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Sample records for 5f electron localization

  1. 5f-electron localization in the actinide metals: thorides, actinides and the Mott transition

    NASA Astrophysics Data System (ADS)

    Lawson, A. C.

    2016-03-01

    For the light actinides Ac-Cm, the numbers of localized and itinerant 5f-electrons are determined by comparing various estimates of the f-electron counts. At least one itinerant f-electron is found for each element, Pa-Cm. These results resolve certain disagreements among electron counts determined by different methods and are consistent with the Mott transition model and with the picture of the 5f-electrons' dual nature.

  2. The degree of 5f electron localization in URu2Si2: electron energy-loss spectroscopy and spin-orbit sum rule analysis

    SciTech Connect

    Jeffries, J R; Moore, K T; Butch, N P; Maple, M B

    2010-05-19

    We examine the degree of 5f electron localization in URu{sub 2}Si{sub 2} using spin-orbit sum rule analysis of the U N{sub 4,5} (4d {yields} 5f) edge. When compared to {alpha}-U metal, US, USe, and UTe, which have increasing localization of the 5f states, we find that the 5f states of URu{sub 2}Si{sub 2} are more localized, although not entirely. Spin-orbit analysis shows that intermediate coupling is the correct angular momentum coupling mechanism for URu{sub 2}Si{sub 2} when the 5f electron count is between 2.6 and 2.8. These results have direct ramifications for theoretical assessment of the hidden order state of URu{sub 2}Si{sub 2}, where the degree of localization of the 5f electrons and their contribution to the Fermi surface are critical.

  3. Structural phase transition and 5f-electrons localization of PuSe explored by ab initio calculations

    SciTech Connect

    Cui Shouxin; Feng Wenxia; Hu Haiquan; Gong Zizheng; Liu Hong

    2010-04-15

    An investigation into the structural phase transformation, electronic and optical properties of PuSe under high pressure was conducted by using the full potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method, in the presence and in the absence of spin-orbit coupling (SOC). Our results demonstrate that there exists a structural phase transition from rocksalt (B 1) structure to CsCl-type (B 2) structure at the transition pressure of 36.3 GPa (without SOC) and 51.3 GPa (with SOC). The electronic density of states (DOS) for PuSe show that the f-electrons of Pu are more localized and concentrated in a narrow peak near the Fermi level, which is consistent with the experimental studies. The band structure shows that B 1-PuSe is metallic. A pseudogap appears around the Fermi level of the total density of states of B 1 phase PuSe, which may contribute to its stability. The calculated reflectivity R(omega) shows agreement with the available experimental results. Furthermore, the absorption spectrum, refractive index, extinction coefficient, energy-loss spectrum and dielectric function were calculated. The origin of the spectral peaks was interpreted based on the electronic structures. - Abstract: Graphical Abstract Legend (TOC Figure): 5f-electrons are more localized by the analysis of the density of states (SOC). The origin spectra peaks was interpreted based on electronic structures.

  4. The 5f localization/delocalization in square and hexagonal americium monolayers: a FP-LAPW electronic structure study

    NASA Astrophysics Data System (ADS)

    Gao, D.; Ray, A. K.

    2006-04-01

    The electronic and geometrical properties of bulk americium and square and hexagonal americium monolayers have been studied with the full-potential linearized augmented plane wave (FP-LAPW) method. The effects of several common approximations are examined: (1) non-spin polarization (NSP) vs. spin polarization (SP); (2) scalar-relativity (no spin-orbit coupling (NSO)) vs. full-relativity (i.e., with spin-orbit (SO) coupling included); (3) local-density approximation (LDA) vs. generalized-gradient approximation (GGA). Our results indicate that both spin polarization and spin orbit coupling play important roles in determining the geometrical and electronic properties of americium bulk and monolayers. A compression of both americium square and hexagonal monolayers compared to the americium bulk is also observed. In general, the LDA is found to underestimate the equilibrium lattice constant and give a larger total energy compared to the GGA calculations. While spin orbit coupling shows a similar effect on both square and hexagonal monolayer calculations regardless of the model, GGA versus LDA, an unusual spin polarization effect on both square and hexagonal monolayers is found in the LDA results as compared with the GGA results. The 5f delocalization transition of americium is employed to explain our observed unusual spin polarization effect. In addition, our results at the LDA level of theory indicate a possible 5f delocalization could happen in the americium surface within the same Am II (fcc crystal structure) phase, unlike the usually reported americium 5f delocalization which is associated with crystal structure change. The similarities and dissimilarities between the properties of an Am monolayer and a Pu monolayer are discussed in detail.

  5. Localization of the 5f level across the UM 5-xT x series

    NASA Astrophysics Data System (ADS)

    Zoł; nierek, Z̵.; Troc, R.; Tran, V. H.

    1990-04-01

    We review the results of bulk measurements on selected pseudoternary compounds within the UM 5- xT x system where M = Cu, Ni and Pt, and T = Ag, Au, Pd and Ir. These ternary compounds crystallize in the cubic AuBe 5 crystal structure. The results obtained on about 20 specimens clearly show that the 5f-localization of the uranium depends on the degree of f-d and/or f-s hybridization. The strength of the hybridization is a function of the concentration of s- and d-conduction electrons and is controlled chemically by the extent of the “M 5- xT x” alloying.

  6. Electron correlation and relativity of the 5f electrons in the U-Zr alloy system

    NASA Astrophysics Data System (ADS)

    Söderlind, P.; Sadigh, B.; Lordi, V.; Landa, A.; Turchi, P. E. A.

    2014-01-01

    ] and VASP [4] codes. The Wien2K computations are set up with an APW + lo basis for the expansion of the wave functions within the muffin-tin spheres (with radius RMT = 2.5 a.u.) in partial waves with angular momenta up to l = 3, and an LAPW basis for all higher angular momenta up to l = 10. The plane-wave cutoff (Kmax) for the expansion of the wave functions in the interstitial region is chosen such that RMT × Kmax = 10. We apply the LSDA + U scheme proposed by Anisimov et al. [5] (Wien2K) and Dudarev et al. [6] (VASP) to the uranium f orbitals, which approximately corrects for their electron self interaction. An effective Ueff = U - J is chosen to be 2 eV (J = 0), which appears to be realistic for uranium systems [7]. The spin-orbit interaction is included using the second-variation method with scalar-relativistic orbitals as basis. This basis includes all Eigen states with energy less than 70 eV. For reason to improve the description of the relativistic orbitals, the p1/2 local orbitals are added to the basis set. For actinide metals, this technique for the spin-orbit coupling equals, with good approximation, that of the complete four-spinor Dirac formalism [8-10]. All calculations use a 12 × 12 × 12 Monkhorst-Pack k-point grid and a plane-wave cutoff of 23 Ry.In Table 1 we show our calculated equilibrium volumes (V) and bulk moduli (B) obtained with and without spin-orbit coupling (SOC) for bcc (γ) uranium metal using the Wien2K (VASP) codes. (The other component, Zr, is a light metal where relativistic effects are not important). The changes in V and B due to SOC are indeed quite small, consistent with results from previous studies [9,11], and within the scatter of the experimental data. The reason why the volume expands slightly is that the separation of the 5f5/2 and 5f7/2 states, due to spin-orbit coupling, weakens the cohesion of the bonding electrons. The separation is very small, as seen in Fig. 1[11] where we plot the total electronic density

  7. Electron correlation and relativity of the 5f electrons in the U-Zr alloy system

    NASA Astrophysics Data System (ADS)

    Söderlind, P.; Sadigh, B.; Lordi, V.; Landa, A.; Turchi, P. E. A.

    2014-01-01

    ] and VASP [4] codes. The Wien2K computations are set up with an APW + lo basis for the expansion of the wave functions within the muffin-tin spheres (with radius RMT = 2.5 a.u.) in partial waves with angular momenta up to l = 3, and an LAPW basis for all higher angular momenta up to l = 10. The plane-wave cutoff (Kmax) for the expansion of the wave functions in the interstitial region is chosen such that RMT × Kmax = 10. We apply the LSDA + U scheme proposed by Anisimov et al. [5] (Wien2K) and Dudarev et al. [6] (VASP) to the uranium f orbitals, which approximately corrects for their electron self interaction. An effective Ueff = U - J is chosen to be 2 eV (J = 0), which appears to be realistic for uranium systems [7]. The spin-orbit interaction is included using the second-variation method with scalar-relativistic orbitals as basis. This basis includes all Eigen states with energy less than 70 eV. For reason to improve the description of the relativistic orbitals, the p1/2 local orbitals are added to the basis set. For actinide metals, this technique for the spin-orbit coupling equals, with good approximation, that of the complete four-spinor Dirac formalism [8-10]. All calculations use a 12 × 12 × 12 Monkhorst-Pack k-point grid and a plane-wave cutoff of 23 Ry.In Table 1 we show our calculated equilibrium volumes (V) and bulk moduli (B) obtained with and without spin-orbit coupling (SOC) for bcc (γ) uranium metal using the Wien2K (VASP) codes. (The other component, Zr, is a light metal where relativistic effects are not important). The changes in V and B due to SOC are indeed quite small, consistent with results from previous studies [9,11], and within the scatter of the experimental data. The reason why the volume expands slightly is that the separation of the 5f5/2 and 5f7/2 states, due to spin-orbit coupling, weakens the cohesion of the bonding electrons. The separation is very small, as seen in Fig. 1[11] where we plot the total electronic density

  8. Beyond Spin-Orbit: Probing Electron Correlation in the Pu 5f States

    SciTech Connect

    Tobin, J G

    2006-05-08

    Experiments planned to address the issue of electron correlation in the Pu 5f states are described herein. The key is the utilization of the Fano Effect, the observation of spin polarization in nonmagnetic systems, using chiral excitation such as circularly polarized X-rays.

