O2 Cathode to Improve Rate Performance in Li-Ion Battery.

    Science.gov (United States)

    Laskar, Masihhur R; Jackson, David H K; Guan, Yingxin; Xu, Shenzhen; Fang, Shuyu; Dreibelbis, Mark; Mahanthappa, Mahesh K; Morgan, Dane; Hamers, Robert J; Kuech, Thomas F

    2016-04-27

    Metal oxide coatings can improve the electrochemical stability of cathodes and hence, their cycle-life in rechargeable batteries. However, such coatings often impose an additional electrical and ionic transport resistance to cathode surfaces leading to poor charge-discharge capacity at high C-rates. Here, a mixed oxide (Al2O3)1-x(Ga2O3)x alloy coating, prepared via atomic layer deposition (ALD), on Li[Ni0.5Mn0.3Co0.2]O2 (NMC) cathodes is developed that has increased electron conductivity and demonstrated an improved rate performance in comparison to uncoated NMC. A "co-pulsing" ALD technique was used which allows intimate and controlled ternary mixing of deposited film to obtain nanometer-thick mixed oxide coatings. Co-pulsing allows for independent control over film composition and thickness in contrast to separate sequential pulsing of the metal sources. (Al2O3)1-x(Ga2O3)x alloy coatings were demonstrated to improve the cycle life of the battery. Cycle tests show that increasing Al-content in alloy coatings increases capacity retention; whereas a mixture of compositions near (Al2O3)0.5(Ga2O3)0.5 was found to produce the optimal rate performance.

  9. Prediction of superconductivity in Li-intercalated bilayer phosphorene

    Energy Technology Data Exchange (ETDEWEB)

    Huang, G. Q. [Department of Physics, Nanjing Normal University, Nanjing 210023 (China); National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Xing, Z. W., E-mail: zwxing@nju.edu.cn [National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Xing, D. Y. [National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Collaborative Innovation Center of Advanced Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China)

    2015-03-16

    It is shown that bilayer phosphorene can be transformed from a direct-gap semiconductor to a BCS superconductor by intercalating Li atoms. For the Li-intercalated bilayer phosphorene, we find that the electron occupation of Li-derived band is small and superconductivity is intrinsic. With increasing the intercalation of Li atoms, both increased metallicity and strong electron-phonon coupling are favorable for the enhancement of superconductivity. The obtained electron-phonon coupling λ can be larger than 1 and the superconducting temperature T{sub c} can be increased up to 16.5 K, suggesting that phosphorene may be a good candidate for a nanoscale superconductor.

  10. NMR spin-lattice relaxation study of 7Li and 93Nb nuclei in Ti- or Fe-doped LiNbO3:Mg single crystals

    Directory of Open Access Journals (Sweden)

    Tae Ho Yeom

    2016-04-01

    Full Text Available In this study, to understand the effects of paramagnetic impurities, we investigated the temperature dependent of the spin-lattice relaxation times of pure LiNbO3, LiNbO3:Mg, LiNbO3:Mg/Ti, LiNbO3:Mg/Fe, and LiNbO3:Mg/Fe (thermally treated at 500°C single crystals. The results for the LiNbO3:Mg single crystals doped with Fe3+ or Ti3+ are discussed with respect to the site distribution and atomic mobility of Li and Nb. In addition, the effects of a thermal treatment on LiNbO3:Mg/Fe single crystals were examined based on the T1 analysis of 7Li and 93Nb. It was found that the presence of impurities in the crystals induced systematic changes of activation energies concerning atomic mobility.

  11. Hydrogen storage in LiH: A first principle study

    Energy Technology Data Exchange (ETDEWEB)

    Banger, Suman, E-mail: sumanphy28@gmail.com; Nayak, Vikas, E-mail: sumanphy28@gmail.com; Verma, U. P., E-mail: sumanphy28@gmail.com [School of Studies in Physics, Jiwaji University, Gwalior-474011 (India)

    2014-04-24

    First principles calculations have been performed on the Lithium hydride (LiH) using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory. We have extended our calculations for LiH+2H and LiH+6H in NaCl structure. The structural stability of three compounds have been studied. It is found that LiH with 6 added Hydrogen atoms is most stable. The obtained results for LiH are in good agreement with reported experimental data. Electronic structures of three compounds are also studied. Out of three the energy band gap in LiH is ∼3.0 eV and LiH+2H and LiH+6H are metallic.

  12. Li2Se as a Neutron Scintillator

    International Nuclear Information System (INIS)

    We show that Li2Se:Te is a potential neutron scintillator material based on density functional calculations. Li2Se exhibits a number of properties favorable for efficient neutron detection, such as a high Li concentration for neutron absorption, a small effective atomic mass and a low density for reduced sensitivity to background gamma rays, and a small band gap for a high light yield. Our calculations show that Te doping should lead to the formation of deep acceptor complex VLi-TeSe, which can facilitate efficient light emission, similar to the emission activation in Te doped ZnSe

  13. Electronic properties of Li-doped zigzag graphene nanoribbons

    Science.gov (United States)

    Narin, P.; Kutlu, E.; Sarikavak-Lisesivdin, B.; Lisesivdin, S. B.; Özbay, E.

    2016-10-01

    Zigzag graphene nanoribbons (ZGNRs) are known to exhibit metallic behavior. Depending on structural properties such as edge status, doping and width of nanoribbons, the electronic properties of these structures may vary. In this study, changes in electronic properties of crystal by doping Lithium (Li) atom to ZGNR structure are analyzed. In spin polarized calculations are made using Density Functional Theory (DFT) with generalized gradient approximation (GGA) as exchange correlation. As a result of calculations, it has been determined that Li atom affects electronic properties of ZGNR structure significantly. It is observed that ZGNR structure exhibiting metallic behavior in pure state shows half-metal and semiconductor behavior with Li atom.

  14. Li2CuVO4: A high capacity positive electrode material for Li-ion batteries

    Science.gov (United States)

    Ben Yahia, Hamdi; Shikano, Masahiro; Yamaguchi, Yoichi

    2016-07-01

    The new compound Li2CuVO4 was synthesized by a solid state reaction route, and its crystal structure was determined from single crystal X-ray diffraction data. Li2CuVO4 was characterized by galvanometric cycling, cycle voltammetry, and electrochemical impedance spectroscopy. The structure of Li2CuVO4 is isotypic to Pmn21-Li3VO4. It can be described as a disordered wurtzite structure with rows of Li1/Cu1 atoms alternating with rows of (Li2/Cu2)-V-(Li2/Cu2) atoms along [100]. All cations are tetrahedrally coordinated. The lithium and copper atoms are statistically disordered over two crystallographic sites. The electrochemical cycling between 2.0 and 4.7 V indicates that almost two lithium atoms could be extracted and re-intercalated. This delivers a maximum discharge capacity of 257 mA h g-1 at a C/50 rate (theoretical capacity = 139 mA h g-1 for one lithium). Li2CuVO4 shows also high rate capability with a capacity of 175 mA h g-1 at 1C rate. This demonstrates that Cu-based compounds can be very interesting as electrodes for Li-ion batteries if Cu-dissolution is avoided.

  15. Structure characteristics and electrochemical properties of LiMn2O4 modified by LiCoO2

    Institute of Scientific and Technical Information of China (English)

    Zhenping Cai; Mingxun Li; Shigang Lu; Weihua Jin

    2005-01-01

    In order to improve the cycle performance of LiMn2O4, the modified LiMn2O4 was prepared by solid-state reactions using LiMn2O4 and LiCoO2 as precursors. XRD and EDS were used to study the structure properties of the modified LiMn2O4. The electrochemical properties of the modified LiMn2O4 were also investigated. The results show that Li and Co atoms could insert into the LiMn2O4 crystal lattice and a newly formed spinel phase, modified LiMn2O4 was obtained. The modified LiMn2O4 exhibits excellent cycle ability at room and elevated temperatures compared to pure LiMn2O4. The improved electrochemical stability of the modified LiMn2O4 attributes to the entrance of Li and Co ions inserted into the spinel crystal structure.

  16. 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.

  17. Atomic and Molecular Opacities for Brown Dwarf and Giant Planet Atmospheres

    CERN Document Server

    Sharp, C M; Sharp, Christopher M.; Burrows, Adam

    2006-01-01

    We present a comprehensive description of the theory and practice of opacity calculations from the infrared to the ultraviolet needed to generate models of the atmospheres of brown dwarfs and extrasolar giant planets. Methods for using existing line lists and spectroscopic databases in disparate formats are presented and plots of the resulting absorptive opacities versus wavelength for the most important molecules and atoms at representative temperature/pressure points are provided. Electronic, ro-vibrational, bound-free, bound-bound, free-free, and collision-induced transitions and monochromatic opacities are derived, discussed, and analyzed. The species addressed include the alkali metals, iron, heavy metal oxides, metal hydrides, $H_2$, $H_2O$, $CH_4$, $CO$, $NH_3$, $H_2S$, $PH_3$, and representative grains. [Abridged

  18. Charge transfer and ionization in proton-alkali atoms collisions with and without electric field

    International Nuclear Information System (INIS)

    The classical trajectory Monte Carlo simulation has been used to investigate the collisions of protons with alkali metal atoms in their ground state. Model interaction potential has been used to describe the electron-ionic core interaction. The cross sections for the capture and ionization in the energy range 1-100 keV/amu have been calculated and compared with the available experimental and theoretical results. The effects of the presence of a strong static electric field in different geometrical features on the capture and ionization cross sections have also been investigated. It has been found that the electric field causes the cross section for the capture to decrease while for the ionization enhance dramatically. Many of the null field features are retained. The analyses of the final state n, l-distribution in the electron capture process reveals H(2p) to be the most populated level in both the cases, with and without electric field. (author)

  19. Modified Li chains as atomic switches

    KAUST Repository

    Wunderlich, Thomas

    2013-09-06

    We present electronic structure and transport calculations for hydrogen and lithium chains, using density functional theory and scattering theory on the Green\\'s function level, to systematically study impurity effects on the transmission coefficient. To this end we address various impurity configurations. Tight-binding results allow us to interpret our the findings. We analyze under which circumstances impurities lead to level splitting and/or can be used to switch between metallic and insulating states. We also address the effects of strongly electronegative impurities.

  20. Synthesis and Performance of LiMnO2 as Cathodes for Li-ion Batteries

    Institute of Scientific and Technical Information of China (English)

    ZHAO Shi-xi; LIU Han-xing; OUYANG Shi-xi; LI Qiang

    2003-01-01

    Two structure types of LiMnO2 were synthesized by sol-gel method and ion-exchange method respectively.The results indicate that orthorhombic phase LiMnO2 is more stable than layered LiMnO2,o-LiMnO2 can be synthesized directly by sol-gel methods followed by heat-treated in argon,but layered LiMnO2 was obtained only by indirect methods such as ion-exchange method.In this paper,we first synthesized layered NaMnO2 by the sol-gel method,and then obtained layered LiMnO2 by the ion-exchange method.The phase constitution,chemical composition,and images of the products were tested by XRD,AAS (atomic absorption spectroscopy) and SEM.The electrochemical performances of the two structural types of LiMnO2 are obviously different during the initial few cycles,but later they both have a good capacity-retaining ability.The capacity of layered structure LiMnO2 is higher than that of o-LiMnO2.

  1. Li2Se:Te as a neutron scintillator

    International Nuclear Information System (INIS)

    We show that Li2Se:Te is a potential neutron scintillator material based on density functional calculations. Li2Se exhibits a number of properties favorable for efficient neutron detection, such as a high Li concentration for neutron absorption, a small effective atomic mass and a low density for reduced sensitivity to background gamma rays, and a small band gap for a high light yield. Our calculations show that Te doping should lead to the formation of deep acceptor complex VLi–TeSe, which can facilitate efficient light emission, similar to the emission activation in Te doped ZnSe. - Highlights: • Te doped Li2Se is proposed as a promising neutron scintillator based on density functional calculations. • Li2Se has a high Li concentration, a low density, and a small band gap, favorable for neutron detection. • Li2Se can be activated by VLi–TeSe

  2. Determination of Alkali Metals, Ammonium Ion and Alkyl Amines by Non-Suppressed Ion Chromatography%非抑制型离子色谱法测定碱金属、铵离子和烷基胺

    Institute of Scientific and Technical Information of China (English)

    于泓; 李萍

    2001-01-01

    The determination of Li+,Na+,NH+4,K+,CH3NH2,CH3CH2NH2 and CH3CH2CH2NH2 by non-suppressed ion chromatography using sulfamic acid as mobile phase is described. A cation-exchange column was employed for separation with conductivity detection. The effect of the eluent concentration on retention value was studied. The retention value of ions decreased with increasing the eluent concentration.The suitable eluent concentration was 4.0 mmol/L. When 4.0 mmol/L sulfamic acid was used as mobile phase, the detection limits(mg/L) for Li+,Na+,NH+4,K+,CH3NH2,CH3CH2NH2 and CH3CH2CH2NH2 were 0.008,0.029,0.027,0.099,0.069,0.163 and 0.417 and the linear ranges of calibration curve(mg/L) were 0.008-20,0.029-20,0.027-20,0.099-30,0.069-30,0.163-40 and 0.417-40, respectively. The method has been applied to the determination of tap water samples. The recoveries of added standard were 94.0%-97.6%.%采用非抑制型离子色谱法、以氨磺酸作流动相分离测定了Li+、Na+、NH+4、K+、甲胺、乙胺和正丙胺等7种物质,研究了氨磺酸流动相浓度对溶质保留值的影响。结果发现,随着流动相浓度的增大,溶质保留值减小;适宜的流动相浓度为4.0 mmol/L。以4.0 mmol/L氨磺酸为流动相测得上述7种物质的检出限及工作曲线的线性回归方程。方法应用于自来水试样的分析,结果良好。

  3. Thermodynamics Study of Effects of Alkali Metals on Mercury Transformation During Co-combustion of Biomass With Coal%生物质与煤混燃过程中碱金属对汞氧化影响的热力学研究

    Institute of Scientific and Technical Information of China (English)

    余婉璇; 刁永发; 沈恒

    2012-01-01

    针对生物质中C1和碱金属含量高的特点,研究生物质与煤混燃过程中Hg的氧化机制.使用化学热力学软件Chemical Equilibrium with Applications(CEA)建立C/H/O/N/S/C1/K/Na模型,分析碱金属元素K、Na与非金属元素Cl和S的反应,发现1 100K以下Cl仍然主要以HCl形式存在,SO2的含量逐渐减少,碱金属主要以碱金属硫酸盐(A2SO4)的形式存在,这对Hg的氧化反应变得更为有利,同时随着生物质的添加,这种趋势更为明显.同时使用动力学软件Chemkin4.1构建了Hg/C/H/O/N/S/C1/K/Na的化学和气相平衡模型,进一步研究了生物质与煤混燃过程中对Hg氧化的影响.计算结果表明,生物质与煤之比越高,对Hg的氧化越有利,生物质中高含量的C1是促进Hg氧化最主要的因素,而K、Na的存在对Hg的氧化有进一步的促进作用,这进一步证实了热力学计算结果.%The oxidation mechanism of mercury during co-combustion biomass with coal was studied because of the high content of Cl and alkali metal of the biomass. C/H/O/N/S/ Cl/K/Na model was established with chemical thermodynamics software CEA, and the interaction between alkali metals and chlorine or sulfur were analyzed. It is founded that below 1 100K, Cl is still mainly in the form of HC1, the content of SO2 decreases, and the alkali metals exist in the form of alkali sulfate (A2SO4), which will contribute to the oxidation of Hg. And with the addition of biomass, this trend becomes more apparent. Hg/C/H/O/N/S/Cl/Hg/K/Na chemical and phase equilibrium model was established based on previous studies with CHEMKIN 4.1, and the effect of biomass co-firing with coal on Hg oxidation was further studied. Chemical and phase equilibrium calculations results show that the more the ratio of biomass and coal is, the better the oxidation of Hg. The high content of Cl in the biomass is the most important factor to promote Hg oxidation, and the presence of K and Na will further promote Hg oxidation

  4. New intermetallic phases in the Cu-Li-Sn system. The lithium-rich phases Li{sub 3}CuSn and Li{sub 6}Cu{sub 2}Sn{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Fuertauer, Siegfried; Flandorfer, Hans [Wien Univ. (Austria). Inst. fuer Anorganische Chemie (Materialchemie); Effenberger, Herta S. [Wien Univ. (Austria). Inst. fuer Mineralogie und Kristallographie

    2016-04-01

    The Li-rich ternary intermetallic compounds with the idealized end-member compositions Li{sub 3}CuSn (CSD-427099) and Li{sub 6}Cu{sub 2}Sn{sub 3} (CSD-427100) were synthesized from the pure elements by induction melting in Ta crucibles and annealing at 400 {sup circle} C. Both powder and single-crystal XRD investigations were performed. Li{sub 3}CuSn crystallizes in space group P6/mmm [a=4.5769(2), c=8.461(2) Aa; wR{sub 2}=0.073 for 180 unique F{sup 2}-values and 25 free variables]. All atoms are located along [00z], [1/3 2/3 z] and [2/3 1/3 z]; individual sites are arranged in layers parallel to (00.1). One site is fully, one partially occupied by Sn atoms. Fully but mixed occupation with Cu and Li atoms was found for one site. The remaining electron-density distribution resulting from the strong anisotropic displacement parallel to the c axis is considered in four further sites, which are mixed occupied with (Li, Cu, □), but modelled solely by Li atoms. The crystal structure exhibits analogies with that of Li{sub 2}CuSn (F anti 43m); comparable layers occur parallel to {111} but the stacking sequence and packing density differs adopting cubic symmetry. In Li{sub 6}Cu{sub 2}Sn{sub 3} [space group R anti 32/m, a=4.5900(2), c=30.910(6) Aa; wR{sub 2}=0.039 for 253 unique F{sup 2}-values for 25 free variables] all atoms are arranged again at (00z), (1/3 2/3 z) and (2/3 1/3 z). Three sites are fully occupied (two by Sn atoms, a further one by Li atoms). Three additional positions are mixed occupied by Cu and Li atoms. The crystal structure is closely related to that of the binary phases Li{sub 13}Sn{sub 5} and Li{sub 5}Sn{sub 2}; the substitution of Li by Cu atoms and vice versa is evident. The structural relationship to Li{sub 13}Ag{sub 5}Si{sub 6}, which is permeable for Li ions, makes the title compound interesting as anode material in Li-ion batteries.

  5. Theoretical atomic collision physics

    Energy Technology Data Exchange (ETDEWEB)

    Lane, N.F. (Rice Univ., Houston, TX (USA) Rice Univ., Houston, TX (USA). Quantum Inst.)

    1990-01-01

    The theoretical atomic physics at Rice University focuses on obtaining a better understanding of the mechanisms that control inelastic collisions between excited atoms and atoms, molecules and ions. Particular attention is given to systems and processes that are of potential importance to advanced energy technologies. In the current year, significant progress has been made in quantitative studies of: quenching of low-Rydberg Na atoms in thermal energy collisions with He, Ne and Ar atoms; selective excitation resulting from charge transfer in collisions of highly stripped ions of He, Li, C, and with Li, Na and He atoms and H{sub 2} molecules at keV energies; differential elastic and single, and double electron transfer in He{sup ++} collisions with He at keV energies; inelastic electron-transfer in ultra-low-energy-energy (T=8 to 80K) collisions between {sup 3}He{sup +} and {sup 4}He and {sup 4}He{sup +} and {sup 3}He; a formalism for ionization by electron impact of ions in dense, high temperature plasmas.

  6. Density function study of H2 adsorption on LiB (0 1 0) surface

    International Nuclear Information System (INIS)

    First principles periodic slab calculations based on density functional theory (DFT) have been used to investigate the adsorption of H2 molecules on LiB (0 1 0) surface. Preferred adsorption sites, adsorption energy and electronic structure of the H2/LiB(0 1 0) systems were calculated separately. It was found that H2 adsorbed on the Li-B bridge site was more favorable than the other three sites (Li-top, B-top and hollow vertical). The calculated adsorption energy on the Li-B bridge site was 4.076 eV, belonging to a strong chemical adsorption. The nature of H2 adsorbing on the LiB surface was mainly due to the interactions among H 1s, B 2s and B 2p states. On the Li-B bridge site, covalent bonds formed between B and H atoms, while Li and H atoms formed ionic bonds.

  7. Li-Ge-H system: Hydrogenation and structural properties of LiGeHx (0

    Science.gov (United States)

    Pavlyuk, V.; Ciesielski, W.; Kulawik, D.; Prochwicz, W.; Rożdżyńska-Kiełbik, B.

    2016-11-01

    The synthesis, isothermal section at 450 °C of the Li-Ge-H system in the concentration region from 40 at.% Li to 70 at.% Li and structural characterizations of the observed phases are reported. The hydrogenation and structural properties of the LiGeHx (0 < x < 0.25) phase were studied by volumetric analysis and X-ray diffraction. The absorption of hydrogen by LiGe binary compound produce the ternary hydride phase LiGeHx (0 < x < 0.25), thus the volume tetragonal unit cell increases on 1.8 Å3. The LiGeHx solid solution is formed by means of the insertion of hydrogen atoms into tetrahedral voids of parent LiGe structure. The extension of homogeneity range of LiGeHx (0 < x < 0.25) phase and its crystal structure were more precisely refined using X-ray diffraction data. Electronic structure calculations reveal an increased occupation of electronic states at the Fermi level for LiGeHx in comparison to LiGe.

  8. Direction-dependent RBS channelling studies in ion implanted LiNbO3

    Science.gov (United States)

    Wendler, E.; Becker, G.; Rensberg, J.; Schmidt, E.; Wolf, S.; Wesch, W.

    2016-07-01

    Damage formation in ion implanted LiNbO3 was studied by Rutherford backscattering spectrometry (RBS) along various directions of the LiNbO3 crystal. From the results obtained it can be unambiguously concluded that Nb atoms being displaced during ion implantation preferably occupy the free octahedron sites of the LiNbO3 lattice structure and most likely also form NbLi antisite defects.

  9. Adsorption and Deposition of Li2O2 on TiC{111} Surface.

    Science.gov (United States)

    Wang, Zhenyu; Sun, Jianwei; Cheng, Yonghong; Niu, Chunming

    2014-11-01

    A recent experimental study from Bruce's group demonstrated the feasibility of TiC as a cathode material for Li air battery. We investigate Li2O2 adsorption and deposition on TiC{111} surface by periodic density functional theory calculation. The results showed that, upon interaction with Ti-terminated TiC{111} surface, Li2O2 clusters reassembled into a saturated periodic two atomic layer coating in which each O atom was bonded to three Ti atoms to form a O layer equivalent to the layer formed by O2 surface oxidation, and the Li atoms sat on the top. The atomic arrangement of O and Li layers is the same as that of O2Li1 layers normal to ⟨0001⟩ direction in Li2O2 crystal structure. Interface models constructed based on this lead showed that the growth of Li2O2 can be continued through a surface conduction mechanism to form Li2O2 coating with lattice parameters almost identical to those of the standard Li2O2 unit cell. The results support the experimental discovery from Bruce's group. PMID:26278770

  10. Modeling Li-ion conductivity in LiLa(PO{sub 3}){sub 4} powder

    Energy Technology Data Exchange (ETDEWEB)

    Mounir, Ferhi, E-mail: ferhi.mounir@gmail.com [Laboratoire de Physicochimie des Materiaux Mineraux et leurs Applications, Centre National des Recherches en Sciences des Materiaux, BP No. 73, 8027 Soliman (Tunisia); Karima, Horchani-Naifer [Laboratoire de Physicochimie des Materiaux Mineraux et leurs Applications, Centre National des Recherches en Sciences des Materiaux, BP No. 73, 8027 Soliman (Tunisia); Khaled, Ben Saad [Laboratoire de Photovoltaieque, Centre des Recherches et des Technologies de l' Energie, Technopole Borj Cedria, BP No. 95, 2050 Hammam Lif (Tunisia); Mokhtar, Ferid [Laboratoire de Physicochimie des Materiaux Mineraux et leurs Applications, Centre National des Recherches en Sciences des Materiaux, BP No. 73, 8027 Soliman (Tunisia)

    2012-07-01

    Polycrystalline powder and single-crystal of LiLa(PO{sub 3}){sub 4} are synthesized by solid state reaction and flux technique, respectively. A morphological description of the obtained product was made based on scanning electron microscopy micrographs. The obtained powder was characterized by X-ray powder diffraction, FTIR and Raman spectroscopies. Ionic conductivity of the LiLa(PO{sub 3}){sub 4} powder was measured and evaluated over a temperature range from 553 to 913 K. Single crystals of LiLa(PO{sub 3}){sub 4} are characterized by single-crystal X-ray diffraction. The LiLa(PO{sub 3}){sub 4} structure was found to be isotypic with LiNd(PO{sub 3}){sub 4}. It crystallizes in the monoclinic system with space group C2/c and cell parameters: a=16.635(6) A, b=7.130(3) A, c=9.913(3) A, {beta}=126.37(4) Degree-Sign , V=946.72(6) A{sup 3} and Z=4. The LiLa(PO{sub 3}){sub 4} structure was described as an alternation between spiraling chains (PO{sub 3}){sub n} and (La{sup 3+}, Li{sup +}) cations along the b direction. The small Li{sup +} ions, coordinated to four oxygen atoms, were located in the large connected cavities created between the LaO{sub 8} polyhedra and the polyphosphate chains. The jumping of Li{sup +} through tunnels of the crystalline network was investigated using complex impedance spectroscopy. The close value of the activation energies calculated through the analysis of conductivity data and loss spectra indicate that the transport in the investigated system is through hopping mechanism. The correlation between ionic conductivity of LiLa(PO{sub 3}){sub 4} and its crystallographic structure was investigated and the most probably transport pathway model was determined.

  11. Li(+) Local Structure in Li-Tetraglyme Solvate Ionic Liquid Revealed by Neutron Total Scattering Experiments with the (6/7)Li Isotopic Substitution Technique.