  9. Effects of 5f-elements on electronic structures and spectroscopic properties of gold superatom model

    NASA Astrophysics Data System (ADS)

    Gao, Yang; Wang, Zhigang

    2016-08-01

    5f-elements encaged in a gold superatomic cluster are capable of giving rise to unique optical properties due to their hyperactive valence electrons and great radial components of 5f/6d orbitals. Herein, we review our first-principles studies on electronic structures and spectroscopic properties of a series of actinide-embedded gold superatomic clusters with different dimensions. The three-dimensional (3D) and two-dimensional (2D) superatom clusters possess the 18-electron configuration of 1S21P61D10 and 10-electron configuration of 1S21P41D4, respectively. Importantly, their electronic absorption spectra can also be effectively explained by the superatom orbitals. Specifically, the charge transfer (CT) transitions involved in surface-enhance Raman spectroscopy (SERS) spectra for 3D and 2D structures are both from the filled 1D orbitals, providing the enhancement factors of the order of ∼ 104 at 488 nm and ∼ 105 at 456 nm, respectively. This work implies that the superatomic orbital transitions involved in 5f-elements can not only lead to a remarkable spectroscopic performance, but also a new direction for optical design in the future. Project supported by the National Natural Science Foundation of China (Grant No. 11374004), the Science and Technology Development Program of Jilin Province, China (Grant No. 20150519021JH), the Fok Ying Tung Education Foundation, China (Grant No. 142001), and the Support from the High Performance Computing Center (HPCC) of Jilin University, China.

  10. Role of 5f electrons in the structural stability of light actinide (Th-U) mononitrides under pressure.

    PubMed

    Modak, P; Verma, Ashok K

    2016-03-16

    Pressure induced structural sequences and their mechanism for light actinide (Th-U) mononitrides were studied as a function of 5f-electron number using first-principles total energy and electronic structure calculations. Zero pressure lattice constants, bulk module and C11 elastic module vary systematically with 5f-electron number implying its direct role on crystal binding. There is a critical 5f-electron number below which the system makes B1-B2 and above it B1-R3[combining macron]m-B2 structural sequence under pressure. Also, the B1-B2 transition pressure increases with increasing 5f-electron number whereas an opposite trend is obtained for the B1-R3[combining macron]m transition pressure. The ascending of N p anti-bonding states through the Fermi level at high pressure is responsible for the structural instability of the system. Above the critical 5f-electron number in the system a narrow 5f-band occurs very close to the Fermi level which allows the system to lower its symmetry via band Jahn-Teller type lattice distortion and the system undergoes a B1-R3[combining macron]m phase transition. However, below the critical 5f-electron number this mechanism is not favorable due to a lack of sufficient 5f-state occupancy and thus the system undergoes a B1-B2 phase transition like other ionic solids. PMID:26953085

  11. 5f-electron states in uranium dioxide investigated using high-resolution neutron spectroscopy

    NASA Astrophysics Data System (ADS)

    Amoretti, G.; Blaise, A.; Caciuffo, R.; Fournier, J. M.; Hutchings, M. T.; Osborn, R.; Taylor, A. D.

    1989-07-01

    High-resolution, high-energy-transfer, inelastic neutron scattering has been used to explore the crystal-field (CF) excitations in UO2. As all the dipole-allowed transitions within the free-ion ground manifold have been identified, the observations provide a complete determination of the crystal-field potential and 5f-electron eigenstates. The fourth- and sixth-degree CF parameters are V4=-123 meV and V6=26.5 meV. In spite of the strength of the CF, the ground state is accurately given by the intermediate-coupling approximation with little modification by J-mixing effects. In the antiferromagnetic phase below TN=30.8 K, a splitting of the cubic CF levels, due to the combined effects of the molecular field and the distortion of the oxygen-ligand cage surrounding the U4+ ions, has been observed. Detailed CF calculations are presented both for the case of a double-k magnetic structure with a monoclinic distortion of the oxygen sublattice, and for a combined triple-k distortion and magnetic order. The observed splittings are shown to be more consistent with the triple-k model.

  12. Gradual Localization of 5f States in Orthorhombic UTX Ferromagnets:Polarized Neutron Diffraction Study of Ru Substituted UCoGe

    NASA Astrophysics Data System (ADS)

    Vališka, Michal; Pospíšil, Jiří; Stunault, Anne; Takeda, Yukiharu; Gillon, Béatrice; Haga, Yoshinori; Prokeš, Karel; Abd-Elmeguid, Mohsen M.; Nénert, Gwilherm; Okane, Tetsuo; Yamagami, Hiroshi; Chapon, Laurent; Gukasov, Arsene; Cousson, Alain; Yamamoto, Etsuji; Sechovský, Vladimír

    2015-08-01

    We report on a microscopic study of the evolution of ferromagnetism in the Ru substituted ferromagnetic superconductor (FM SC) UCoGe crystallizing in the orthorhombic TiNiSi-type structure. For that purpose, two single crystals with composition UCo0.97Ru0.03Ge and UCo0.88Ru0.12Ge have been prepared and characterized by magnetization, AC susceptibility, specific heat and electrical resistivity measurements. Both compounds have been found to order ferromagnetically below TC = 6.5 and 7.5 K, respectively, which is considerably higher than the TC = 3 K of the parent compound UCoGe. The higher values of TC are accompanied by enhanced values of the spontaneous moment μspont = 0.11 μB/f.u. and μspont = 0.21 μB/f.u., respectively in comparison to the tiny spontaneous moment of UCoGe (about 0.07 μB/f.u.). No sign of superconductivity was detected in either compound. The magnetic moments of the samples were investigated on the microscopic scale using polarized neutron diffraction (PND) and for UCo0.88Ru0.12Ge also by soft X-ray magnetic circular dichroism (XMCD). The analysis of the PND results indicates that the observed enhancement of ferromagnetism is mainly due to the growth of the orbital part of the uranium 5f moment μ LU, reflecting a gradual localization of the 5f electrons with Ru substitution. In addition, the parallel orientation of the U and Co moments has been established in both substituted compounds. The results are discussed and compared with related isostructural ferromagnetic UTX compounds (T: transition metals, X: Si, Ge) in the context of a varying degree of the 5f-ligand hybridization.

  13. Core electron excitations in U(4+): modelling of the nd(10)5f(2)→nd(9)5f(3) transitions with n = 3, 4 and 5 by ligand field tools and density functional theory.

    PubMed

    Ramanantoanina, Harry; Kuri, Goutam; Daul, Claude; Bertsch, Johannes

    2016-07-28

    Ligand field density functional theory (LFDFT) calculations have been used to model the uranium M4,5, N4,5 and O4,5-edge X-ray absorption near edge structure (XANES) in UO2, characterized by the promotion of one electron from the core and the semi-core 3d, 4d and 5d orbitals of U(4+) to the valence 5f. The model describes the procedure to resolve non-empirically the multiplet energy levels originating from the two-open-shell system with d and f electrons and to calculate the oscillator strengths corresponding to the dipole allowed d(10)f(2)→ d(9)f(3) transitions appropriate to represent the d electron excitation process. In the first step, the energy and UO2 unit-cell volume corresponding to the minimum structures are determined using the Hubbard model (DFT+U) approach. The model of the optical properties due to the uranium nd(10)5f(2)→nd(9)5f(3) transitions, with n = 3, 4 and 5, has been tackled by means of electronic structure calculations based on the ligand field concept emulating the Slater-Condon integrals, the spin-orbit coupling constants and the parameters of the ligand field potential needed by the ligand field Hamiltonian from Density Functional Theory. A deep-rooted theoretical procedure using the LFDFT approach has been established for actinide-bearing systems that can be valuable to compute targeted results, such as spectroscopic details at the electronic scale. As a case study, uranium dioxide has been considered because it is a nuclear fuel material, and both atomic and electronic structure calculations are indispensable for a deeper understanding of irradiation driven microstructural changes occurring in this material. PMID:27356168

  14. Itinerant 5 f Electrons and the Fermi Surface Properties in an Enhanced Pauli Paramagnet NpGe3

    NASA Astrophysics Data System (ADS)

    Aoki, Dai; Yamagami, Hiroshi; Homma, Yoshiya; Shiokawa, Yoshinobu; Yamamoto, Etsuji; Nakamura, Akio; Haga, Yoshinori; Settai, Rikio; Ōnuki, Yoshichika

    2005-08-01

    We succeeded in growing a high-quality single crystal of an enhanced Pauli paramagnet, NpGe3, by the Bi-flux method, and observed the de Haas-van Alphen (dHvA) effect. The topology of a Fermi surface is well explained by the relativistic linear augmented-plane-wave (LAPW) band calculations based on the 5 f itinerant band model. The Fermi surface consists of a nearly spherical electron-Fermi surface with necks along the < 100 > direction, forming a hollow ball, centered at the R point, which is derived from the single band. The cyclotron effective mass is in the range from 2.6 to 16 m0, which is enhanced approximately 3.5 times from the corresponding band mass.

  15. Electron-phonon superconductivity in LaO{sub 0.5}F{sub 0.5}BiSe{sub 2}

    SciTech Connect

    Feng, Yanqing; Du, Yongping; Wan, Xiangang Wang, Bogen; Ding, Hang-Chen; Savrasov, Sergey Y.; Duan, Chun-Gang

    2014-06-21

    We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum and electron–phonon coupling for the newly discovered superconductor LaO{sub 0.5}F{sub 0.5}BiSe{sub 2}. It is confirmed that there is a strong Fermi surface nesting at (π,π,0), which results in unstable phonon branches. Combining the frozen phonon total energy calculations and an anharmonic oscillator model, we find that the quantum fluctuation prevents the appearance of static long–range order. The calculation shows that LaO{sub 0.5}F{sub 0.5}BiSe{sub 2} is highly anisotropic, and same as its cousin LaO{sub 0.5}F{sub 0.5}BiS{sub 2}, this compound is also a conventional electron-phonon coupling induced superconductor.