    Science.gov (United States)

    Saito, Soshi; Watanabe, Hikari; Hayashi, Yutaka; Matsugami, Masaru; Tsuzuki, Seiji; Seki, Shiro; Canongia Lopes, José N; Atkin, Rob; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi; Kameda, Yasuo; Umebayashi, Yasuhiro

    2016-07-21

    Equimolar mixtures of lithium bis(trifluoromethanesulfonyl)amide (LiTFSA) and tetraglyme (G4: CH3O-(CH2CH2O)4-CH3) yield the solvate (or chelate) ionic liquid [Li(G4)][TFSA], which is a homogeneous transparent solution at room temperature. Solvate ionic liquids (SILs) are currently attracting increasing research interest, especially as new electrolytes for Li-sulfur batteries. Here, we performed neutron total scattering experiments with (6/7)Li isotopic substitution to reveal the Li(+) solvation/local structure in [Li(G4)][TFSA] SILs. The experimental interference function and radial distribution function around Li(+) agree well with predictions from ab initio calculations and MD simulations. The model solvation/local structure was optimized with nonlinear least-squares analysis to yield structural parameters. The refined Li(+) solvation/local structure in the [Li(G4)][TFSA] SIL shows that lithium cations are not coordinated to all five oxygen atoms of the G4 molecule (deficient five-coordination) but only to four of them (actual four-coordination). The solvate cation is thus considerably distorted, which can be ascribed to the limited phase space of the ethylene oxide chain and competition for coordination sites from the TFSA anion. PMID:27388117

  12. Structural observation of Li2S-GeS2 superionic glasses

    International Nuclear Information System (INIS)

    Time-of-flight neutron diffraction measurements have been performed to investigate the structure of Li2S-GeS2 superionic glasses synthesized by mechanical alloying. The total correlation functions have the positive and the negative peaks, which correspond to Ge-S and Li-S nearest-neighbour correlations, respectively. The coordination number of S atoms around a Ge atom indicates that Ge atom is tetrahedrally coordinated by S atoms and GeS4 tetrahedra consist of not only bridging S but also non-bridging S. The coordination number of S atoms around a Li atom indicates that mobile Li ions are coordinated by three non-bridging S

  13. Ab initio evaluations of the He solubility in liquid Li

    Energy Technology Data Exchange (ETDEWEB)

    Sedano, Luis A. [EURATOM-CIEMAT Assoc., Materials for Fusion Program, Bd. 43 P0.04, Avda. Complutense 22, 28040 Madrid (Spain)]. E-mail: luis.sedano@ciemat.es; Hassanein, Ahmed [Argonne Nat. Lab, 9700 South Class Av., Argonne, IL (United States)]. E-mail: hassanein@anl.gov; Sanz, Javier [ETSII-UNED, c/Juan del Rosal, 12, 28040 Madrid (E) (Spain)]. E-mail: jsanz@ind.UNED.es

    2005-11-15

    Modified embedding atom methods (MEAM) are developed to have predictions of the partial molar heat of solution (-H{sub s}) by direct simulation of metal cohesion, He-metal and He-He interaction. Transitions from crystalline Li to configurations, having the liquid Li structure's factors (h-bar (q)), are simulated ab initio. Once h-bar (q) reproduced, He atoms are added, one by one, to the Li system. Parallel lines for each case, with slopes clearly independent on the number of He atoms in the system, are obtained for energy versus pressure at given temperatures. Average differences between two adjacent parallels at zero pressure, once kinetic energy of the system discounted, represents the energy gained by an He atom when added to the Li system, related to the solution energy -H{sub s}. The molar excess entropy of gas in solution (S-bar {sub l}{sup ex}) is previously evaluated following diverse fundamental approaches: a 'thermodynamic liquid-hole' (TL-H) model for alkali liquids and a statistical-mechanics (Neff and McQuarrie's) model (SMM). Between 600 and 900 deg. C, a typical range of interest for the use of Li in fusion technology, the computed values for the (He) Henry's constant in Li range from 8x10{sup -14} to 10{sup -13} at. fr. Pa{sup -1}.

  14. Isotope ratio determination of lithium in acidic medium employing Li2BO2+ by TIMS

    International Nuclear Information System (INIS)

    Lithium isotopic composition data are required in many fields such as geochemistry, astrophysics, nuclear technology and biomedicine. Thermal Ionization Mass Spectrometry and in the recent years, MC-ICPMS are the two popular techniques used for obtaining information on 6Li/7Li isotopic ratio. Isotopic fractionation, especially for elements of low atomic masses like lithium degrades the precision of isotope ratios. A number of approaches using atomic (Li+) or molecular (Li2BO2+ or Li2F+) ion, single or multiple filament loading procedures have been followed to improve the precision of TIMS analysis. Existing sample preparation and filament loading techniques require modification depending on the history of the sample or treatment procedures followed. Our laboratory has followed the Li2BO2+ method using single filament assembly due to the reasonably high precision obtained at masses 55 to 57 as compared to Li+ at masses 6 and 7

  15. Split window resonances for the photoionization of spin-orbit coupled subshell states in alkali atoms

    Energy Technology Data Exchange (ETDEWEB)

    Koide, M. [Department of Science and Technology, Meisei University, Tokyo 191-8656 (Japan)]. E-mail: mkoide@galaxy.ocn.ne.jp; Koike, F. [School of Medicine, Kitasato University, Kanagawa 228-8555 (Japan); Azuma, Y. [PhotonFactory, IMSS, KEK, Ibaraki 305-0801 (Japan); Nagata, T. [Department of Science and Technology, Meisei University, Tokyo 191-8656 (Japan)

    2005-06-15

    We study the origin of dual window-type 3s->4p photoexcitation resonances of potassium atoms that have been observed previously [M. Koide et al., J. Phys. Soc. Jpn. 71 (2002) 1676] by means of photoion spectroscopy. We also consider the sub-valence shell photoexcitations of other alkali metal atoms. In potassium 3p photoionizations, the photoion energy levels may be labeled by their total angular momenta, and they are well separated due to the spin-orbit couplings in 3p subshells. The system of a photoion and a photoelectron is therefore a superposition of different total spin states if expressed in terms of the LS-coupling scheme. The ionization continuum may couple with several intermediate discrete states with different total spin quantum numbers, giving a possibility to observe split resonance structures in the spectra of 3s->np photoexcitations and in other alkali-atom photoexcitations. We discuss the dual window-type resonances in potassium, rubidium, and cesium atoms.

  16. Light-induced atom desorption from glass surfaces characterized by X-ray photoelectron spectroscopy

    Science.gov (United States)

    Kumagai, Ryo; Hatakeyama, Atsushi

    2016-07-01

    We analyzed the surfaces of vitreous silica (quartz) and borosilicate glass (Pyrex) substrates exposed to rubidium (Rb) vapor by X-ray photoelectron spectroscopy (XPS) to understand the surface conditions of alkali metal vapor cells. XPS spectra indicated that Rb atoms adopted different bonding states in quartz and Pyrex. Furthermore, Rb atoms in quartz remained in the near-surface region, while they diffused into the bulk in Pyrex. For these characterized surfaces, we measured light-induced atom desorption (LIAD) of Rb atoms. Clear differences in time evolution, photon energy dependence, and substrate temperature dependence were found; the decay of LIAD by continuous ultraviolet irradiation for quartz was faster than that for Pyrex, a monotonic increase in LIAD with increasing photon energy from 1.8 to 4.3 eV was more prominent for quartz, and LIAD from quartz was more efficient at higher temperatures in the range from 300 to 580 K, while that from Pyrex was almost independent of temperature.

  17. Optical waveguides in LiNbO3 and stoichiometric LiNbO3 crystals by proton exchange

    Institute of Scientific and Technical Information of China (English)

    LI ShiLing

    2008-01-01

    The formation of optical planar waveguides in LiNbO3 and stoichiometric LiNbO3 crystals by proton exchange was reported. The prism-coupling method was used to characterize the dark-line spectroscopy at the wavelength of 633 and 1539 nm, re-spectively. The mode optical near-field outputs from proton-exchanged LiNbO3 and SLN waveguides at 633 nm were presented. The mode field from stoichiometric LiNbO3 (SLN) waveguide is lighter and more uniform than that from LiNbO3 waveguide, which means the quality of the waveguide in SLN crystal is better than that of the LiNbO3 waveguide. For proton-exchanged LiNbO3 waveguides, the evo-lution of the refractive index profile with annealing was presented. The disorder profiles of Nb atoms in proton-exchanged LiNbO3 waveguides were obtained by Rutherford backscattering/channeling technique. It is shown that the longer the exchange time, the larger the displacement of Nb atoms.

  18. Li+ intercalation in isostructural Li2VO3 and Li2VO2 with O2- and mixed O2-/F- anions

    OpenAIRE

    Chen, R.; Ren, S.; Yavuz, M. (Murat); Guda, A.A.; Shapovalov, V.; Witter, R.; Fichtner, M.; Hahn, H.

    2015-01-01

    Mixed-anion materials for Li-ion batteries have been attracting attention in view of their tunable electrochemical properties. Herein, we compare two isostructural (Fm3m) model intercalation materials Li2VO3 and Li2VO2F with O2- and mixed O2-/F- anions, respectively. Synchrotron X-ray diffraction and pair distribution function data confirm large structural similarity over long-range and at the atomic scale for these materials. However, they show distinct electrochemical properties and kinetic...

  19. Lattice dynamics in Bosonic 7 Li

    Science.gov (United States)

    Chen, Huiyao Y.; Jung, Minwoo; Rabinowitz, Jacob; Madjarov, Ivaylo S.; Cheung, Hil F. H.; Patil, Yogesh Sharad; Vengalattore, Mukund

    2016-05-01

    The light mass and strong spin-dependent interactions in 7 Li make it an attractive candidate to study Bosonic quantum magnetism and lattice dynamics in regimes where rapid dynamics is favored, e.g. percolative transport and entropy segregation. Such studies require large ensembles of quantum degenerate 7 Li atoms which has proved to be a technical challenge. We describe our ongoing efforts to overcome this challenge using Raman sideband cooling (RSC). In addition to enabling the rapid production of large degenerate gases, RSC is also a very powerful means of local control of lattice gas dynamics. Extending this to a spinful 7 Li Bose gas will also enable studies of transport and defect dynamics in F=1 lattice gases. This work is supported by the ARO MURI on non-equilibrium dynamics.

  20. Comparisons between adsorption and diffusion of alkali, alkaline earth metal atoms on silicene and those on silicane: Insight from first-principles calculations

    Science.gov (United States)

    Bo, Xu; Huan-Sheng, Lu; Bo, Liu; Gang, Liu; Mu-Sheng, Wu; Chuying, Ouyang

    2016-06-01

    The adsorption and diffusion behaviors of alkali and alkaline-earth metal atoms on silicane and silicene are both investigated by using a first-principles method within the frame of density functional theory. Silicane is staler against the metal adatoms than silicene. Hydrogenation makes the adsorption energies of various metal atoms considered in our calculations on silicane significantly lower than those on silicene. Similar diffusion energy barriers of alkali metal atoms on silicane and silicene could be observed. However, the diffusion energy barriers of alkali-earth metal atoms on silicane are essentially lower than those on silicene due to the small structural distortion and weak interaction between metal atoms and silicane substrate. Combining the adsorption energy with the diffusion energy barriers, it is found that the clustering would occur when depositing metal atoms on perfect hydrogenated silicene with relative high coverage. In order to avoid forming a metal cluster, we need to remove the hydrogen atoms from the silicane substrate to achieve the defective silicane. Our results are helpful for understanding the interaction between metal atoms and silicene-based two-dimensional materials. Project supported by the Natural Science Foundation of Jiangxi Province, China (Grant Nos. 20152ACB21014, 20151BAB202006, and 20142BAB212002) and the Fund from the Jiangxi Provincial Educational Committee, China (Grant No. GJJ14254). Bo Xu is also supported by the Oversea Returned Project from the Ministry of Education, China.

  1. Atomic magnetometer-based ultra-sensitive magnetic microscopy

    Science.gov (United States)

    Kim, Young Jin; Savukov, Igor

    2016-03-01

    An atomic magnetometer (AM) based on lasers and alkali-metal vapor cells is currently the most sensitive non-cryogenic magnetic-field sensor. Many applications in neuroscience and other fields require high resolution, high sensitivity magnetic microscopic measurements. In order to meet this need we combined a cm-size spin-exchange relaxation-free AM with a flux guide (FG) to produce an ultra-sensitive FG-AM magnetic microscope. The FG serves to transmit the target magnetic flux to the AM thus enhancing both the sensitivity and resolution for tiny magnetic objects. In this talk, we will describe a prototype FG-AM device and present experimental and numerical tests of its sensitivity and resolution. We also demonstrate that an optimized FG-AM achieves high resolution and high sensitivity sufficient to detect a magnetic field of a single neuron in a few seconds, which would be an important milestone in neuroscience. We anticipate that this unique device can be applied to the detection of a single neuron, the detection of magnetic nano-particles, which in turn are very important for detection of target molecules in national security and medical diagnostics, and non-destructive testing.

  2. Enhancing the High-Voltage Cycling Performance of LiNi(0.5)Mn(0.3)Co(0.2)O2 by Retarding Its Interfacial Reaction with an Electrolyte by Atomic-Layer-Deposited Al2O3.

    Science.gov (United States)

    Su, Yantao; Cui, Suihan; Zhuo, Zengqing; Yang, Wanli; Wang, Xinwei; Pan, Feng

    2015-11-18

    High-voltage (>4.3 V) operation of LiNi(x)Mn(y)Co(z)O2 (NMC; 0 ≤ x, y, z generation lithium-ion batteries because of the rapid capacity degradation over cycling. In this work, we investigate the performance of LiNi(0.5)Mn(0.3)Co(0.2)O2 (NMC532) electrodes with and without an atomic-layer-deposited (ALD) Al2O3 layer for charging/discharging in the range from 3.0 to 4.5 V (high voltage). The results of the electrochemical measurements show that the cells with ALD Al2O3-coated NMC532 electrodes have much enhanced cycling stability. The mechanism was investigated by using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, and electrochemical methods. We find that the ultrathin ALD Al2O3 film can reduce the interface resistance of lithium-ion diffusion and enhance the surface stability of NMC532 by retarding the reactions at NMC532/electrolyte interfaces for preventing the formation of a new microstructure rock-salt phase NiO around the NMC532 surfaces.