  16. Response to letter "Electron correlation and relativity of the 5f electrons in the Usbnd Zr alloy system"

    NASA Astrophysics Data System (ADS)

    Xie, Wei; Marianetti, Chris A.; Morgan, Dane

    2016-08-01

    In the Letter [Söderlind et al., J. Nucl. Mater. 444, 356 (2014)], Söderlind et al. state their interpretation that 1) we view electron correlation to be strong and including spin-orbit coupling (SOC) to be necessary for U metal and Usbnd Zr alloy in our article [Xiong et al., J. Nucl. Mater. 443, 331 (2013)]. Further, they argue that 2) density functional theory (DFT) without adding the Hubbard U potential, especially when solved using all electron methods, already models U and Usbnd Zr accurately, and 3) adding the Hubbard U potential to DFT in DFT + U models U and Usbnd Zr worse than DFT according to volume, bulk modulus, and magnetic moments predicted from their calculations of the γU phase of elemental U metal. With respect to Söderlind et al.'s interpretation 1), we clarify that our opinions are that U and Usbnd Zr are not strongly, but weakly to moderately correlated and that including SOC is beneficial but not necessary for modeling most ground state properties of U and Usbnd Zr. With respect to Söderlind et al.'s argument 2) we demonstrate that previously neglected and very recent experimental data suggest that DFT in Söderlind's full-potential linear muffin-tin orbital calculations [Söderlind, Phys. Rev. B 66, 085113 (2002)] in fact models the bulk modulus and elastic constants of αU with errors considerably larger than other related elements, e.g., most transition metals. With respect to Söderlind et al.'s argument 3) we argue that they have inappropriately focused on just one phase (the BCC γU phase of U metal), neglecting the other phases which represent the majority of our evidence, and made overgeneralizations based on results at only one Ueff value of 2 eV. We therefore maintain our original conclusion that the accuracy of DFT for modeling U and Usbnd Zr has room for improvement and DFT + U can be of value for this purpose on at least some ground state properties.

  17. Electronic structure of a new layered bismuth oxyselenide superconductor: LaO0.5F0.5BiSe2.

    PubMed

    Xia, M; Jiang, J; Niu, X H; Liu, J Z; Wen, C H P; Lu, H Y; Lou, X; Pu, Y J; Huang, Z C; Zhu, Xiyu; Wen, H H; Xie, B P; Shen, D W; Feng, D L

    2015-07-22

    LaO(0.5)F(0.5)BiSe(2) is a new layered superconductor discovered recently, which shows the superconducting transition temperature of 3.5 K. With angle-resolved photoemission spectroscopy, we study the electronic structure of LaO(0.5)F(0.5)BiSe(2) comprehensively. Two electron-like bands are located around the X point of the Brillouin zone, and the outer pockets connect with each other and form large Fermi surface around Γ and M. These bands show negligible k(z) dispersion, indicating their two-dimensional nature. Based on the Luttinger theorem, the carrier concentration is about 0.53 e(-) per unit cell, close to its nominal value. Moreover, the photoemission data and the band structure calculations agree very well, and the renormalization factor is nearly 1.0, indicating the electron correlations in this material are rather weak. Our results suggest that LaO(0.5)F(0.5)BiSe(2) is a conventional BCS superconductor without strong electron correlations. PMID:26102451

  18. CF3+ fragmentation by electron impact ionization of perfluoro-propyl-vinyl-ethers, C5F10O, in gas phase

    NASA Astrophysics Data System (ADS)

    Kondo, Yusuke; Ishikawa, Kenji; Hayashi, Toshio; Miyawaki, Yudai; Takeda, Keigo; Kondo, Hiroki; Sekine, Makoto; Hori, Masaru

    2015-04-01

    The gas phase fragmentations of perfluoro-propyl-vinyl ether (PPVE, C5F10O) are studied experimentally. Dominant fragmentations of PPVE are found to be the result of a dissociative ionization reaction, i.e., CF3+ via direct bond cleavage, and C2F3O- and C3F7O- via electron attachment. Regardless of the appearance energy of around 14.5 eV for the dissociative ionization of CF3+, the observed ion efficiency for the CF3+ ion was extremely large the order of 10-20 cm-2, compared with only 10-21 cm-2 for the other channels. PPVE characteristically generated CF3+ as the largest abundant ion are advantageous for use of feedstock gases in plasma etching processes.

  19. The Electronic States of U(4+) in U(PO4)Cl: An Example for Angular Overlap Modeling of 5f(n) Systems.

    PubMed

    Bronova, Anna; Bredow, Thomas; Glaum, Robert; Urland, Werner

    2016-07-18

    Detailed experimental data on UPO4Cl comprising single-crystal UV/vis/NIR spectra and temperature-dependent magnetic susceptibilities form the basis for the investigation of the electronic structure of the U(4+) cation in UPO4Cl. For modeling of the observed physical properties the angular overlap model (AOM) was successfully employed. The computations were performed using the newly developed computer program BonnMag. The calculations show that all electronic transitions and the magnetic susceptibility as well as its temperature dependence are well-reproduced within the AOM framework. Using Judd-Ofelt theory BonnMag allows estimation of the relative absorption coefficients of the electronic transitions with reasonable accuracy. Ligand field splitting for states originating from f-electron configurations are determined. Slater-Condon-Shortley parameters and the spin-orbit coupling constant for U(4+) were taken from literature. The good transferability of AOM parameters for U(4+) is confirmed by calculations of the absorption spectra of UP2O7 and (U2O)(PO4)2. The effect of variation of the fit parameters is investigated. AOM parameters for U(4+) (5f) are compared to those of the rare-earth elements (4f) and transition metals (3d). PMID:27355276

  20. Band structures of 4f and 5f materials studied by angle-resolved photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Fujimori, Shin-ichi

    2016-04-01

    Recent remarkable progress in angle-resolved photoelectron spectroscopy (ARPES) has enabled the direct observation of the band structures of 4f and 5f materials. In particular, ARPES with various light sources such as lasers (hν ∼ 7~\\text{eV} ) or high-energy synchrotron radiations (hν ≳ 400~\\text{eV} ) has shed light on the bulk band structures of strongly correlated materials with energy scales of a few millielectronvolts to several electronvolts. The purpose of this paper is to summarize the behaviors of 4f and 5f band structures of various rare-earth and actinide materials observed by modern ARPES techniques, and understand how they can be described using various theoretical frameworks. For 4f-electron materials, ARPES studies of \\text{Ce}M\\text{I}{{\\text{n}}5} (M=\\text{Rh} , \\text{Ir} , and \\text{Co} ) and \\text{YbR}{{\\text{h}}2}\\text{S}{{\\text{i}}2} with various incident photon energies are summarized. We demonstrate that their 4f electronic structures are essentially described within the framework of the periodic Anderson model, and that the band-structure calculation based on the local density approximation cannot explain their low-energy electronic structures. Meanwhile, electronic structures of 5f materials exhibit wide varieties ranging from itinerant to localized states. For itinerant \\text{U}~5f compounds such as \\text{UFeG}{{\\text{a}}5} , their electronic structures can be well-described by the band-structure calculation assuming that all \\text{U}~5f electrons are itinerant. In contrast, the band structures of localized \\text{U}~5f compounds such as \\text{UP}{{\\text{d}}3} and \\text{U}{{\\text{O}}2} are essentially explained by the localized model that treats \\text{U}~5f electrons as localized core states. In regards to heavy fermion \\text{U} -based compounds such as the hidden-order compound \\text{UR}{{\\text{u}}2}\\text{S}{{\\text{i}}2} , their electronic structures exhibit complex behaviors. Their overall band structures

  1. Natural geometric representation for electron local observables

    SciTech Connect

    Minogin, V.G.

    2014-03-15

    An existence of the quartic identities for the electron local observables that define orthogonality relations for the 3D quantities quadratic in the electron observables is found. It is shown that the joint solution of the quartic and bilinear identities for the electron observables defines a unique natural representation of the observables. In the natural representation the vector type electron local observables have well-defined fixed positions with respect to a local 3D orthogonal reference frame. It is shown that the natural representation of the electron local observables can be defined in six different forms depending on a choice of the orthogonal unit vectors. The natural representation is used to determine the functional dependence of the electron wave functions on the local observables valid for any shape of the electron wave packet. -- Highlights: •Quartic identities that define the orthogonality relations for the electron local observables are found. •Joint solution of quartic and bilinear identities defines a unique natural representation of the electron local observables. •Functional dependence of the electron wave functions on the electron local observables is determined.

  2. Fermi energy 5f spectral weight variation in uranium alloys

    SciTech Connect

    Denlinger, J.D.; Clack, J.; Allen, J.W.

    1997-04-01

    Uranium materials display a wide range of thermal, electrical and magnetic properties, often exotic. For more than a decade there have been efforts to use photoemission spectroscopy to develop a systematic and unified understanding of the 5f electron states giving rise to this behavior. These efforts have been hampered by a paucity of systems where changes in transport properties are accompanied by substantial spectral changes, so as to allow an attempt to correlate the two kinds of properties within some model. The authors have made resonant photoemission measurements to extract the 5f spectral weight in three systems which show varying degrees of promise of permitting such an attempt, Y{sub 1{minus}x}U{sub x}Pd{sub 3}, U(Pd{sub x}Pt{sub 1{minus}x}){sub 3} and U(Pd{sub x}Cu{sub 1{minus}x}){sub 5}. They have also measured U 4f core level spectra. The 4f spectra can be modeled with some success by the impurity Anderson model (IAM), and the 5f spectra are currently being analyzed in that framework. The IAM characterizes the 5f-electrons of a single site by an f binding energy {epsilon}{sub f}, an f Coulomb interaction and a hybridization V to conduction electrons. Latent in the model are the phenomena of 5f mixed valence and the Kondo effect.

  3. How do electron localization functions describe π-electron delocalization?

    PubMed

    Steinmann, Stephan N; Mo, Yirong; Corminboeuf, Clemence

    2011-12-14

    Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced electron (de)localization within cyclic π-conjugated systems remains, however, challenging for ELF. In order to clearly distinguish between the local properties of ten highly and weakly π-(de)localized prototype systems, we compare the ELFs of both the canonical wave functions and electron-localized states (diabatic) with those of two closely related scalar fields: the electron localizability indicator (ELI-D) and the localized orbital locator (LOL). The simplest LOL function distinguishes enhanced from weak π-(de)localization in an insightful and reliable manner. LOL offers the finest contrast between annulenes with 4n/4n + 2 π electrons and their inorganic analogues as well as between hyperconjugated cyclopentadiene derivatives. LOL(π) also gives an appealing and intuitive picture of the π-bond. In contrast, the most popular ELF fails to capture subtle contrasting local electronic properties and suffers from the arbitrariness of the σ/π dissection. The orbital separation of the most recent ELI-D is clear-cut but the interpretations sometime less straightforward in the present context. PMID:21660323

  4. 5f3 --> 5f 26d1 absorption spectrum analysis of U3+-SrCl2.

    PubMed

    Karbowiak, Mirosław

    2005-04-28

    The 5f3--> 5f26d1 absorption spectra of the U3+ ions incorporated in SrCl2 single crystals were recorded at 4.2 K in the 15,000-50,000 cm(-1) spectral range. From an analysis of the vibronic structure, 32 zero-phonon lines corresponding to transitions from the 4I9/2 ground multiplet of the 5f3 configuration to the 5f26d(eg)1 excited levels were assigned. A theoretical model proposed by Reid et al. (Reid, H. F.; van Pieterson, L.; Wegh, R. T.; Meijerink, A. Phys. Rev. B 2000, 62, 14744) that extends the established model for energy-level calculations of nf N states has been applied for analysis of the spectrum. The Fk(ff) (k = 2, 4), zeta(5f)(ff), B0(4)(ff), B0(6)(ff), Fk(fd) (k = 2, 4), and Gj(fd) (j = 1, 3) Hamiltonian parameters were determined by a least-squares fitting of the calculated energies to the experimental data. A good overall agreement between the calculated and experimentally observed energy levels has been achieved, with the root-mean-square (rms) deviation equal to 95 cm(-1) for 32 fitted levels and 9 varied parameters. Adjusted values of Fk(ff) and zeta(5f)(ff) parameters for the 5f2 core electrons are closer to the values characteristic of the 5f2 (U4+) configuration than to those of the 5f3 (U3+) configuration. For the U3+ ion, the f-d Coulomb interaction parameters are significantly more reduced from the values calculated using Cowan's computer code than they are for lanthanide ions. Moreover, because of weaker f-d Coulomb interactions for the U3+ ion than for the isoelectronic Nd3+ lanthanide ion, the very simple model assuming the coupling of crystal-field levels of the 6d1 electron with the lattice and the multiplet structure of the 5f2 configuration may be employed for the qualitative description of the general structure of the U3+ ion f-d spectrum. PMID:16839023

  5. 5f band dispersion in epitaxial films of UO2

    SciTech Connect

    Durakiewicz, Tomasz; Jia, Quanxi; Roy, Lindsay E; Martin, Richard L; Joyce, John J

    2009-01-01

    Polymer-assisted deposition of epitaxial films utilizes lattice pinning to produce films of very high stability and properties identical with bulk crystal. Dispersion of the 5f band is shown for the first time in a actinide Mott insulator system, which suggestes hybridization as a leading process in establishing the electronic structure. Hybrid density functional is succesfully employed to calculate the electronic structure of UO{sub 2} in agreement with experiments. UO{sub 2} continues to be a mysterious and elusive compound in terms of understanding the physical properties of a material. Most actinide oxides, including UO{sub 2} are predicted to be metallic. However, UO{sub 2} is an antiferromagnetic insulator with a relatively large gap of about 2eV. The f orbital charater of the excitations across the gap places UO{sub 2} in a Mott insulator category, but no states at the gap center have ever been measured directly, in spite of intensive efforts. In this work we present the first results of the electronic structure investigation of a epitaxial film of UO{sub 2}, where we find even more unexpected properties, like the dispersive nature of 5f bands. We also demonstrate the unexpected, very high stability of the epitaxial film of UO{sub 2}. In the lattice-pinning scheme, the crystalline nature of the film is preserved all the way up to the topmost layers even after prolonged exposure to atmospheric conditions. Hybridized, dispersive bands are common in the itinerant uranium compounds. One usually finds hybridization of f-orbitals with conduction band to be quite common in f-electron systems at low temperatures. Such bands may reside in the vicinity of the Fermi level and participate in the construction of the Fermi surface. However, in the insulator like UO{sub 2}, one expects a more atomic band nature, where f-bands are relatively flat and shifted away from the Fermi level by the gap energy scale. Precise location of UO{sub 2} on the localization

  6. Excess Electron Localization in Solvated DNA Bases

    SciTech Connect

    Smyth, Maeve; Kohanoff, Jorge

    2011-06-10

    We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.

  7. Rampant changes in 5f 5/2 and 5f 7/2 filling across the light and middle actinide metals

    SciTech Connect

    Moore, K; der Lann, G v; Wall, M; Schwartz, A; Haire, R

    2007-04-03

    We examine the branching ratio of the N{sub 4,5} (4d {yields} 5f ) spectra of Th, U, Np, Pu, Am, and Cm metal using electron energy-loss spectroscopy (EELS) in a transmission electron microscope (TEM), together with many-electron atomic spectral calculations and the spin-orbit sum rule. Our results show that: (1) The actinide metals Pu, Am, and Cm exhibit intermediate coupling. (2) The intermediate coupling values for the 5f states as calculated using a many-electron atomic model are correct for the actinides, this being proven by our new results for curium. (3) The EELS branching ratio is sensitive to the degree of 5f electron delocalization, which is illustrated by the transition from LS to intermediate coupling between U and Pu.

  8. Northrop F-5F shark nose development

    NASA Technical Reports Server (NTRS)

    Edwards, O. R.

    1978-01-01

    During spin susceptibility testing of the Northrop F-5F airplane, two erect spin entries were obtained from purely longitudinal control inputs at low speed. Post flight analysis of the data showed that the initial yaw departure occurred at zero sideslip, and review of wind tunnel data showed significant yawing moments present at angles of attack well above stall. Further analysis of this wind tunnel data indicated that the yawing moments were being generated by the long slender nose of the airplane. Redesign of the nose was accomplished, resulting in a nose configuration which completely alleviated the asymmetric yawing moments.

  9. Giant magnetoresistance effects in 5f-materials

    SciTech Connect

    Havela, L.; Sechovsky, V.; Prokes, K. |

    1995-09-01

    Very large magnetoresistance effects related to reorientation of magnetic moments were observed in a number of U-intermetallics. The resemblance to magnetic multilayers is a basis of discussion of possible mechanisms of these phenomena, in background of which is probably the strong hybridization of 5f- and conduction-electron states. A clear cut evidence of relative contributions of varied scattering rate on one side and carrier concentration on the other side can be presumably obtained from experiments on samples with controlled disorder.

  10. The 5f2-->5f16d1 absorption spectrum of Cs2GeF6:U4+ crystals: A quantum chemical and experimental study.

    PubMed

    Ordejón, Belén; Karbowiak, Miroslaw; Seijo, Luis; Barandiarán, Zoila

    2006-08-21

    Single crystals of U(4+)-doped Cs2GeF6 with 1% U4+ concentration have been obtained by the modified Bridgman-Stockbarger method in spite of the large difference in ionic radii between Ge4+ and U4+ in octahedral coordination. Their UV absorption spectrum has been recorded at 7 K, between 190 and 350 nm; it consists of a first broad and intense band peaking at about 38,000 cm(-1) followed by a number of broad bands of lower intensity from 39,000 to 45,000 cm(-1). None of the bands observed shows appreciable fine vibronic structure, so that the energies of experimental electronic origins cannot be deduced and the assignment of the experimental spectrum using empirical methods based on crystal field theory cannot be attempted. Alternatively, the profile of the absorption spectrum has been obtained theoretically using the U-F bond lengths and totally symmetric vibrational frequencies of the ground 5f2 - 1A(1g) and 5f16d(t(2g))1 - iT(1u) excited states, their energy differences, and their corresponding electric dipole transition moments calculated using the relativistic ab initio model potential embedded cluster method. The calculations suggest that the observed bands are associated with the lowest five 5f2 - 1A(1g)-->5f16d(t(2g))1 - iT(1u) (i = 1-5) dipole allowed electronic origins and their vibrational progressions. In particular, the first broad and intense band peaking at about 38,000 cm(-1) can be safely assigned to the 0-0 and 0-1 members of the a(1g) progression of the 5f2 - 1A(1g)-->5f16d(t(2g))1 - 1T(1u) electronic origin. The electronic structure of all the states with main configurational character 5f16d(t(2g))1 has been calculated as well. The results show that the lowest crystal level of this manifold is 5f16d(t(2g))1 - 1E(u) and lies about 6200 cm(-1) above the 5f2 level closest in energy, which amounts to some 11 vibrational quanta. This large energy gap could result in low nonradiative decay and efficient UV emission, which suggest the interest of

  11. Failure of Russell-Saunders Coupling in the 5f States of Plutonium

    NASA Astrophysics Data System (ADS)

    Moore, K. T.; Wall, M. A.; Schwartz, A. J.; Chung, B. W.; Shuh, D. K.; Schulze, R. K.; Tobin, J. G.

    2003-05-01

    Using high energy electron energy loss spectroscopy, transmission electron microscopy, and synchrotron-radiation-based x-ray absorption spectroscopy, we provide the first experimental evidence that Russell-Saunders (LS) coupling fails for the 5f states of Pu. These results support the assumption that only the use of jj or intermediate coupling is appropriate for the 5f states of Pu. High energy electron energy loss spectroscopy experiments were performed by use of a transmission electron microscope and are coupled with image and diffraction data; therefore, the measurements are completely phase specific.

  12. Electron localization of anions probed by nitrile vibrations

    SciTech Connect

    Mani, Tomoyasu; Grills, David C.; Newton, Marshall D.; Miller, John R.