  3. α-emission channeling studies of the interaction of Li with defects in Si and diamond

    CERN Multimedia

    2002-01-01

    In most semiconductors Li is a fast diffusing impurity and acts as a shallow interstitial donor, i.e. Li atoms normally appear as positively charged ions located on non-substitutional lattice sites. However, due to the positive charge Li may interact with other, preferentially negatively charged, defects present in the material. The major three groups of defects where interaction with Li was observed are p-type dopants, vacancy defects and defects containing trace impurities like oxygen. Although the influence of Li on electrical or optical properties of Si was investigated extensively in the past, the microscopical structure of Li-defect complexes and the relation between structure and electronic properties is still unresolved in many cases. In diamond, Li is the only impurity to date which was found to be an interstitial donor after ion implantation. Up to now there are no systematic investigations of the behavior of Li in diamond.\\\\ ...

  4. Untersuchung der elektronischen Struktur der Li induzierten Si(111)-(3x1)-Rekonstruktion mittels Photoemission und ^8Li-beta-NMR

    OpenAIRE

    Bromberger, Christian

    2003-01-01

    Die elektronische Struktur der Si (111)-(3x1)- Li Oberfläche wurde mit winkelaufgelöster Photoemissionsspektroskopie und ^8 Li-Kernspinrelaxation untersucht. Die Struktur dieser Oberfläche wird durch das HCC- (honeycomb-chain-channel) Modell beschrieben und benötigt ein Li-Atom pro Einheitszelle. Dies entspricht einer Bedeckung von 1/3 ML. Die winkelaufgelösten Photoemissionsmessungen wurden auf single domain (3x1)-rekons...

  5. Communication: An unusual halogen-bonding motif: the LiBr···BrF dimer as a model system.

    Science.gov (United States)

    McDowell, Sean A C; Joseph, Jerelle A

    2012-11-01

    A stable complex, LiBr···BrF, is predicted in which the negative Br atom of LiBr is anchored to the Br atom of BrF by a halogen bond, while the positively charged Li atom interacts with the lone pair electron density on the Br atom of BrF in a direction roughly perpendicular to the halogen bond. As far as we are aware, this is the first reported instance of an atom of one diatomic molecule (Br of BrF) being bonded to two different, oppositely charged atoms (Li and Br) of another diatomic molecule (LiBr). Other less stable dimers of LiBr and BrF were predicted and compared with this novel complex. PMID:23145710

  6. Structural evolution upon decomposition of the LiAlH{sub 4} + LiBH{sub 4} system

    Energy Technology Data Exchange (ETDEWEB)

    Soru, S.; Taras, A. [Department of Chemistry and Pharmacy, University di Sassari and INSTM, Via Vienna 2, I-07100 Sassari (Italy); Pistidda, C. [Institute of Materials Research, Materials Technology, Helmholtz-Zentrum Geesthacht, Max-Planck, Str. 1, D-21502 Geesthacht (Germany); Milanese, C. [Pavia H2 Lab, C.S.G.I. and Dipartimento di Chimica, Sezione di Chimica Fisica, Università di Pavia, Viale Taramelli 16, I-27100 Pavia (Italy); Bonatto Minella, C. [IFW Dresden, Institute for Metallic Materials, Helmholtzstrasse 20, D-01069 Dresden (Germany); Masolo, E. [Department of Chemistry and Pharmacy, University di Sassari and INSTM, Via Vienna 2, I-07100 Sassari (Italy); Nolis, P. [Servei de Ressonància Magnètica Nuclear and Departament de Química, Universitat Autònoma de Barcelona, E-08193 Bellaterra (Spain); Baró, M.D. [Universitat Autònoma de Barcelona, Departament de Física, E-08193 Bellaterra (Spain); Marini, A. [Pavia H2 Lab, C.S.G.I. and Dipartimento di Chimica, Sezione di Chimica Fisica, Università di Pavia, Viale Taramelli 16, I-27100 Pavia (Italy); Tolkiehn, M. [DESY Synchrotron, Beam Line D3, Hamburg (Germany); Dornheim, M. [Institute of Materials Research, Materials Technology, Helmholtz-Zentrum Geesthacht, Max-Planck, Str. 1, D-21502 Geesthacht (Germany); Enzo, S.; Mulas, G. [Department of Chemistry and Pharmacy, University di Sassari and INSTM, Via Vienna 2, I-07100 Sassari (Italy); Garroni, S., E-mail: sgarroni@uniss.it [Department of Chemistry and Pharmacy, University di Sassari and INSTM, Via Vienna 2, I-07100 Sassari (Italy)

    2014-12-05

    Highlights: • The desorption mechanism of LiBH{sub 4} + LiAlH{sub 4} was studied by in situ SR-PXD • The formation of unidentified intermediate was proved by experimental evidences. • This intermediate is based on Li, B, Al, H atoms. - Abstract: In the present work we focus the attention on the phase structural transformations occurring upon the desorption process of the LiBH{sub 4} + LiAlH{sub 4} system. This study is conducted by means of manometric–calorimetric, in situ Synchrotron Radiation Powder X-ray Diffraction (SR-PXD) and exsitu Solid State Magic Angle Spinning (MAS) Nuclear Magnetic Resonance (NMR) measurements. The desorption reaction is characterized by two main dehydrogenation steps starting at 320 and 380 °C, respectively. The first step corresponds to the decomposition of LiAlH{sub 4} into Al and H{sub 2}via the formation of Li{sub 3}AlH{sub 6} whereas the second one refers to the dehydrogenation of LiBH{sub 4} (molten state). In the range 328–380 °C, the molten LiBH{sub 4} reacts with metallic Al releasing hydrogen and forming an unidentified phase which appears to be an important intermediate for the desorption mechanism of LiBH{sub 4}–Al-based systems. Interestingly, NMR studies indicate that the unknown intermediate is stable up to 400 °C and it is mainly composed of Li, B, Al and H. In addition, the NMR measurements of the annealed powders (400 °C) confirm that the desorption reaction of the LiBH{sub 4} + Al system proceeds via an amorphous boron compound.

  7. LiCe9Mo16O35

    Directory of Open Access Journals (Sweden)

    Patrick Gougeon

    2012-03-01

    Full Text Available The structure of lithium nonacerium hexadecamolybdenum pentatridecaoxide, LiCe9Mo16O35, is isotypic with LiNd9Mo16O35 [Gougeon Gall, Cuny, Gautier, Le Polles, Delevoye & Trebosc (2011. Chem. Eur. J. 17, 13806–13813]. It is characterized by Mo16O26iO10a units (where i = inner and a = apical containing Mo16 clusters that share some of their O atoms to form infinite molybdenum cluster chains running parallel to the b axis and separated by Li+ and Ce3+ cations. The Mo16 cluster units are centred at Wyckoff positions 2c and have point-group symmetry 2/m. The Li+ atom, in a flattened octahedron of O atoms, is in a 2a Wyckoff position with 2/m symmetry. The Ce3+ cations have coordination numbers to the O atoms of 6, 9 or 10. Two Ce, two Mo and five O atoms lie on sites with m symmetry (Wyckoff site 4i, and one Ce and one O atom on sites with 2/m symmetry (Wyckoff sites 2b and 2d, respectively.

  8. Atoms and Molecules Interacting with Light

    Science.gov (United States)

    van der Straten, Peter; Metcalf, Harold

    2016-02-01

    Part I. Atom-Light Interaction: 1. The classical physics pathway; Appendix 1.A. Damping force on an accelerating charge; Appendix 1.B. Hanle effect; Appendix 1.C. Optical tweezers; 2. Interaction of two-level atoms and light; Appendix 2.A. Pauli matrices for motion of the bloch vector; Appendix 2.B. The Ramsey method; Appendix 2.C. Echoes and interferometry; Appendix 2.D. Adiabatic rapid passage; Appendix 2.E Superposition and entanglement; 3. The atom-light interaction; Appendix 3.A. Proof of the oscillator strength theorem; Appendix 3.B. Electromagnetic fields; Appendix 3.C. The dipole approximation; Appendix 3.D. Time resolved fluorescence from multi-level atoms; 4. 'Forbidden' transitions; Appendix 4.A. Higher order approximations; 5. Spontaneous emission; Appendix 5.A. The quantum mechanical harmonic oscillator; Appendix 5.B. Field quantization; Appendix 5.C. Alternative theories to QED; 6. The density matrix; Appendix 6.A. The Liouville-von Neumann equation; Part II. Internal Structure: 7. The hydrogen atom; Appendix 7.A. Center-of-mass motion; Appendix 7.B. Coordinate systems; Appendix 7.C. Commuting operators; Appendix 7.D. Matrix elements of the radial wavefunctions; 8. Fine structure; Appendix 8.A. The Sommerfeld fine-structure constant; Appendix 8.B. Measurements of the fine structure 9. Effects of the nucleus; Appendix 9.A. Interacting magnetic dipoles; Appendix 9.B. Hyperfine structure for two spin =2 particles; Appendix 9.C. The hydrogen maser; 10. The alkali-metal atoms; Appendix 10.A. Quantum defects for the alkalis; Appendix 10.B. Numerov method; 11. Atoms in magnetic fields; Appendix 11.A. The ground state of atomic hydrogen; Appendix 11.B. Positronium; Appendix 11.C. The non-crossing theorem; Appendix 11.D. Passage through an anticrossing: Landau-Zener transitions; 12. Atoms in electric fields; 13. Rydberg atoms; 14. The helium atom; Appendix 14.A. Variational calculations; Appendix 14.B. Detail on the variational calculations of the ground state

  9. Calculations of long-range three-body interactions for Li (2 2S)-Li (2 2S)-Li (2 2P)

    Science.gov (United States)

    Yan, Pei-Gen; Tang, Li-Yan; Yan, Zong-Chao; Babb, James F.

    2016-08-01

    General formulas for calculating the several leading long-range interactions among three identical atoms where two atoms are in identical S states and the other atom is in a P state are obtained using perturbation theory for the energies up to second order. The first-order (dipolar) interactions depend on the geometrical configurations of the three atoms. In second order, additive and nonadditive dispersion interactions are obtained. The nonadditive interactions depend on the geometrical configurations in marked contrast to the case where all three atoms are in identical S states, for which the nonadditive (also known as triple-dipole or as Axilrod-Muto-Teller) dispersion interactions appear at the third order. The formalism is demonstrated by the calculation of the coefficients for the Li (2 2S)-Li (2 2S)-Li (2 2P) system using variationally generated atomic lithium wave functions in Hylleraas coordinates. The present dipolar coefficients and additive and nonadditive dispersion coefficients may be useful in constructing precise potential energy surfaces for this three lithium atom system.

  10. LiCuS, an intermediate phase in the electrochemical conversion reaction of CuS with Li: A potential environment-friendly battery and solar cell material

    Science.gov (United States)

    Beleanu, Andreea; Kiss, Janos; Baenitz, Michael; Majumder, Mayukh; Senyshyn, Anatoliy; Kreiner, Guido; Felser, Claudia

    2016-05-01

    The crystal structure of a ternary sulfide with the approximate composition LiCuS, which is a promising candidate for environment-friendly battery and solar cell materials is reported. The crystal structure was solved by a combination of neutron and X-ray powder diffraction data, and 7Li solid-state NMR analysis. A yellow powder, Li1.1Cu0.9S, was obtained by the reaction of CuS with a slight excess of Li metal. The compound crystallizes in the Na3AgO2 structure type in the space group Ibam. An idealized crystal structure of Li1.1Cu0.9S can be derived from the cubic Li2S structure by moving a part of the Li along the c axis so that these Li atoms become linearly coordinated by S. All the metal sites are occupied by randomly mixed Li and Cu atoms; however, there is a strong preference for linear coordination by Cu. The density functional theory calculations show that Li1.1Cu0.9S is a direct band-gap semiconductor with an energy gap of 1.95 eV in agreement with experimental data.

  11. Presence of Li Clusters in Molten LiCl-Li

    Science.gov (United States)

    Merwin, Augustus; Phillips, William C.; Williamson, Mark A.; Willit, James L.; Motsegood, Perry N.; Chidambaram, Dev

    2016-05-01

    Molten mixtures of lithium chloride and metallic lithium are of significant interest in various metal oxide reduction processes. These solutions have been reported to exhibit seemingly anomalous physical characteristics that lack a comprehensive explanation. In the current work, the physical chemistry of molten solutions of lithium chloride and metallic lithium, with and without lithium oxide, was investigated using in situ Raman spectroscopy. The Raman spectra obtained from these solutions were in agreement with the previously reported spectrum of the lithium cluster, Li8. This observation is indicative of a nanofluid type colloidal suspension of Li8 in a molten salt matrix. It is suggested that the formation and suspension of lithium clusters in lithium chloride is the cause of various phenomena exhibited by these solutions that were previously unexplainable.