    2015-08-02

    Localization and delocalization of electrons is a key concept in chemistry, and is one of the important factors determining the efficiency of electron transport through organic conjugated molecules, which have potential to act as “molecular wires”. This, in turn, substantially influences the efficiencies of organic solar cells and other molecular electronic devices. It is also necessary to understand the electronic energy landscape and the dynamics of electrons through molecular chain that govern their transport capabilities in one-dimensional conjugated chains so that we can better define the design principles of conjugated molecules for their applications. We show that nitrile ν(C≡N) vibrations respond to the degree of electron localization in nitrile-substituted organic anions by utilizing time-resolved infrared (TRIR) detection combined with pulse radiolysis. Measurements of a series of aryl nitrile anions allow us to construct a semi-empirical calibration curve between the changes in the ν(C≡N) IR shifts and the changes in the electronic charges from the neutral to the anion states in the nitriles; more electron localization in the nitrile anion results in larger IR shifts. Furthermore, the IR linewidth in anions can report a structural change accompanying changes in the electronic density distribution. Probing the shift of the nitrile ν(C≡N) IR vibrational bands enables us to determine how the electron is localized in anions of nitrile-functionalized oligofluorenes, considered as organic mixed-valence compounds. We estimate the diabatic electron transfer distance, electronic coupling strengths, and energy barriers in these organic mixed-valence compounds. The analysis reveals a dynamic picture, showing that the electron is moving back and forth within the oligomers with a small activation energy of ≤ kBT, likely controlled by the movement of dihedral angles between monomer units. Thus, implications for the electron transport

  13. Electron localization of anions probed by nitrile vibrations

    DOE PAGESBeta

    Mani, Tomoyasu; Grills, David C.; Newton, Marshall D.; Miller, John R.

    2015-08-02

    Localization and delocalization of electrons is a key concept in chemistry, and is one of the important factors determining the efficiency of electron transport through organic conjugated molecules, which have potential to act as “molecular wires”. This, in turn, substantially influences the efficiencies of organic solar cells and other molecular electronic devices. It is also necessary to understand the electronic energy landscape and the dynamics of electrons through molecular chain that govern their transport capabilities in one-dimensional conjugated chains so that we can better define the design principles of conjugated molecules for their applications. We show that nitrile ν(C≡N) vibrationsmore » respond to the degree of electron localization in nitrile-substituted organic anions by utilizing time-resolved infrared (TRIR) detection combined with pulse radiolysis. Measurements of a series of aryl nitrile anions allow us to construct a semi-empirical calibration curve between the changes in the ν(C≡N) IR shifts and the changes in the electronic charges from the neutral to the anion states in the nitriles; more electron localization in the nitrile anion results in larger IR shifts. Furthermore, the IR linewidth in anions can report a structural change accompanying changes in the electronic density distribution. Probing the shift of the nitrile ν(C≡N) IR vibrational bands enables us to determine how the electron is localized in anions of nitrile-functionalized oligofluorenes, considered as organic mixed-valence compounds. We estimate the diabatic electron transfer distance, electronic coupling strengths, and energy barriers in these organic mixed-valence compounds. The analysis reveals a dynamic picture, showing that the electron is moving back and forth within the oligomers with a small activation energy of ≤ kBT, likely controlled by the movement of dihedral angles between monomer units. Thus, implications for the electron transport capability

  14. Protein localization in electron micrographs using fluorescence nanoscopy

    PubMed Central

    Watanabe, Shigeki; Punge, Annedore; Hollopeter, Gunther; Willig, Katrin I.; Hobson, Robert John; Davis, M. Wayne; Hell, Stefan W.; Jorgensen, Erik M.

    2010-01-01

    A complete portrait of a cell requires a detailed description of its molecular topography: proteins must be linked to particular organelles. Immuno-electron microscopy can reveal locations of proteins with nanometer resolution but is limited by the quality of fixation, the paucity of antibodies, and the inaccessibility of the antigens. Here, we describe correlative fluorescence electron microscopy for the nanoscopic localization of proteins in electron micrographs. Proteins tagged with Citrine or tdEos were expressed in Caenorhabditis elegans, fixed and embedded. Tagged proteins were imaged from ultrathin sections using stimulated emission depletion microscopy (STED) or photoactivated localization microscopy (PALM). Fluorescence was correlated with organelles imaged in electron micrographs from the same sections. These methods were used to successfully localize histones, a mitochondrial protein, and a presynaptic dense projection protein in electron micrographs. PMID:21102453

  15. Think Locally: A Prudent Approach to Electronic Resource Management Systems

    ERIC Educational Resources Information Center

    Gustafson-Sundell, Nat

    2011-01-01

    A few articles have drawn some amount of attention specifically to the local causes of the success or failure of electronic resource management system (ERMS) implementations. In fact, it seems clear that local conditions will largely determine whether any given ERMS implementation will succeed or fail. This statement might seem obvious, but the…

  16. Localized electron heating by strong guide-field magnetic reconnection

    NASA Astrophysics Data System (ADS)

    Guo, Xuehan; Inomoto, Michiaki; Sugawara, Takumichi; Yamasaki, Kotaro; Ushiki, Tomohiko; Ono, Yasushi

    2015-10-01

    Localized electron heating of magnetic reconnection was studied under strong guide-field using two merging spherical tokamak plasmas in the University of Tokyo Spherical Tokamak experiment. Our new slide-type two-dimensional Thomson scattering system is documented for the first time the electron heating localized around the X-point. Shape of the high electron temperature area does not agree with that of energy dissipation term Et.jt . If we include a guide-field effect term Bt/(Bp+αBt) for Et.jt , the energy dissipation area becomes localized around the X-point, suggesting that the electrons are accelerated by the reconnection electric field parallel to the magnetic field and thermalized around the X-point.

  17. Local representation of the electronic dielectric response function

    DOE PAGESBeta

    Lu, Deyu; Ge, Xiaochuan

    2015-12-11

    We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each occupied Wannier orbital using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as “bond polarizability,” on Wannier centers. We show that the locality of the bare response function is determined by the locality of three quantities: Wannier functions of the occupied manifold, the density matrix, and the Hamiltonian matrix. Furthermore, in systems with a gap, the bare dielectric response is exponentially localized,more » which supports the physical picture of the dielectric response function as a collection of interacting local responses that can be captured by a tight-binding model.« less

  18. Local representation of the electronic dielectric response function

    SciTech Connect

    Lu, Deyu; Ge, Xiaochuan

    2015-12-11

    We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each occupied Wannier orbital using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as “bond polarizability,” on Wannier centers. We show that the locality of the bare response function is determined by the locality of three quantities: Wannier functions of the occupied manifold, the density matrix, and the Hamiltonian matrix. Furthermore, in systems with a gap, the bare dielectric response is exponentially localized, which supports the physical picture of the dielectric response function as a collection of interacting local responses that can be captured by a tight-binding model.

  19. Studying localized corrosion using liquid cell transmission electron microscopy

    SciTech Connect

    Chee, See Wee; Pratt, Sarah H.; Hattar, Khalid; Duquette, David; Ross, Frances M.; Hull, Robert

    2014-11-07

    Using liquid cell transmission electron microscopy (LCTEM), localized corrosion of Cu and Al thin films immersed in aqueous NaCl solutions was studied. We demonstrate that potentiostatic control can be used to initiate pitting and that local compositional changes, due to focused ion beam implantation of Au+ ions, can modify the corrosion susceptibility of Al films. Likewise, a discussion on strategies to control the onset of pitting is also presented.

  20. Studying localized corrosion using liquid cell transmission electron microscopy

    DOE PAGESBeta

    Chee, See Wee; Pratt, Sarah H.; Hattar, Khalid; Duquette, David; Ross, Frances M.; Hull, Robert

    2014-11-07

    Using liquid cell transmission electron microscopy (LCTEM), localized corrosion of Cu and Al thin films immersed in aqueous NaCl solutions was studied. We demonstrate that potentiostatic control can be used to initiate pitting and that local compositional changes, due to focused ion beam implantation of Au+ ions, can modify the corrosion susceptibility of Al films. Likewise, a discussion on strategies to control the onset of pitting is also presented.

  1. 5f{sup N} configurations and x-ray spectra of actinides

    SciTech Connect

    Kulagin, N.A.

    1995-04-01

    The electronic structure of 5f{sup N} configurations and the characteristic X-ray radiation energies for an entire actinium series are calculated using the Hartree-Fock-Pauli approximation, and the variations obtained are analyzed. The electrostatic and magnetic parameters of these ions, as well as energies of their K and L lines, exhibit essentially nonlinear dependence on the nuclear charge and number of electrons. This fact evidences that simplified models of atomic structure are inapplicable to heavy ions.

  2. Electronic-structure calculation for metals by local optimization

    SciTech Connect

    Woodward, C.; Min, B.I.; Benedek, R.; Garner, J.

    1989-03-15

    Recent work by Car and Parrinello has generated considerable interest in the calculation of electronic structure by nonlinear optimization. The technique introduced by these authors, dynamical simulated annealing, is designed for problems that involve energy barriers. When local optimization suffices to determine the energy minimum, more direct methods are available. In this paper we apply the algorithm suggested by Williams and Soler to calculate the electronic structure of metals, using a plane-wave expansion for the electronic orbitals and an electron-ion pseudopotential of the Kleinman-Bylander form. Radial pseudopotentials were taken from the compilation of Bachelet, Hamann, and Schlueter. Calculations are performed to optimize the electronic structure (i) with fixed atomic configuration, or (ii) with the atomic volume being optimized simultaneously. It is found that the dual optimization (ii) converges in essentially the same number of steps as the static lattice optimization (i). Numerical results are presented for Li, K, Al, and simple-cubic P.

  3. Localized Electron Heating by Strong Guide-Field Magnetic Reconnection

    NASA Astrophysics Data System (ADS)

    Guo, Xuehan; Sugawara, Takumichi; Inomoto, Michiaki; Yamasaki, Kotaro; Ono, Yasushi; UTST Team

    2015-11-01

    Localized electron heating of magnetic reconnection was studied under strong guide-field (typically Bt 15Bp) using two merging spherical tokamak plasmas in Univ. Tokyo Spherical Tokamak (UTST) experiment. Our new slide-type two-dimensional Thomson scattering system documented for the first time the electron heating localized around the X-point. The region of high electron temperature, which is perpendicular to the magnetic field, was found to have a round shape with radius of 2 [cm]. Also, it was localized around the X-point and does not agree with that of energy dissipation term Et .jt . When we include a guide-field effect term Bt / (Bp + αBt) for Et .jt where α =√{ (vin2 +vout2) /v∥2 } , the energy dissipation area becomes localized around the X-point, suggesting that the electrons are accelerated by the reconnection electric field parallel to the magnetic field and thermalized around the X-point. This work was supported by JSPS A3 Foresight Program ``Innovative Tokamak Plasma Startup and Current Drive in Spherical Torus,'' a Grant-in-Aid from the Japan Society for the Promotion of Science (JSPS) Fellows 15J03758.

  4. Correlation of Local Structure and Electronic Properties of Glass Materials

    NASA Astrophysics Data System (ADS)

    Lordi, Vincenzo; Adelstein, Nicole

    2015-03-01

    Wide band gap glasses such as silica and its derivatives are typically considered insulators. However, electronic transport in glasses can be important for certain applications, such as when used as the host material for a scintillator radiation detector. Here we explore the relationship between local structure in glass materials and the corresponding electronic properties of carrier transport and charge trapping. We present a novel analysis that decomposes the distribution of localized band tail states in terms of specific local structural features in the glass. Comparison of the structure-related transport properties of different glass compositions is given, using silica and sodium silicate as prototypes. Prepared by LLNL under Contract DE-AC52-07NA27344.

  5. Localized Electron States Near a Metal-SemiconductorNanocontact

    SciTech Connect

    Demchenko, Denis O.; Wang, Lin-Wang

    2007-04-25

    The electronic structure of nanowires in contact withmetallic electrodes of experimentally relevant sizes is calculated byincorporating the electrostatic polarization potential into the atomisticsingle particle Schrodinger equation. We show that the presence of anelectrode produces localized electron/hole states near the electrode, aphenomenon only exhibited in nanostructures and overlooked in the past.This phenomenon will have profound implications on electron transport insuch nanosystems. We calculate several electrode/nanowire geometries,with varying contact depths and nanowire radii. We demonstrate the changein the band gap of up to 0.5 eV in 3 nm diameter CdSe nanowires andcalculate the magnitude of the applied electric field necessary toovercome the localization.

  6. Local Acceleration of Radiation Belt Electrons: Where? When? and How?

    NASA Astrophysics Data System (ADS)

    Reeves, G. D.; Henderson, M. G.; Morley, S.; Larsen, B.; Friedel, R. H.; Claudepierre, S. G.; Fennell, J. F.; Blake, J. B.; Boyd, A. J.; Spence, H.; Kanekal, S. G.; Baker, D. N.; Skoug, R. M.; Funsten, H. O.

    2013-12-01

    Two broad classes of processes are capable of accelerating radiation belt electrons to ultra-relativistic energies: radial acceleration by inward diffusion from a high-altitude source population and local acceleration of an in situ source population by wave-particle interactions. Recently the Van Allen Probes mission provided unambiguous observations of local acceleration for one of the first radiation belt enhancement events of the mission on October 8-9, 2012 [Reeves et al., 2013]. Now, with over a year of Van Allen Probes observations, it is possible to conduct a larger survey of radiation belt enhancement events. Level 4 phase space densities recently been made available by the RBSP-ECT science operations center using data from the Magnetic Electron Ion Spectrometer (MagEIS) [Blake et al., 2013] and Van Allen Probes magnetic ephemeris files [Henderson et al., 2013]. In this presentation we survey the radial profiles of phase space density as a function of the magnetic invariants (mu, K, and L*) for characteristic signatures of local acceleration through wave particle interactions. We examine how many radiation belt enhancement events show signatures of local acceleration and determine where the peak acceleration occurred. We compare the observations with the expectations from theories of local acceleration in order to better understand the generation mechanisms and the relative roles of local acceleration and radial diffusion in controlling radiation belt dynamics.

  7. Radially Localized Measurements of Superthermal Electrons Using Obilique Ece

    NASA Astrophysics Data System (ADS)

    Preische, Sherrie Anne

    1995-01-01

    In the effort to design a tokamak which will make a more compact and economically attractive fusion energy reactor, tokamak regimes are envisioned in which radial profiles of the density, temperature, and current are controlled. Lower Hybrid Current Drive is one of the most flexible and proven means of controlling the plasma current profile. In order to develop a better understanding of how, to what extent, and under what conditions LHCD can be used to tailor the current profile, the radial profile and velocity distribution of the fast current-carrying electrons and their time evolution must be known. Spacially localized information about the fast electron distribution function is difficult to obtain. The electron calcitrant resonance, through its sensitivity to the magnetic field as well as to the frequency and angle of observation, provides a means of probing the fast electron distribution function in detail. A new and unique diagnostic has been developed, installed, and operated on the PBX -M tokamak to measure the Electron Cyclotron Emission from these fast electrons. An oblique horizontal view of upshifted cyclotron emission in the midplane gives radial as well as velocity space information about the fast electrons by utilizing the sensitivity of the electron cyclotron resonance. Emission in extraordinary (X)-mode at frequencies refracted by the right-hand cutoff is radially localized. An experiment has been performed in which quasi-X mode emission in the range 60-90 GHz is observed through a focusing gaussian lens antenna at a 57^ circ angle to the toroidal magnetic field. Using the sensitivity of the resonance condition to small changes in frequency and field, radially localized moments. E_ parallel, T_ |, n_{sth}, of the fast electron distribution function are found by a Bayesian analysis method. The evolution of the current profile obtained from these measurements is examined in detail. After the LHCD is turned off, the dynamics are found to be

  8. Analysis Of The Tank 5F Final Characterization Samples-2011

    SciTech Connect

    Oji, L. N.; Diprete, D.; Coleman, C. J.; Hay, M. S.

    2012-09-27

    The Savannah River National Laboratory (SRNL) was requested by SRR to provide sample preparation and analysis of the Tank 5F final characterization samples to determine the residual tank inventory prior to grouting. Two types of samples were collected and delivered to SRNL: floor samples across the tank and subsurface samples from mounds near risers 1 and 5 of Tank 5F. These samples were taken from Tank 5F between January and March 2011. These samples from individual locations in the tank (nine floor samples and six mound Tank 5F samples) were each homogenized and combined in a given proportion into 3 distinct composite samples to mimic the average composition in the entire tank. These Tank 5F composite samples were analyzed for radiological, chemical and elemental components. Additional measurements performed on the Tank 5F composite samples include bulk density and water leaching of the solids to account for water soluble species. With analyses for certain challenging radionuclides as the exception, all composite Tank 5F samples were analyzed and reported in triplicate. The target detection limits for isotopes analyzed were based on customer desired detection limits as specified in the technical task request documents. SRNL developed new methodologies to meet these target detection limits and provide data for the extensive suite of components. While many of the target detection limits were met for the species characterized for Tank 5F, as specified in the technical task request, some were not met. In a few cases, the relatively high levels of radioactive species of the same element or a chemically similar element precluded the ability to measure some isotopes to low levels. The Technical Task Request allows that while the analyses of these isotopes is needed, meeting the detection limits for these isotopes is a lower priority than meeting detection limits for the other specified isotopes. The isotopes whose detection limits were not met in all cases included the

  9. ANALYSIS OF THE TANK 5F FINAL CHARACTERIZATION SAMPLES-2011

    SciTech Connect

    Oji, L.; Diprete, D.; Coleman, C.; Hay, M.

    2012-08-03

    The Savannah River National Laboratory (SRNL) was requested by SRR to provide sample preparation and analysis of the Tank 5F final characterization samples to determine the residual tank inventory prior to grouting. Two types of samples were collected and delivered to SRNL: floor samples across the tank and subsurface samples from mounds near risers 1 and 5 of Tank 5F. These samples were taken from Tank 5F between January and March 2011. These samples from individual locations in the tank (nine floor samples and six mound Tank 5F samples) were each homogenized and combined in a given proportion into 3 distinct composite samples to mimic the average composition in the entire tank. These Tank 5F composite samples were analyzed for radiological, chemical and elemental components. Additional measurements performed on the Tank 5F composite samples include bulk density and water leaching of the solids to account for water soluble species. With analyses for certain challenging radionuclides as the exception, all composite Tank 5F samples were analyzed and reported in triplicate. The target detection limits for isotopes analyzed were based on customer desired detection limits as specified in the technical task request documents. SRNL developed new methodologies to meet these target detection limits and provide data for the extensive suite of components. While many of the target detection limits were met for the species characterized for Tank 5F, as specified in the technical task request, some were not met. In a few cases, the relatively high levels of radioactive species of the same element or a chemically similar element precluded the ability to measure some isotopes to low levels. The Technical Task Request allows that while the analyses of these isotopes is needed, meeting the detection limits for these isotopes is a lower priority than meeting detection limits for the other specified isotopes. The isotopes whose detection limits were not met in all cases included the

  10. ANALYSIS OF THE TANK 5F FINAL CHARATERIZATION SAMPLES-2011

    SciTech Connect

    Oji, L.; Diprete, D.; Coleman, C.; Hay, M.

    2012-01-20

    The Savannah River National Laboratory (SRNL) was requested by SRR to provide sample preparation and analysis of the Tank 5F final characterization samples to determine the residual tank inventory prior to grouting. Two types of samples were collected and delivered to SRNL: floor samples across the tank and subsurface samples from mounds near risers 1 and 5 of Tank 5F. These samples were taken from Tank 5F between January and March 2011. These samples from individual locations in the tank (nine floor samples and six mound Tank 5F samples) were each homogenized and combined in a given proportion into 3 distinct composite samples to mimic the average composition in the entire tank. These Tank 5F composite samples were analyzed for radiological, chemical and elemental components. Additional measurements performed on the Tank 5F composite samples include bulk density and water leaching of the solids to account for water soluble species. With analyses for certain challenging radionuclides as the exception, all composite Tank 5F samples were analyzed and reported in triplicate. The target detection limits for isotopes analyzed were based on customer desired detection limits as specified in the technical task request documents. SRNL developed new methodologies to meet these target detection limits and provide data for the extensive suite of components. While many of the target detection limits were met for the species characterized for Tank 5F, as specified in the technical task request, some were not met. In a few cases, the relatively high levels of radioactive species of the same element or a chemically similar element precluded the ability to measure some isotopes to low levels. The Technical Task Request allows that while the analyses of these isotopes is needed, meeting the detection limits for these isotopes is a lower priority than meeting detection limits for the other specified isotopes. The isotopes whose detection limits were not met in all cases included the

  11. DNA Electronic Fingerprints by Local Spectroscopy on Graphene

    NASA Astrophysics Data System (ADS)

    Balatsky, Alexander

    2013-03-01

    Working and scalable alternatives to the conventional chemical methods of DNA sequencing that are based on electronic/ionic signatures would revolutionize the field of sequencing. The approach of a single molecule imaging and spectroscopy with unprecedented resolution, achieved by Scanning Tunneling Spectroscopy (STS) and nanopore electronics could enable this revolution. We use the data from our group and others in applying this local scanning tunneling microscopy and illustrate possibilities of electronic sequencing of freeze dried deposits on graphene. We will present two types of calculated fingerprints: first in Local Density of States (LDOS) of DNA nucleotide bases (A,C,G,T) deposited on graphene. Significant base-dependent features in the LDOS in an energy range within few eV of the Fermi level were found in our calculations. These features can serve as electronic fingerprints for the identification of individual bases in STS. In the second approach we present calculated base dependent electronic transverse conductance as DNA translocates through the graphene nanopore. Thus we argue that the fingerprints of DNA-graphene hybrid structures may provide an alternative route to DNA sequencing using STS. Work supported by US DOE, NORDITA.