  12. Formation Mechanism and Binding Energy for Regular Tetrahedral Structure of Li4

    Institute of Scientific and Technical Information of China (English)

    GOU Qing-Quan; YANG Jian-Hui; LI Ping

    2006-01-01

    The formation mechanism for the regular tetrahedral structure of Li4 cluster is proposed. The curve of the total energy versus the separation R between the two nuclei has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of-29.8279 a.u. at R=14.50 a0. When R approaches infinity the total energy of four lithium atoms has the value of-29.7121 a.u. So the binding energy of Li4 with respect to four lithium atoms is the difference of 0.1158 a.u.for the above two energy values. Therefore the binding energy per atom for Li4 is 0.029 a.u., or 0.7878 eV, which is greater than the binding energy per atom of 0.453 eV for Li2, the binding energy pcr atom of 0.494 eV for Li3 and the binding energy per atom of 0.632 eV for Li5 calculated previously by us. This means that the Li4 cluster may be formed stably in a regular tetrahedral structure of side length R=14.50 a0 with a greater binding energy.

  13. Insights into stability, electronic properties, defect properties and Li ions migration of Na, Mg and Al-doped LiVPO4F for cathode materials of lithium ion batteries: A first-principles investigation

    Science.gov (United States)

    Lv, Xiaojun; Xu, Zhenming; Li, Jie; Chen, Jiangan; Liu, Qingsheng

    2016-07-01

    The effects of Na, Mg and Al doping on the structure, electronic property, defect property and Li ions migration of LiVPO4F were investigated by the first-principles method. Calculations show that the processes of forming Li0.875Na0.125VPO4F, α- and β-LiMg0.375V0.75PO4F, α- and β-LiAl0.125V0.875PO4F are all feasible. Na, Mg and Al doping significantly improve the electrical conductivity of LiVPO4F and simultaneously maintain their structural stability attributing to the reduction of band gaps through variations of V-3d spin up orbitals. Li vacancy defects of LiVPO4F are not ignorable, and vacancy defects with a lower activation energy for Li atom are far more likely to occur than Frenkel defects for Li and vacancy defects for other atoms. For pristine LiVPO4F, path D along [0.012 0 . 17 ̅ 0.572] direction is found to have the lowest activation energy of 0.418 eV, suggesting that anisotropic nature of Li ion conduction and LiVPO4F is a one-dimensional (1D)-ion conductor. The corresponding diffusion coefficient was estimated to be 2.82×10-9 cm2/s, which is in good agreement with those experimental values.

  14. H{sub 2} adsorption in Li-decorated porous graphene

    Energy Technology Data Exchange (ETDEWEB)

    Seenithurai, S.; Pandyan, R. Kodi; Kumar, S. Vinodh; Munieswaran, P.; Saranya, C.; Mahendran, M., E-mail: manickam-mahendran@tce.edu [Smart Materials Lab, Department of Physics, Thiagarajar College of Engineering, Madurai – 625015 (India)

    2015-06-24

    Porous graphene (PG) has been decorated with Li atoms and subsequently studied the hydrogen (H{sub 2}) adsorption characteristics, by using Density Functional Theory (DFT)-based calculations. A 2×2 PG has been decorated with eight Li atoms. Upto four H{sub 2} molecules get adsorbed on each Li atom. The maximum H{sub 2} storage capacity that could be achieved in 2×2PG-8Li is 8.95 wt% which is higher than the U.S. DOE’s revised target for the on-board vehicles. The average H{sub 2} adsorption binding energy is 0.535 eV/H{sub 2}, which lies between 0.2-0.6 eV/H{sub 2} that is required for achieving adsorption and desorption at near ambient conditions. Thus, Li-decorated PG could be a viable option for on-board automobile applications.

  15. Alkali metals in combustion of biomass with coal

    OpenAIRE

    Glazer, M.P.

    2007-01-01

    Growing demand for energy in the world, depletion of fossil fuels and green house effect require from us to utilize alternative, renewable sources of power. Biomass gained in the last few years more and more attention especially in Europe. Many research programs focused on the various forms of thermal biomass utilization have been launched and successfully accomplished expanding our knowledge and contributing to the, so-called, sustainable development. Utilization of straw, biomass present in...

  16. Nanoconfined Alkali-metal borohydrides for Reversible Hydrogen Storage

    NARCIS (Netherlands)

    Ngene, P.

    2012-01-01

    Hydrogen has been identified as a promising energy carrier. Its combustion is not associated with pollution when generated from renewable energy sources like solar and wind. The large-scale use of hydrogen for intermittent energy storage and as a fuel for cars can contribute to the realization of a

  17. Alkali metals in combustion of biomass with coal

    NARCIS (Netherlands)

    Glazer, M.P.

    2007-01-01

    Growing demand for energy in the world, depletion of fossil fuels and green house effect require from us to utilize alternative, renewable sources of power. Biomass gained in the last few years more and more attention especially in Europe. Many research programs focused on the various forms of therm

  18. Alkali-metal/alkaline-earth-metal fluorine beryllium borate NaSr{sub 3}Be{sub 3}B{sub 3}O{sub 9}F{sub 4} with large nonlinear optical properties in the deep-ultraviolet region

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, A. H., E-mail: maalidph@yahoo.com [New Technologies—Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Huang, Hongwei [School of Materials Science and Technology, China University of Geosciences, Beijing 100083 (China); Kamarudin, H. [Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Auluck, S. [Council of Scientific and Industrial Research—National Physical Laboratory, Dr. K S Krishnan Marg, New Delhi 110012, India and Physics Department, Indian Institute of Technology - Delhi, Hauz Khas, New Delhi 110016 (India)

    2015-02-28

    The linear optical response and second harmonic generation (SHG) in alkali-metal/alkaline-earth-metal fluorine beryllium borate NaSr{sub 3}Be{sub 3}B{sub 3}O{sub 9}F{sub 4} are investigated by means of density functional theory. Calculations are performed using four types of exchange correlations: Ceperley-Alder local density approximation, Perdew Burke and Ernzerhof general gradient approximation, Engel-Vosko generalized gradient approximation, and the recently modified Becke-Johnson potential (mBJ). The mBJ approach brings the calculated band gap (7.20 eV) in excellent agreement with the experimental one (7.28 eV). The calculated values of the uniaxial anisotropy δε=−0.076 and the birefringence Δn(0)=0.052 indicate considerable anisotropy in the linear optical properties, which makes it favorable for the second harmonic generation. The dominant component of the second harmonic generation is χ{sub 111}{sup (2)}(ω). The value of |χ{sub 111}{sup (2)}(ω)| is about 1.2 pm/V at λ = 1064 nm in agreement with previous calculations. To analyze the origin of the high SHG of NaSr{sub 3}Be{sub 3}B{sub 3}O{sub 9}F{sub 4} single crystals, we have correlated the features of |χ{sub 111}{sup (2)}(ω)| spectra with the features of ε{sub 2}(ω) spectra as a function of ω/2 and ω. From the calculated dominant component |χ{sub 111}{sup (2)}(ω)|, we find that the microscopic first hyperpolarizability, β{sub 111}, the vector components along the dipole moment direction is 0.5 × 10{sup −30} esu at static limit and 0.6 × 10{sup −30} esu at λ = 1064 nm.

  19. Identification of substitutional Li in n-type ZnO and its role as an acceptor

    Science.gov (United States)

    Johansen, K. M.; Zubiaga, A.; Makkonen, I.; Tuomisto, F.; Neuvonen, P. T.; Knutsen, K. E.; Monakhov, E. V.; Kuznetsov, A. Yu.; Svensson, B. G.

    2011-06-01

    Monocrystalline n-type zinc oxide (ZnO) samples prepared by different techniques and containing various amounts of lithium (Li) have been studied by positron annihilation spectroscopy (PAS) and secondary ion mass spectrometry. A distinct PAS signature of negatively charged Li atoms occupying a Zn-site (LiZn-), so-called substitutional Li, is identified and thus enables a quantitative determination of the content of LiZn. In hydrothermally grown samples with a total Li concentration of ~2×1017cm-3,LiZn is found to prevail strongly, with only minor influence, by other possible configurations of Li. Also in melt grown samples doped with Li to a total concentration as high as 1.5×1019cm-3, a considerable fraction of the Li atoms (at least 20%) is shown to reside on the Zn-site, but despite the corresponding absolute acceptor concentration of ⩾(2-3)×1018cm-3, the samples did not exhibit any detectable p-type conductivity. The presence of LiZn is demonstrated to account for the systematic difference in positron lifetime of 10-15 ps between Li-rich and Li-lean ZnO materials as found in the literature, but further work is needed to fully elucidate the role of residual hydrogen impurities and intrinsic open volume defects.

  20. Calculations of long-range three-body interactions for Li($2\\,^2S$)-Li($2\\,^2S$)-Li($2\\,^2P$)

    CERN Document Server

    Yan, Pei-Gen; Yan, Zong-Chao; Babb, James F

    2016-01-01

    General formulas for calculating the several leading long-range interactions among three identical atoms where two atoms are in identical $S$ states and the other atom is in a $P$ state are obtained using perturbation theory for the energies up to second order. The first order (dipolar) interactions depend on the geometrical configurations of the three atoms. In second order, additive and nonadditive dispersion interactions are obtained. The nonadditive interactions depend on the geometrical configurations in marked contrast to the case where all three atoms are in identical $S$ states, for which the nonadditive (also known as triple-dipole or as Axilrod-Muto-Teller) dispersion interactions appear at the third order. The formalism is demonstrated by the calculation of the coefficients for the Li($2\\,^2S$)-Li($2\\,^2S$)-Li($2\\,^{2}P$) system using variationally-generated atomic lithium wave functions in Hylleraas coordinates. The present dipolar coefficients and additive and nonadditive dispersion coefficients ...

  1. Atom Chips

    CERN Document Server

    Folman, R; Cassettari, D; Hessmo, B; Maier, T; Schmiedmayer, J; Folman, Ron; Krüger, Peter; Cassettari, Donatella; Hessmo, Björn; Maier, Thomas

    1999-01-01

    Atoms can be trapped and guided using nano-fabricated wires on surfaces, achieving the scales required by quantum information proposals. These Atom Chips form the basis for robust and widespread applications of cold atoms ranging from atom optics to fundamental questions in mesoscopic physics, and possibly quantum information systems.

  2. Hubbard model for ultracold bosonic atoms interacting via zero-point-energy-induced three-body interactions

    Science.gov (United States)

    Paul, Saurabh; Johnson, P. R.; Tiesinga, Eite

    2016-04-01

    We show that, for ultracold neutral bosonic atoms held in a three-dimensional periodic potential or optical lattice, a Hubbard model with dominant, attractive three-body interactions can be generated. In fact, we derive that the effect of pairwise interactions can be made small or zero starting from the realization that collisions occur at the zero-point energy of an optical lattice site and the strength of the interactions is energy dependent from effective-range contributions. We determine the strength of the two- and three-body interactions for scattering from van der Waals potentials and near Fano-Feshbach resonances. For van der Waals potentials, which for example describe scattering of alkaline-earth atoms, we find that the pairwise interaction can only be turned off for species with a small negative scattering length, leaving the 88Sr isotope a possible candidate. Interestingly, for collisional magnetic Feshbach resonances this restriction does not apply and there often exist magnetic fields where the two-body interaction is small. We illustrate this result for several known narrow resonances between alkali-metal atoms as well as chromium atoms. Finally, we compare the size of the three-body interaction with hopping rates and describe limits due to three-body recombination.

  3. Structure of 10,11Li and the reaction 11Li (p , d)10Li

    Science.gov (United States)

    Fortune, H. T.

    2016-09-01

    I examine the properties of 11Li and the low-lying resonances in 10Li, as they relate to neutron removal from 11Li. Comparison with results from a recent 11Li (p , d) reaction strongly suggests that that experiment observed only the 2+ resonance, and not the 1+.

  4. Li修饰的C24团簇的储氢性能∗%Hydrogen storage prop erties of Li-decorated C24 clusters

    Institute of Scientific and Technical Information of China (English)

    祁鹏堂; 陈宏善

    2015-01-01

    Hydrogen is considered as a potentially ideal substitution for fossil fuels in the future sustainable energy system because it is an abundant, clean and renewable energy carrier. A safe, efficient and economic storage method is the crucial prerequistite and the biggest challenge for the wide scale use of hydrogen. The nanomaterial is one of the most promising hydrogen storage materials because of its high surface to volume ratio, unique electronic structure and novel chemical and physical properties. It has been demonstrated that pristine nanostructures are not suitable for hydrogen storage, since they interact weakly with hydrogen molecule and their hydrogen storage density is very low. However, the hydrogen storage capacity of the nanostructures can be significantly enhanced through substitutional doping or decoration by metal atoms. Using density functional theory, we investigate the properties of hydrogen adsorption on Li-decorated C24clusters. Results show that the preferred binding site for Li atom is the pentagonal rings. The interaction of Li atoms with the clusters is stronger than that among Li atoms, thus hindering effectively aggregation of Li atoms on the surface of the cluster. The decorated Li atoms are positively charged due to electron transfer from Li to C atoms. When H2 molecules approach Li atoms, they are moderately polarized under the electric field, and adsorbed around the Li atoms in molecular form. Each Li atom in the Li-decorated C24 complexes can adsorb two to three H2 molecules. The H–H bond lengths of the adsorbed H2 molecules are slightly stretched. The average adsorption energies are in the range of 0.08 to 0.13 eV/H2, which are intermediate between physisorption and chemisorption. C24Li6 can hold up to 12 H2 molecules, corresponding to a hydrogen uptake density of 6.8 wt%. This value exceeds the 2020 hydrogen storage target of 5.5 wt%proposed by the U. S. Department of Energy.