  12. Nano-fEM: Protein Localization Using Photo-activated Localization Microscopy and Electron Microscopy

    PubMed Central

    Watanabe, Shigeki; Richards, Jackson; Hollopeter, Gunther; Hobson, Robert J.; Davis, Wayne M.; Jorgensen, Erik M.

    2012-01-01

    Mapping the distribution of proteins is essential for understanding the function of proteins in a cell. Fluorescence microscopy is extensively used for protein localization, but subcellular context is often absent in fluorescence images. Immuno-electron microscopy, on the other hand, can localize proteins, but the technique is limited by a lack of compatible antibodies, poor preservation of morphology and because most antigens are not exposed to the specimen surface. Correlative approaches can acquire the fluorescence image from a whole cell first, either from immuno-fluorescence or genetically tagged proteins. The sample is then fixed and embedded for electron microscopy, and the images are correlated 1-3. However, the low-resolution fluorescence image and the lack of fiducial markers preclude the precise localization of proteins. Alternatively, fluorescence imaging can be done after preserving the specimen in plastic. In this approach, the block is sectioned, and fluorescence images and electron micrographs of the same section are correlated 4-7. However, the diffraction limit of light in the correlated image obscures the locations of individual molecules, and the fluorescence often extends beyond the boundary of the cell. Nano-resolution fluorescence electron microscopy (nano-fEM) is designed to localize proteins at nano-scale by imaging the same sections using photo-activated localization microscopy (PALM) and electron microscopy. PALM overcomes the diffraction limit by imaging individual fluorescent proteins and subsequently mapping the centroid of each fluorescent spot 8-10. We outline the nano-fEM technique in five steps. First, the sample is fixed and embedded using conditions that preserve the fluorescence of tagged proteins. Second, the resin blocks are sectioned into ultrathin segments (70-80 nm) that are mounted on a cover glass. Third, fluorescence is imaged in these sections using the Zeiss PALM microscope. Fourth, electron dense structures are imaged

  13. Local spin dynamics with the electron electric dipole moment

    NASA Astrophysics Data System (ADS)

    Fukuda, Masahiro; Soga, Kota; Senami, Masato; Tachibana, Akitomo

    2016-01-01

    The local spin dynamics of the electron is studied from the viewpoint of the electric dipole moment (EDM) of the electron in the framework of the quantum field theory. The improvements of the computational accuracy of the effective electric field (Eeff) for the EDM and the understanding of spin precession are important for the experimental determination of the upper bound of the EDM. Calculations of Eeff in YbF (2Σ1 /2 ), BaF (2Σ1 /2 ), ThO (3Δ1 ), and HF+ (2Π1 /2 ) are performed on the basis of the restricted active space configuration interaction approach by using the four-component relativistic electronic structure calculation. The spin precession is also discussed from the viewpoint of local spin torque dynamics. We show that a contribution to the torque density for the spin is brought into by the EDM. Distributions of the local spin angular momentum density and torque densities induced by external fields in the above molecules are calculated and a property related with large Eeff is discussed.

  14. A Mapping of the Electron Localization Function for Earth Materials

    SciTech Connect

    Gibbs, Gerald V.; Cox, David F.; Ross, Nancy; Crawford, T Daniel; Burt, Jason; Rosso, Kevin M.

    2005-06-01

    The electron localization function, ELF, generated for a number of geometry-optimized earth materials, provides a graphical representation of the spatial localization of the probability electron density distribution as embodied in domains ascribed to localized bond and lone pair electrons. The lone pair domains, displayed by the silica polymorphs quartz, coesite and cristobalite, are typically banana-shaped and oriented perpendicular to the plane of the SiOSi angle at ~0.60 Å from the O atom on the reflex side of the angle. With decreasing angle, the domains increase in magnitude, indicating an increase in the nucleophilic character of the O atom, rendering it more susceptible to potential electrophilic attack. The Laplacian isosurface maps of the experimental and theoretical electron density distribution for coesite substantiates the increase in the size of the domain with decreasing angle. Bond pair domains are displayed along each of the SiO bond vectors as discrete concave hemispherically-shaped domains at ~0.70 Å from the O atom. For more closed-shell ionic bonded interactions, the bond and lone pair domains are often coalesced, resulting in concave hemispherical toroidal-shaped domains with local maxima centered along the bond vectors. As the shared covalent character of the bonded interactions increases, the bond and lone pair domains are better developed as discrete domains. ELF isosurface maps generated for the earth materials tremolite, diopside, talc and dickite display banana-shaped lone pair domains associated with the bridging O atoms of SiOSi angles and concave hemispherical toroidal bond pair domains associated with the nonbridging ones. The lone pair domains in dickite and talc provide a basis for understanding the bonded interactions between the adjacent neutral layers. Maps were also generated for beryl, cordierite, quartz, low albite, forsterite, wadeite, åkermanite, pectolite, periclase, hurlbutite, thortveitite and vanthoffite. Strategies

  15. Thermodynamic Properties of 4f- and 5f-SHELL Metals at Finite Temperatures:

    NASA Astrophysics Data System (ADS)

    Bhatt, N. K.; Vyas, P. R.; Jani, A. R.; Gohel, V. B.

    The thermodynamic properties of 4f- and 5f-shell metals have been studied at high temperatures using mean-field potential approach. The MFP seen by the lattice ion is constructed in terms of the total energy-volume relation using local pseudopotentials due to Pandya et al. [Physica B 307, 138 (2001)]. We have calculated static compression, shock-wave compression, volume thermal expansion, isothermal and adiabatic bulk moduli (BT and BS), specific heats (CV and CP), thermodynamic Grüneisen parameter (γth), anharmonic contribution to the specific heat and temperature along shock Hugoniot for 4f (γ-Ce)- and 5f (fcc-Th)-shell metals. The results are well compared with the other theoretical and experimental findings, which ensure the use of pseudopotentials for studying thermodynamic properties at higher temperatures in case of lanthanides and actinides.

  16. Electron Spin Resonance Imaging Utilizing Localized Microwave Magnetic Field

    NASA Astrophysics Data System (ADS)

    Furusawa, Masahiro; Ikeya, Motoji

    1990-02-01

    A method for two-dimensional electron spin resonance (ESR) imaging utilizing a localized microwave field is presented with an application of the image processing technique. Microwaves are localized at the surface of a sample by placing a sample in contact with a pinholed cavity wall. A two-dimensional ESR image can be obtained by scanning the sample in contact with the cavity. Some ESR images which correspond to distribution of natural radiation damages and paramagnetic impurities in carbonate fossils of a crinoid and an ammonite are presented as applications in earth science. Resolution of a raw ESR image is restricted by the diameter of the hole (1 mm). Higher resolution of 0.2 mm is obtained by using a deconvolution algorithm and instrument function for the hole. Restored images of a test sample of DPPH and of a fossil crinoid are presented.

  17. Local charge measurement using off-axis electron holography

    NASA Astrophysics Data System (ADS)

    Beleggia, M.; Gontard, L. C.; Dunin-Borkowski, R. E.

    2016-07-01

    A model-independent approach based on Gauss’ theorem for measuring the local charge in a specimen from an electron-optical phase image recorded using off-axis electron holography was recently proposed. Here, we show that such a charge measurement is reliable when it is applied to determine the total charge enclosed within an object. However, the situation is more complicated for a partial charge measurement when the integration domain encloses only part of the object. We analyze in detail the effects on charge measurement of the mean inner potential of the object, of the presence of induced charges on nearby supports/electrodes and of noise. We perform calculations for spherical particles and highlight the differences when dealing with other object shapes. Our analysis is tested using numerical simulations and applied to the interpretation of an experimental dataset recorded from a sapphire particle.

  18. Electronic properties of polycrystalline graphene under large local strain

    SciTech Connect

    He, Xin; Tang, Ning E-mail: geweikun@mail.tsinghua.edu.cn Duan, Junxi; Mei, Fuhong; Meng, Hu; Lu, Fangchao; Xu, Fujun; Yang, Xuelin; Gao, Li; Wang, Xinqiang; Shen, Bo E-mail: geweikun@mail.tsinghua.edu.cn; Ge, Weikun E-mail: geweikun@mail.tsinghua.edu.cn

    2014-06-16

    To explore the transport properties of polycrystalline graphene under large tensile strain, a strain device has been fabricated using piezocrystal to load local strain onto graphene, up to 22.5%. Ionic liquid gate whose capability of tuning carrier density being much higher than that of a solid gate is used to survey the transfer characteristics of the deformed graphene. The conductance of the Dirac point and field effect mobility of electrons and holes is found to decrease with increasing strain, which is attributed to the scattering of the graphene grain boundaries, the strain induced change of band structure, and defects. However, the transport gap is still not opened. Our study is helpful to evaluate the application of graphene in stretchable electronics.