  5. Formation Mechanism and Binding Energy for Body-Centred Regular Tetrahedral Structure of Li5

    Institute of Scientific and Technical Information of China (English)

    LI Ping; YANG Jian-Hui; GOU Qing-Quan

    2006-01-01

    The formation mechanism for the body-centred regular tetrahedral structure of Li5 cluster is proposed.The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li5 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics(MACQM). The result shows that the curve has a minimal energy of-37.2562 a.u. at R = 14.5a0. When R approaches infinity the total energy of five lithium atoms has the value of-37.1401 a.u. So the binding energy of Li5 with respect to five lithium atoms is the difference of 0.1161 a.u. for the above two energy values. Therefore the binding energy per atom for Li5 is 0.023 22 a.u., or 0.632 eV, which is greater than the binding energy per atom of 0.453 eV for Li2 and the binding energy per atom of 0.494 eV for Li3 calculated previously by us. This means that the Li5 cluster may be formed stably in a body-centred regular tetrahedral structure with a greater binding energy.

  6. The interaction between Boron-carbon-nitride heteronanotubes and lithium atoms: Role of composition proportion

    Science.gov (United States)

    Zhong, Rong-Lin; Xu, Hong-Liang; Su, Zhong-Min

    2016-08-01

    A series of Li@BCN models were systematically investigated to explore the physical origin of the interaction between lithium atoms and BCNs. Theoretical results show that the crucial electron population in the BCNs of Li@B-BCN and Li@N-BCN series is dramatically different. As results, the first hyperpolarizability of Li@B-BCN series increases with the increase of carbon proportion whereas that of Li@N-BCN series significantly decreases with the increase of carbon proportion. The results indicate that the physical properties of Li@BCN models are significantly dependent on the different chemical environment of the tube termination.

  7. Potential energy surfaces of the electronic states of Li2F and Li2F-

    Science.gov (United States)

    Bhowmick, Somnath; Hagebaum-Reignier, Denis; Jeung, Gwang-Hi

    2016-07-01

    The potential energy surfaces of the ground and low-lying excited states for the insertion reaction of atomic fluorine (F) and fluoride (F-) into the dilithium (Li2) molecule have been investigated. We have carried out explicitly correlated multi-reference configuration interaction (MRCI-F12) calculations using Dunning's augmented correlation-consistent basis sets. For the neutral system, the insertion of F into Li2 proceeds via a harpoon-type mechanism on the ground state surface, involving a covalent state and an ionic state which avoid each other at long distance. A detailed analysis of the changes in the dipole moment along the reaction coordinate reveals multiple avoided crossings among the excited states and shows that the charge-transfer processes play a pivotal role for the stabilization of the low-lying electronic states of Li2F. For the anionic system, which is studied for the first time, the insertion of F- is barrierless for many states and there is a gradual charge transfer from F- to Li2 along the reaction path. We also report the optimized parameters and the spectroscopic properties of the five lowest states of the neutral and seven lowest states of the anionic systems, which are strongly stabilized with respect to their respective Li2 + F/F- asymptotes. The observed barrierless insertion mechanisms for both systems make them good candidates for investigation under the ultracold regime.

  8. Mechanistic Evaluation of LixOy Formation on δ-MnO2 in Nonaqueous Li-Air Batteries.

    Science.gov (United States)

    Liu, Zhixiao; De Jesus, Luis R; Banerjee, Sarbajit; Mukherjee, Partha P

    2016-09-01

    Transition metal oxides are usually used as catalysts in the air cathode of lithium-air (Li-air) batteries. This study elucidates the mechanistic origin of the oxygen reduction reaction catalyzed by δ-MnO2 monolayers and maps the conditions for Li2O2 growth using a combination of first-principles calculations and mesoscale modeling. The MnO2 monolayer, in the absence of an applied potential, preferentially reacts with a Li atom instead of an O2 molecule to initiate the formation of LiO2. The oxygen reduction products (LiO2, Li2O2, and Li2O molecules) strongly interact with the MnO2 monolayer via the stabilization of Li-O chemical bonds with lattice oxygen atoms. As compared to the disproportionation reaction, direct lithiation reactions are the primary contributors to the stabilization of Li2O2 on the MnO2 monolayer. The energy profiles of (Li2O2)2 and (Li2O)2 nucleation on δ-MnO2 monolayer during the discharge process demonstrate that Li2O2 is the predominant discharge product and that further reduction to Li2O is inhibited by the high overpotential of 1.21 V. Interface structures have been examined to study the interaction between the Li2O2 and MnO2 layers. This study demonstrates that a Li2O2 film can be homogeneously deposited onto δ-MnO2 and that the Li2O2/MnO2 interface acts as an electrical conductor. A mesoscale model, developed based on findings from the first-principles calculations, further shows that Li2O2 is the primary product of electrochemical reactions when the applied potential is smaller than 2.4 V. PMID:27532334

  9. Why has the bohr-sommerfeld model of the atom been ignoredby general chemistry textbooks?

    Science.gov (United States)

    Niaz, Mansoor; Cardellini, Liberato

    2011-12-01

    Bohr's model of the atom is considered to be important by general chemistry textbooks. A major shortcoming of this model was that it could not explain the spectra of atoms containing more than one electron. In order to increase the explanatory power of the model, Sommerfeld hypothesized the existence of elliptical orbits. This study has the following objectives: 1) Formulation of criteria based on a history and philosophy of science framework; and 2) Evaluation of university-level general chemistry textbooks based on the criteria, published in Italy and U.S.A. Presentation of a textbook was considered to be "satisfactory" if it included a description of the Bohr-Sommerfeld model along with diagrams of the elliptical orbits. Of the 28 textbooks published in Italy that were analyzed, only five were classified as "satisfactory". Of the 46 textbooks published in U.S.A., only three were classified as "satisfactory". This study has the following educational implications: a) Sommerfeld's innovation (auxiliary hypothesis) by introducing elliptical orbits, helped to restore the viability of Bohr's model; b) Bohr-Sommerfeld's model went no further than the alkali metals, which led scientists to look for other models; c) This clearly shows that scientific models are tentative in nature; d) Textbook authors and chemistry teachers do not consider the tentative nature of scientific knowledge to be important; e) Inclusion of the Bohr-Sommerfeld model in textbooks can help our students to understand how science progresses.

  10. Storage and Effective Migration of Li-Ion for Defected β-LiFePO4 Phase Nanocrystals.

    Science.gov (United States)

    Guo, Hua; Song, Xiaohe; Zhuo, Zengqing; Hu, Jiangtao; Liu, Tongchao; Duan, Yandong; Zheng, Jiaxin; Chen, Zonghai; Yang, Wanli; Amine, Khalil; Pan, Feng

    2016-01-13

    Lithium iron phosphate, a widely used cathode material, crystallizes typically in olivine-type phase, α-LiFePO4 (αLFP). However, the new phase β-LiFePO4 (βLFP), which can be transformed from αLFP under high temperature and pressure, is originally almost electrochemically inactive with no capacity for Li-ion battery, because the Li-ions are stored in the tetrahedral [LiO4] with very high activation barrier for migration and the one-dimensional (1D) migration channels for Li-ion diffusion in αLFP disappear, while the Fe ions in the β-phase are oriented similar to the 1D arrangement instead. In this work, using experimental studies combined with density functional theory calculations, we demonstrate that βLFP can be activated with creation of effective paths of Li-ion migration by optimized disordering. Thus, the new phase of βLFP cathode achieved a capacity of 128 mAh g(-1) at a rate of 0.1 C (1C = 170 mA g(-1)) with extraordinary cycling performance that 94.5% of the initial capacity retains after 1000 cycles at 1 C. The activation mechanism can be attributed to that the induced disorder (such as FeLiLiFe antisite defects, crystal distortion, and amorphous domains) creates new lithium migration passages, which free the captive stored lithium atoms and facilitate their intercalation/deintercalation from the cathode. Such materials activated by disorder are promising candidate cathodes for lithium batteries, and the related mechanism of storage and effective migration of Li-ions also provides new clues for future design of disordered-electrode materials with high capacity and high energy density. PMID:26632008

  11. Emergence of Metallic Properties at LiFePO4 Surfaces and LiFePO4/Li2S Interfaces: An Ab Initio Study.

    Science.gov (United States)

    Timoshevskii, Vladimir; Feng, Zimin; Bevan, Kirk H; Zaghib, Karim

    2015-08-26

    The atomic and electronic structures of the LiFePO4 (LFP) surface, both bare and reconstructed upon possible oxygenation, are theoretically studied by ab initio methods. On the basis of total energy calculations, the atomic structure of the oxygenated surface is proposed, and the effect of surface reconstruction on the electronic properties of the surface is clarified. While bare LFP(010) surface is insulating, adsorption of oxygen leads to the emergence of semimetallic behavior by inducing the conducting states in the band gap of the system. The physical origin of these conducting states is investigated. We further demonstrate that deposition of Li2S layers on top of oxygenated LFP(010) surface leads to the formation of additional conducting hole states in the first layer of Li2S surface because of the charge transfer from sulfur p-states to the gap states of LFP surface. This demonstrates that oxygenated LFP surface not only provides conducting layers itself, but also induces conducting channels in the top layer of Li2S. These results help to achieve further understanding of potential role of LFP particles in improving the performance of Li-S batteries through emergent interface conductivity. PMID:26237114

  12. Metastable structure of Li13Si4

    Science.gov (United States)

    Gruber, Thomas; Bahmann, Silvia; Kortus, Jens

    2016-04-01

    The Li13Si4 phase is one out of several crystalline lithium silicide phases, which is a potential electrode material for lithium ion batteries and contains a high theoretical specific capacity. By means of ab initio methods like density functional theory (DFT) many properties such as heat capacity or heat of formation can be calculated. These properties are based on the calculation of phonon frequencies, which contain information about the thermodynamical stability. The current unit cell of "Li13Si4" given in the ICSD database is unstable with respect to DFT calculations. We propose a modified unit cell that is stable in the calculations. The evolutionary algorithm EVO found a structure very similar to the ICSD one with both of them containing metastable lithium positions. Molecular dynamic simulations show a phase transition between both structures where these metastable lithium atoms move. This phase transition is achieved by a very fast one-dimensional lithium diffusion and stabilizes this phase.

  13. First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON)

    Science.gov (United States)

    Sicolo, Sabrina; Albe, Karsten

    2016-11-01

    The structural, electronic and ion transport properties of an amorphous member of the LiPON family with non-trivial composition and cross-linking are studied by means of electronic structure calculations within Density Functional Theory. By a combination of an evolutionary algorithm followed by simulated annealing and alternatively by a rapid quenching protocol, structural models of disordered Li5P4O8N3 are generated, which are characterized by a local demixing in Li-rich and Li-poor layers. These structures have a composition close to what is found experimentally in thin films and contain all the expected diversely coordinated atoms, namely triply- and doubly-coordinated nitrogens and bridging and non-bridging oxygens. The issue of ionic conductivity is addressed by calculating defect formation energies and migration barriers of neutral and charged point defects. Li+ interstitials are energetically much preferred over vacancies, both when the lithium reservoir is metallic lithium and LiCoO2. The competitive formation of neutral Li interstitials when LiPON is contacted with metallic Li results in the chemical reduction of LiPON and the disruption of the network, as recently observed in experiments.

  14. Giants reveal what dwarfs conceal: Li abundance in lower red giant branch stars as diagnostic of the primordial Li

    Science.gov (United States)

    Mucciarelli, A.; Salaris, M.; Bonifacio, P.

    2012-01-01

    The discrepancy between cosmological Li abundance inferred from Population II dwarf stars and that derived from big bang nucleosynthesis calculations is still far from being satisfactorily solved. We investigated, as an alternative route, the use of Li abundances in Population II lower red giant branch stars as empirical diagnostic of the cosmological Li. Both theory and observations suggest that the surface Li abundance in metal-poor red giants after the completion of the first dredge-up and before the red giant branch bump is significantly less sensitive to the efficiency of atomic diffusion, compared with dwarf stars. The surface Li abundances in these objects - after the dilution caused by the first dredge-up - are predicted to be sensitive to the total Li content left in the star, i.e. they are affected only by the total amount of Li eventually burned during the previous main-sequence phase. Standard stellar models computed under different physical assumptions show that the inclusion of the atomic diffusion has an impact of about 0.07 dex in the determination of the primordial Li abundance - much smaller than the case of metal-poor main-sequence turnoff stars - and it is basically unaffected by reasonable variations of other parameters (overshooting, age, initial He abundance and mixing length). We have determined from spectroscopy the surface Li content of 17 halo lower red giant branch stars, in the metallicity range between [Fe/H] ˜- 3.4 and ˜- 1.4 dex, evolving before the extramixing episode that sets in at the red giant branch bump. The initial Li (customarily taken as estimate of the cosmological Li abundance A(Li)0) has then been inferred by accounting for the difference between initial and post-dredge-up Li abundances in the appropriate stellar models. It depends mainly on the Teff scale adopted in the spectroscopic analysis, and is only weakly sensitive to the efficiency of atomic diffusion in the models, so long as one neglects Li destruction

  15. Atom chips

    CERN Document Server

    Reichel, Jakob

    2010-01-01

    This book provides a stimulating and multifaceted picture of a rapidly developing field. The first part reviews fundamentals of atom chip research in tutorial style, while subsequent parts focus on the topics of atom-surface interaction, coherence on atom chips, and possible future directions of atom chip research. The articles are written by leading researchers in the field in their characteristic and individual styles.

  16. Corrosion of type 316 stainless steel in molten LiF-LiCl-LiBr

    International Nuclear Information System (INIS)

    The properties of LiF-LiCl-LiBr salt make it attractive as a solvent for extracting tritium from a fusion reactor lithium blanket. Consequently, the corrosion of type 316 stainless steel by flowing (about 15 mm/s) LiF-LiCl-LiBr at a maximum temperature of 5350C was studied to determine whether compatibility with the structural material would be limiting in such a system. The corrosion rate was found to be low (0C (approximately that of type 316 stainless steel exposed to lithium flowing at a similar velocity). At the proposed operating temperature (less than or equal to approx. 5350C), however, it appears that type 316 stainless steel has acceptable compatibility with the tritium-processing salt LiF-LiCl-LiBr for use with a lithium blanket

  17. Mobility and dynamics in the complex hydrides LiAlH4 and LiBH4.

    Science.gov (United States)

    Borgschulte, A; Jain, A; Ramirez-Cuesta, A J; Martelli, P; Remhof, A; Friedrichs, O; Gremaud, R; Züttel, A

    2011-01-01

    The dynamics and bonding of the complex hydrides LiBH4 and LiAlH4 have been investigated by vibrational spectroscopy. The combination of infrared, Raman, and inelastic neutron scattering (INS) spectroscopies on hydrided and deuterided samples reveals a complete picture of the dynamics of the BH4- and AlH4 anions respectively as well as the lattice. The straightforward interpretation of isotope effects facilitates tracer diffusion experiments revealing the diffusion coefficients of hydrogen containing species in LiBH4, and LiAlH4. LiBH4 exchanges atomic hydrogen starting at 200 degrees C. Despite having an iso-electronic structure, the mobility of hydrogen in LiAlH4 is different from that of LiBH4. Upon ball-milling of LiAlH4 and LiAlD4, hydrogen is exchanged with deuterium even at room temperature. However, the exchange reaction competes with the decomposition of the compound. The diffusion coefficients of the alanate and borohydride have been found to be D approximately equal 7 x 10(-14) m2 s(-1) at 473 K and D approximately equal 5 x 10(-16) m2 s(-1) at 348 K, respectively. The BH4 ion is easily exchanged by other ions such as I- or by NH2-. This opens the possibility of tailoring physical properties such as the temperature of the phase transition linked to the Li-ion conductivity in LiBH4 as measured by nuclear magnetic resonance and Raman spectroscopy. Temperature dependent Raman measurements on diffusion gradient samples Li(BH4)1-cIc demonstrate that increasing temperature has a similar impact to increasing the iodide concentration c: the system is driven towards the high-temperature phase of LiBH4. The influence of anion exchange on the hydrogen sorption properties is limited, though. For example, Li4(BH4)(NH2)3 does not exchange hydrogen easily even in the melt. PMID:22455070

  18. Analysis of Charge Transfer for in Situ Li Intercalated Carbon Nanotubes

    KAUST Repository

    Rana, Kuldeep

    2012-05-24

    Vertically aligned carbon nanotube (VA-CNT) arrays have been synthesized with lithium (Li) intercalation through an alcohol-catalyzed chemical vapor deposition technique by using a Li-containing catalyst. Scanning electron microscopy images display that synthesized carbon nanotubes (CNTs) are dense and vertically aligned. The effect of the Li-containing catalyst on VA-CNTs has been studied by using Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), and electron energy loss spectroscopy (EELS). XPS results show the change in binding energy of Li 1s and C 1s peaks, which indicates that Li is inserted in VA-CNTs during growth. Analysis of Raman spectra reveals that the G-band profile of CNTs synthesized with the Li-containing catalyst is shifted, suggesting an electronic interaction between Li and neighboring C atoms of the CNTs. The EELS spectra of the C K edge and Li K edge from CNTs also confirmed that Li is inserted into CNTs during synthesis. We have performed ab inito calculations based on density functional theory for a further understanding of the structural and electronic properties of Li intercalated CNTs, especially addressing the controversial charge-transfer state between Li and C. © 2012 American Chemical Society.

  19. Li(+) intercalation in isostructural Li2VO3 and Li2VO2F with O(2-) and mixed O(2-)/F(-) anions.

    Science.gov (United States)

    Chen, Ruiyong; Ren, Shuhua; Yavuz, Murat; Guda, Alexander A; Shapovalov, Viktor; Witter, Raiker; Fichtner, Maximilian; Hahn, Horst

    2015-07-14

    Mixed-anion materials for Li-ion batteries have been attracting attention in view of their tunable electrochemical properties. Herein, we compare two isostructural (Fm3̅m) model intercalation materials Li2VO3 and Li2VO2F with O(2-) and mixed O(2-)/F(-) anions, respectively. Synchrotron X-ray diffraction and pair distribution function data confirm large structural similarity over long-range and at the atomic scale for these materials. However, they show distinct electrochemical properties and kinetic behaviour arising from the different anion environments and the consequent difference in cationic electrostatic repulsion. In comparison with Li2VO3 with an active V(4+/5+) redox reaction, the material Li2VO2F with oxofluoro anions and the partial activity of V(3+/5+) redox reaction favor higher theoretical capacity (460 mA h g(-1)vs. 230 mA h g(-1)), higher voltage (2.5 V vs. 2.2 V), lower polarization (0.1 V vs. 0.3 V) and faster Li(+) chemical diffusion (∼10(-9) cm(2) s(-1)vs. ∼10(-11) cm(2) s(-1)). This work not only provides insights into the understanding of anion chemistry, but also suggests the rational design of new mixed-anion battery materials. PMID:26073634

  20. External proton and Li beams

    International Nuclear Information System (INIS)

    In the frame of a feasibility study to introduce proton therapy in Argentina in a collaborative agreement between the Physics and Radiobiology Departments of the National Atomic Energy Commission or Argentina and the Centre de Protontherapie de Orsay, France, external proton and Li beams were produced at the TANDAR accelerator in Buenos Aires. The specific aim of this work was to start radiobiology studies on cell cultures and small laboratory animals. In particular we seek to determine here the relative biological effectiveness, RBE, for proton and Li beams as a function of energy for different tumor and normal cell lines. The 24 MeV proton beam was diffused using a 25 μm gold foil and extracted through a Kapton window to obtain a homogeneous field (constant to 95%) of about 7 cm in diameter. Measurements were carried out with quasi-monoenergetic beams (of 20.2 ± 0.07 MeV, 2.9 ± 0.10 MeV y 1.5 ± 0.1 MeV for protons and 21.4 ± 0.4 MeV for Lithium). Proton fluence and Bragg peaks were measured. The dose delivered in each case was monitored on-line with a calibrated transmission ionization chamber. Three cell lines PDV, PDVC 57 and V 79 (as a reference) were irradiated with γ-rays, proton and lithium beams with linear energy transfer (LET) from 2 to 100 keV/μm. RBE values in the range of 1.2-5.9 were obtained. In addition preliminary studies on chromosomal aberrations and viability of alveolar macrophages were carried out. (author)

  1. Ax(H3O)2-xMn5(HPO3)6 (A = Li, Na, K and NH4): open-framework manganese(ii) phosphites templated by mixed cationic species.

    Science.gov (United States)

    Orive, Joseba; Fernández de Luis, Roberto; Fernández, Jesús Rodríguez; Lezama, Luis; Arriortua, María I

    2016-07-26

    Ax(H3O)2-xMn5(HPO3)6 (A = Li, x = 0.55 (1-Li); A = Na, x = 0.72 (2-Na); A = K, x = 0.30 (3-K); A = NH4, x = 0.59 (4-NH4)) phases were synthesized by employing mild hydrothermal conditions. 1-Li was studied by single crystal X-ray diffraction, while sodium, potassium and ammonium containing analogues were obtained as polycrystalline samples and characterized by powder X-ray diffraction. The four compounds were characterized by ICP-Q-MS, thermal analysis and XPS, IR, UV/Vis and EPR spectroscopy. Single crystal data indicate that 1-Li crystallizes in the P3[combining macron]c1 space group with lattice parameters a = 10.3764(1) Å and c = 9.4017(1) Å with Z = 2. The crystal structure of these phases is constituted by a three-dimensional [Mn(ii)5(HPO3)6](2-) anionic skeleton templated by alkali metal and ammonium cations together with protonated water molecules. Such an inorganic framework is formed by layers of edge-sharing MnO6 octahedra placed in the ab plane and joined along the c direction through phosphite pseudotetrahedra. The sheets display 12-membered ring channels parallel to the c-axis, ca. 5 Å in diameter, where the extraframework species display a strong disorder. EPR measurements point to the existence of short range ferromagnetic interactions around 12 K. Magnetic susceptibility and heat capacity measurements show that all the compounds exhibit long range antiferromagnetic order below circa 4 K, with a significant magnetocaloric effect around the Neel temperature. PMID:27412966

  2. NiLaLiPt/γ-Al2O3催化剂煤油水重整制氢的反应行为%Reaction behavior of NiLaLiPt / γ-Al2O3 catalyst for water reforming of kerosene to hydrogen

    Institute of Scientific and Technical Information of China (English)

    田旭; 郭瓦力; 冯健; 刘思乐; 王莎莎; 王修纲; 李萍

    2011-01-01

    以γ-Al2O3为载体,Ni为活性组分,稀土元素La、碱金属Li和贵金属Pt为助剂,采用等体积分步浸渍法制备催化剂NiLaLiPt/γ-Al2O3.研究了催化剂的催化活性和稳定性,考察了NiLaLiPt/γ-Al2O3上煤油液空速、温度、水碳比等因素对煤油水重整制氢的影响.在优化的工艺条件温度700℃、水碳比20、煤油液空速0.06h-1下,氢产率为33.057mol/mol.%NiLaliPt/γ-Al2O3 catalyst was prepared by incipient wet and stepwise impregnation method with γ-Al2O3 as suppot, Ni as the active component and rare earth metal La, alkali metal Li and noble metal Pt as promoters. Activity and stability of the catalyst were evaluated and effects of the water/carbon ratio, the kerosene liquid space velocity and the temperature on the reaction behavior of the catalyst for water reforming of kerosene to hydrogen were investigated. Under the optimized reaction conditions: temperature of 700℃, water/carbon molar ratio of 20, liquid space velocity of kerosene of 0.06 h-1, the yield of hydrogen reached 33.057 mol per molar kerosene.

  3. 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

  4. New alkali metal diphosphates how materials to preserve the security of the environment: CsNaCu(P2O7), Rb2Cu(P2O7) and CsNaCo(P2O7) synthesis and crystal structure determination

    Science.gov (United States)

    Chernyatieva, Anastasiya; Filatova, Alyona; Spiridonova, Dariya; Krivovichev, Sergey

    2013-04-01

    In this work we describe preliminary results of the synthesis and of a crystal-chemical study of synthetic phosphates with transition metals. Due to the increasing requirements for environmental safety specialists from various industries, we are searching for sustainable forms of immobilization of hazardous waste during storage. We are also developing a component-based waste for new materials. In our continued exploratory synthesis of compounds containing transition-metals, we were able to produce the new diphosphate phases CsNaCu(P2O7), Rb2Cu(P2O7) and CsNaCo(P2O7). A crystal chemical study has allowed us to identify new phosphates. Crystals of CsNaCu(P2O7) (Phase 1) is orthorhombic, crystallizes in space group Pmn21, with a = 5.147(8), b = 15.126(2), c = 9.717(2) Å, V = 756.20 Å3, R1 = 0.066 and Rb2Cu(P2O7) (Phase 2) is orthorhombic as well, crystallizes in space group Pmcn, with a = 5.183(8), b = 10.096(1), c = 15.146(3) Å, V = 793.55 Å3, R1 = 0.063, they have been obtained by high-temperature reaction of RbNO3, CsNO3, Cu(NO3)2, NaOH and (NH4)4P2O7. Synthetic crystals of the phosphate of copper and rubidium were studied in detail by us on the structures of Rb2Cu(P2O7) and Rb2Cu3(P2O7)2 - new alkali metal copper diphosphates (CHERNYATIEVA et al., 2008). Here we report the synthesis, the structure and the properties of the title compounds and we compare these phases with the previously discovered K2CuP2O7 (ELMAADI et al., 1995) and CsNaMnP2O7 (HUANG et al., 1998). These structures crystallize in other space groups, although their structures are also based on 2-D layers, formed by P2O7 groups combined with polyhedra of the transition metals (CHERNYATIEVA et al., 2012). A crystal chemical study has allowed us to identify even new diphosphates CsNaCu(P2O7) (Phase 3). Crystals of CsNaCoP2O7 is monoclinic, space group P 21/n, with a = 7,424(2), b = 7,648(1), c = 12,931(3)Å, β = 90,71(2)° , V = 734.2(3) Å3 and R1 = 0.060. The structure is based framework of Co

  5. Formation Mechanism and Binding Energy for Body-Centred Regular Icosahedral Structure of Li13 Cluster

    Institute of Scientific and Technical Information of China (English)

    LIU Wei-Na; LI Ping; GOU Qing-Quan; ZHAO Yan-Ping

    2008-01-01

    The formation mechanism for the body-centred regular icosahedral structure of Li13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li13 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of-96.951 39 a.u. at R = 5.46a0. When R approaches to infinity, the total energy of thirteen lithium atoms has the value of-96.564 38 a.u. So the binding energy of Li13 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Li13 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li2, 0.494 eV for Lia, 0.7878 eV for Li4, 0.632 eV for Lis, and 0.674 eV for Lit calculated by us previously. This means that the Li13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy.

  6. Formation Mechanism and Binding Energy for Equilateral Triangle Structure of Li3 Cluster

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    The formation mechanism for the equilateral triangle structure of Li3 cluster is proposed. The curve of the total energy versus the interatomic distance for this structure has been calculated by using the method of Gou's Modified Arrangement Channel Quantum Mechanics. The result shows that the curve has a minimal energy of-22.338 60 a.u at R = 5.82 a0. The total energy of Li3 when R approaches ∞ has the value of-22.284 09 a.u. This is also the total energy of three lithium atoms dissociated from Li3. The difference value of 0.0545 08 a.u. for the above two energy values is the dissociation energy of Li3 cluster, which is also its binding energy. Therefore the binding energy per lithium atom for Li3 is 0.018 169 a.u. = 0.494 eV, which is greater than the binding energy of 0.453 eV per atom for Li2 calculated in a previous work. This means that the Li3 cluster may be formed in the equilateral triangle structure of side length R = 5.82a0 stably with a stronger binding from the symmetrical interaction among the three lithium atoms.

  7. Atom interferometry

    International Nuclear Information System (INIS)

    We will first present a development of the fundamental principles of atom interferometers. Next we will discuss a few of the various methods now available to split and recombine atomic De Broglie waves, with special emphasis on atom interferometers based on optical pulses. We will also be particularly concerned with high precision interferometers with long measurement times such those made with atomic fountains. The application of atom interferometry to the measurement of the acceleration due to gravity will be detailed. We will also develop the atom interferometry based on adiabatic transfer and we will apply it to the measurement of the photon recoil in the case of the Doppler shift of an atomic resonance caused by the momentum recoil from an absorbed photon. Finally the outlook of future developments will be given. (A.C.)

  8. Polaron states and migration in F-doped Li2MnO3

    International Nuclear Information System (INIS)

    Li2MnO3 compound is one essential component of the Li-rich solid solution cathode material (mLi2MnO3⋅nLiMO2, M = Mn, Ni, Co, etc.) for lithium ion batteries. The intrinsic insulating nature of the electronic structure determines that the electronic conductivity of the Li2MnO3 compound is low, which is unfavorable to the fast charge/discharge performance of the battery. In this paper, we demonstrate that F doping can create polaron states in the Li2MnO3 lattice from first principles calculations. The small polaron migration energy barrier in the Li2MnO3 lattice is about 0.27 eV. It is also observed that the polaron state is strongly trapped by the F atom, which decreases the efficiency of the doping enhanced electronic conductivity. - Highlights: • F-doping creates Jahn–Teller type small polaron states in Li2MnO3 lattice. • The polaron migration energy barrier in Li2MnO3 is about 0.27 eV. • The polaron states can be trapped near the F atom

  9. Clay nanocomposites for use in Li batteries

    Science.gov (United States)

    Moore, Gregory John

    1999-11-01

    understand the phases that are formed. The synthetic Li-taeniolite is also analyzed using direct-current plasma atomic emission spectroscopy (DCP-AES).

  10. Distribution of energy in bimolecular chemiluminescent reactions involving hydrogen atoms. Final report, May 1, 1978-April 30, 1979

    International Nuclear Information System (INIS)

    Analysis of spectroscopic observations of the production of visible and ultraviolet photons from the collision of approx. 5-eV H atoms with a Li/Li2 crossed beam and with 02 and H2O crossed beams is described. Complementary theoretical and nonbeam spectroscopic work related to the Li2H system is also noted. 5 figures, 1 table

  11. Ab initio search for global minimum structures of neutral and anionic hydrogenated Li5 clusters

    International Nuclear Information System (INIS)

    Highlights: • Stochastic search method is used to obtain global minimum of hydrogenated clusters. • The anionic hydrogenated Li5 clusters are firstly studied. • The fragmentation channels and energies of H atom and H2 dimer are investigated. • In hydrogenated Li5 clusters are easier to fragmentation the H2 dimer than H atom. • Li5Hn clusters is too high for the reversible hydrogen storage systems. - Abstract: The structure and some electronic properties of neutral and anionic Li5Hn (n = 0–6) clusters have been studied by using the stochastic search method with the B3LYP/6-31G level of theory. After searching possible isomers, first few isomers with the lowest energy have been recalculated by the B3LYP/6-311G++(2d,2p) and CCSD(T)/6-311G++(2d,2p) level of theory. The method used in this study has been compared with the previously reported ab initio calculations, and its reliability has been confirmed. The anionic Li5Hn (n = 0–6) clusters are reported in this study for the first time. Our results show that in general, stability increases with increasing number of hydrogen atoms. The fragmentation energies of hydrogenated Li5 clusters are easier to fragmentation the two hydrogen atoms than one hydrogen atom in hydrogenated clusters, and it is too high for the reversible hydrogen storage systems

  12. Formation Mechanism and Binding Energy for Regular Octahedral Structure of Li6 Cluster

    Institute of Scientific and Technical Information of China (English)

    ZHAO Yan-Ping; LI Ping; GOU Qing-Quan; LIU Wei-Na

    2008-01-01

    The formation mechanism for the regular octahedral structure of Li6cluster is proposed. The curve of the total energy versus the separation R between any two neighboring nuclei has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of-44.736 89 a.u. At R=5.07α0. When R approaches infinity, the total energy of six lithium atoms has the value of-44.568 17 a.u. So the binding energy of Li6 with respect to six lithium atoms is 0.1687 a.u. Therefore, the binding energy per atom for Li6 is 0.028 12 a.u., or 0.7637 eV, which is greater than the binding energy per atom of 0.453 eV for Li2 arid the binding energy per atom of 0.494 eV for Li3 calculated in our previous work. This means that the Li6 cluster may be formed in a regular octahedral structure with a greater binding energy.

  13. Spectrum Simulation of Li-Like Aluminium Plasma

    Institute of Scientific and Technical Information of China (English)

    PENG Feng; JIANG Gang; ZHU Zheng-He

    2006-01-01

    X-ray emission spectra for L-shell of Li-like aluminium ions are simulated by using the flexible atomic code based on the collisional radiative model. Atomic processes including radiative recombination, dielectronic recombination, collisional ionization and resonance excitation from the neighbouring ion (Al9+ and Al11+) charge states of the target ion (Al10+) are considered in the model. In addition, the contributions of different atomic processes to the x-ray spectrum are analysed. The results show that dielectronic recombination, radiative recombination, collisional ionization and resonance excitation, other than direct collisional excitation, are very important processes.

  14. Comparative theoretical study of adsorption of lithium polysulfides (Li2Sx) on pristine and defective graphene

    Science.gov (United States)

    Jand, Sara Panahian; Chen, Yanxin; Kaghazchi, Payam

    2016-03-01

    Adsorption of Li2Sx on pristine and defective (Stone-Wales (SW) and vacancy) graphene is studied using density functional theory. Results show that the interaction between Li2Sx and graphene is dominated by dispersion interaction (physisorption), which depends on the size of molecule as well as the existence and type of defect sites on graphene. We find that single Li2Sx molecules interact only slightly stronger to the SW sites than to the defect-free sites, but they interact very strongly with single-vacant defects. In the later cases, the vacant site catches one S atom from the Li2Sx molecule, leading to the formation of a Li2Sx-1 molecule, which adsorbs weakly on the created S-doped graphene. This study suggests that defect sites can not improve the ability of graphene to catch lithium polysulfides in Li-S batteries.

  15. Physician Li Bo

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    Li Bo,32,an attending physician at Xiyuan Hospital of the China Academy of Chinese Medical Sciences,spent a year and a half between 2008 and 2010 participating in a traditional Chinese medicine (TCM) project at the Muhimbili National Hospital in Dar Es Salaam,Tanzania.Now back in Beijing,he spoke to ChinAfrica

  16. Dance Researcher Li Yayuan

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    Li Yayuan, a dance researcher with the China National Song and Dance Ensemble,choreographs African-inspired dances. Over 40 years old,she performed and taught in African countries, traveling to Senegal to learn the country’s dances in 1990,

  17. Lithiation-induced shuffling of atomic stacks

    KAUST Repository

    Nie, Anmin

    2014-09-10

    In rechargeable lithium-ion batteries, understanding the atomic-scale mechanism of Li-induced structural evolution occurring at the host electrode materials provides essential knowledge for design of new high performance electrodes. Here, we report a new crystalline-crystalline phase transition mechanism in single-crystal Zn-Sb intermetallic nanowires upon lithiation. Using in situ transmission electron microscopy, we observed that stacks of atomic planes in an intermediate hexagonal (h-)LiZnSb phase are "shuffled" to accommodate the geometrical confinement stress arising from lamellar nanodomains intercalated by lithium ions. Such atomic rearrangement arises from the anisotropic lithium diffusion and is accompanied by appearance of partial dislocations. This transient structure mediates further phase transition from h-LiZnSb to cubic (c-)Li2ZnSb, which is associated with a nearly "zero-strain" coherent interface viewed along the [001]h/[111]c directions. This study provides new mechanistic insights into complex electrochemically driven crystalline-crystalline phase transitions in lithium-ion battery electrodes and represents a noble example of atomic-level structural and interfacial rearrangements.

  18. Fast Li ion dynamics in the solid electrolyte Li7 P3 S11 as probed by (6,7) Li NMR spin-lattice relaxation.

    Science.gov (United States)

    Wohlmuth, Dominik; Epp, Viktor; Wilkening, Martin

    2015-08-24

    The development of safe and long-lasting all-solid-state batteries with high energy density requires a thorough characterization of ion dynamics in solid electrolytes. Commonly, conductivity spectroscopy is used to study ion transport; much less frequently, however, atomic-scale methods such as nuclear magnetic resonance (NMR) are employed. Here, we studied long-range as well as short-range Li ion dynamics in the glass-ceramic Li7 P3 S11 . Li(+) diffusivity was probed by using a combination of different NMR techniques; the results are compared with those obtained from electrical conductivity measurements. Our NMR relaxometry data clearly reveal a very high Li(+) diffusivity, which is reflected in a so-called diffusion-induced (6) Li NMR spin-lattice relaxation peak showing up at temperatures as low as 313 K. At this temperature, the mean residence time between two successful Li jumps is in the order of 3×10(8) s(-1) , which corresponds to a Li(+) ion conductivity in the order of 10(-4) to 10(-3) S cm(-1) . Such a value is in perfect agreement with expectations for the crystalline but metastable glass ceramic Li7 P3 S11 . In contrast to conductivity measurements, NMR analysis reveals a range of activation energies with values ranging from 0.17 to 0.26 eV, characterizing Li diffusivity in the bulk. In our case, through-going Li ion transport, when probed by using macroscopic conductivity spectroscopy, however, seems to be influenced by blocking grain boundaries including, for example, amorphous regions surrounding the Li7 P3 S11 crystallites. As a result of this, long-range ion transport as seen by impedance spectroscopy is governed by an activation energy of approximately 0.38 eV. The findings emphasize how surface and grain boundary effects can drastically affect long-range ionic conduction. If we are to succeed in solid-state battery technology, such effects have to be brought under control by, for example, sophisticated densification or through the preparation

  19. Ab-initio study of the coadsorption of Li and H on Pt(001), Pt(110) and Pt(111) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Saad, Farida [Laboratoire de Physique et Chimie Quantique, Faculte des Sciences, Universite Mouloud Mammeri, 15000 Tizi-Ouzou (Algeria); Zemirli, Mourad, E-mail: zemirlimourad@mail.ummto.dz [Laboratoire de Physique et Chimie Quantique, Faculte des Sciences, Universite Mouloud Mammeri, 15000 Tizi-Ouzou (Algeria); Benakki, Mouloud; Bouarab, Said [Laboratoire de Physique et Chimie Quantique, Faculte des Sciences, Universite Mouloud Mammeri, 15000 Tizi-Ouzou (Algeria)

    2012-02-15

    The coadsorption of Li and H atoms on Pt(001), Pt(110) and Pt(111) surfaces is studied using density functional theory with generalised gradient approximation. In all calculations Li, H and the two topmost layers of the metal were allowed to relax. At coverage of 0.25 mono-layer in a p(2 Multiplication-Sign 2) unit cell, lithium adsorption at the hollow site for the three surfaces is favoured over top and bridge sites. The most favoured adsorption sites for H atom on the Pt(001) and Pt(110) surfaces are the top and bridge sites, while on Pt(111) surface the fcc site appears to be slightly favoured over the hcp site. The coadsorption of Li and atomic hydrogen shows that the interaction between the two adsorbates is stabilising when they are far from each other. The analysis of Li, H and Pt local density of states shows that Li strongly interacts with the Pt surfaces.

  20. Atomic physics

    International Nuclear Information System (INIS)

    Research activities in atomic physics at Lawrence Berkeley Laboratory during 1976 are described. Topics covered include: experiments on stored ions; test for parity violation in neutral weak currents; energy conservation and astrophysics; atomic absorption spectroscopy, atomic and molecular detectors; theoretical studies of quantum electrodynamics and high-z ions; atomic beam magnetic resonance; radiative decay from the 23Po,2 levels of helium-like argon; quenching of the metastable 2S/sub 1/2/ state of hydrogen-like argon in an external electric field; and lifetime of the 23Po level of helium-like krypton