  19. Inelastic electron tunneling spectroscopy of local "spin accumulation" devices

    NASA Astrophysics Data System (ADS)

    Tinkey, Holly N.; Li, Pengke; Appelbaum, Ian

    2014-06-01

    We investigate the origin of purported "spin accumulation" signals observed in local "three-terminal" (3T) measurements of ferromagnet/insulator/n-Si tunnel junctions using inelastic electron tunneling spectroscopy (IETS). Voltage bias and magnetic field dependences of the IET spectra were found to account for the dominant contribution to 3T magnetoresistance, thus indicating that it arises from inelastic tunneling through impurities and defects at junction interfaces and within the barrier, rather than from spin accumulation due to pure elastic tunneling into bulk Si as has been previously assumed.

  20. Dynamical localization of electrons in an aperiodic superlattice

    SciTech Connect

    Luban, M.; Luscombe, J.H.

    1998-04-01

    We derive the analytical form of the time-dependent wave function for a single-band tight-binding model of independent conduction electrons within an aperiodic semiconductor superlattice, created by modifications in the composition of a single layer of an otherwise periodic superlattice. While the wave function for long times is known to feature both diffusive and localized behavior, the latter originating in the superlattice aperiodicity, we provide quantitative results for these features for all values of the time. {copyright} {ital 1998} {ital The American Physical Society}

  1. Local atomic order, electronic structure and electron transport properties of Cu-Zr metallic glasses

    SciTech Connect

    Antonowicz, J. Pietnoczka, A.; Pękała, K.; Latuch, J.; Evangelakis, G. A.

    2014-05-28

    We studied atomic and electronic structures of binary Cu-Zr metallic glasses (MGs) using combined experimental and computational methods including X-ray absorption fine structure spectroscopy, electrical resistivity, thermoelectric power (TEP) measurements, molecular dynamics (MD) simulations, and ab-initio calculations. The results of MD simulations and extended X-ray absorption fine structure analysis indicate that atomic order of Cu-Zr MGs and can be described in terms of interpenetrating icosahedral-like clusters involving five-fold symmetry. MD configurations were used as an input for calculations of theoretical electronic density of states (DOS) functions which exhibits good agreement with the experimental X-ray absorption near-edge spectra. We found no indication of minimum of DOS at Fermi energy predicted by Mott's nearly free electron (NFE) model for glass-forming alloys. The theoretical DOS was subsequently used to test Mott's model describing the temperature variation of electrical resistivity and thermoelectric power of transition metal-based MGs. We demonstrate that the measured temperature variations of electrical resistivity and TEP remain in a contradiction with this model. On the other hand, the experimental temperature dependence of electrical resistivity can be explained by incipient localization of conduction electrons. It is shown that weak localization model works up to relatively high temperatures when localization is destroyed by phonons. Our results indicate that electron transport properties of Cu-Zr MGs are dominated by localization effects rather than by electronic structure. We suggest that NFE model fails to explain a relatively high glass-forming ability of binary Cu-Zr alloys.

  2. Local atomic order, electronic structure and electron transport properties of Cu-Zr metallic glasses

    NASA Astrophysics Data System (ADS)

    Antonowicz, J.; Pietnoczka, A.; Pekała, K.; Latuch, J.; Evangelakis, G. A.

    2014-05-01

    We studied atomic and electronic structures of binary Cu-Zr metallic glasses (MGs) using combined experimental and computational methods including X-ray absorption fine structure spectroscopy, electrical resistivity, thermoelectric power (TEP) measurements, molecular dynamics (MD) simulations, and ab-initio calculations. The results of MD simulations and extended X-ray absorption fine structure analysis indicate that atomic order of Cu-Zr MGs and can be described in terms of interpenetrating icosahedral-like clusters involving five-fold symmetry. MD configurations were used as an input for calculations of theoretical electronic density of states (DOS) functions which exhibits good agreement with the experimental X-ray absorption near-edge spectra. We found no indication of minimum of DOS at Fermi energy predicted by Mott's nearly free electron (NFE) model for glass-forming alloys. The theoretical DOS was subsequently used to test Mott's model describing the temperature variation of electrical resistivity and thermoelectric power of transition metal-based MGs. We demonstrate that the measured temperature variations of electrical resistivity and TEP remain in a contradiction with this model. On the other hand, the experimental temperature dependence of electrical resistivity can be explained by incipient localization of conduction electrons. It is shown that weak localization model works up to relatively high temperatures when localization is destroyed by phonons. Our results indicate that electron transport properties of Cu-Zr MGs are dominated by localization effects rather than by electronic structure. We suggest that NFE model fails to explain a relatively high glass-forming ability of binary Cu-Zr alloys.

  3. Creating and Probing Graphene Electron Optics with Local Scanning Probes

    NASA Astrophysics Data System (ADS)

    Stroscio, Joseph

    Ballistic propagation and the light-like dispersion of graphene charge carriers make graphene an attractive platform for optics-inspired graphene electronics where gate tunable potentials can control electron refraction and transmission. In analogy to optical wave propagation in lenses, mirrors and metamaterials, gate potentials can be used to create a negative index of refraction for Veselago lensing and Fabry-Pérot interferometers. In circular geometries, gate potentials can induce whispering gallery modes (WGM), similar to optical and acoustic whispering galleries albeit on a much smaller length scale. Klein scattering of Dirac carriers plays a central role in determining the coherent propagation of electron waves in these resonators. In this talk, I examine the probing of electron resonators in graphene confined by linear and circular gate potentials with the scanning tunneling microscope (STM). The tip in the STM tunnel junction serves both as a tunable local gate potential, and as a probe of the graphene states through tunneling spectroscopy. A combination of a back gate potential, Vg, and tip potential, Vb, creates and controls a circular pn junction that confines the WGM graphene states. The resonances are observed in two separate channels in the tunneling spectroscopy experiment: first, by directly tunneling into the state at the bias energy eVb, and, second, by tunneling from the resonance at the Fermi level as the state is gated by the tip potential. The second channel produces a fan-like set of WGM peaks, reminiscent of the fringes seen in planar geometries by transport measurements. The WGM resonances split in a small applied magnetic field, with a large energy splitting approaching the WGM spacing at 0.5 T. These results agree well with recent theory on Klein scattering in graphene electron resonators. This work is done in collaboration with Y. Zhao, J. Wyrick, F.D. Natterer, J. F. Rodriquez-Nieva, C. Lewandoswski, K. Watanabe, T. Taniguchi, N. B

  4. Imaging Local Electronic Corrugations and Doped Regions in Graphene

    SciTech Connect

    B Schultz; C Patridge; V Lee; C Jaye; P Lysaght; C Smith; J Barnett; D Fischer; D Prendergast; S Banerjee

    2011-12-31

    Electronic structure heterogeneities are ubiquitous in two-dimensional graphene and profoundly impact the transport properties of this material. Here we show the mapping of discrete electronic domains within a single graphene sheet using scanning transmission X-ray microscopy in conjunction with ab initio density functional theory calculations. Scanning transmission X-ray microscopy imaging provides a wealth of detail regarding the extent to which the unoccupied levels of graphene are modified by corrugation, doping and adventitious impurities, as a result of synthesis and processing. Local electronic corrugations, visualized as distortions of the {pi}*cloud, have been imaged alongside inhomogeneously doped regions characterized by distinctive spectral signatures of altered unoccupied density of states. The combination of density functional theory calculations, scanning transmission X-ray microscopy imaging, and in situ near-edge X-ray absorption fine structure spectroscopy experiments also provide resolution of a longstanding debate in the literature regarding the spectral assignments of pre-edge and interlayer states.

  5. Local Electronic And Dielectric Properties at Nanosized Interfaces

    SciTech Connect

    Bonnell, Dawn A.

    2015-02-23

    Final Report to the Department of Energy for period 6/1/2000 to 11/30/2014 for Grant # DE-FG02-00ER45813-A000 to the University of Pennsylvania Local Electronic And Dielectric Properties at Nanosized Interfaces PI: Dawn Bonnell The behavior of grain boundaries and interfaces has been a focus of fundamental research for decades because variations of structure and composition at interfaces dictate mechanical, electrical, optical and dielectric properties in solids. Similarly, the consequence of atomic and electronic structures of surfaces to chemical and physical interactions are critical due to their implications to catalysis and device fabrication. Increasing fundamental understanding of surfaces and interfaces has materially advanced technologies that directly bear on energy considerations. Currently, exciting developments in materials processing are enabling creative new electrical, optical and chemical device configurations. Controlled synthesis of nanoparticles, semiconducting nanowires and nanorods, optical quantum dots, etc. along with a range of strategies for assembling and patterning nanostructures portend the viability of new devices that have the potential to significantly impact the energy landscape. As devices become smaller the impact of interfaces and surfaces grows geometrically. As with other nanoscale phenomena, small interfaces do not exhibit the same properties as do large interfaces. The size dependence of interface properties had not been explored and understanding at the most fundamental level is necessary to the advancement of nanostructured devices. An equally important factor in the behavior of interfaces in devices is the ability to examine the interfaces under realistic conditions. For example, interfaces and boundaries dictate the behavior of oxide fuel cells which operate at extremely high temperatures in dynamic high pressure chemical environments. These conditions preclude the characterization of local properties during fuel cell

  6. F-5F Shark Nose radome lightning test

    NASA Technical Reports Server (NTRS)

    Scott, G. W.

    1980-01-01

    A unique F-5F radome wtih a geometry similar to a Shark Nose profile was tested with a high voltage Marx generator, 1,200,000 volts in order to demonstrate the effectiveness of the lightning protection system with currents from 5,000 amperes or greater. An edge discontinuity configuration is a characteristic feature in the forward region of the radome and occasionally serves as an attachment point. The results of nineteen attachment tests at various aspect angles with an air gap of one meter indicated that no damage occurred to the dielectric material of the radom. The test proved the effectiveness of the lightning protection system.

  7. Local electron-electron interaction strength in ferromagnetic nickel determined by spin-polarized positron annihilation

    NASA Astrophysics Data System (ADS)

    Ceeh, Hubert; Weber, Josef Andreass; Böni, Peter; Leitner, Michael; Benea, Diana; Chioncel, Liviu; Ebert, Hubert; Minár, Jan; Vollhardt, Dieter; Hugenschmidt, Christoph

    2016-02-01

    We employ a positron annihilation technique, the spin-polarized two-dimensional angular correlation of annihilation radiation (2D-ACAR), to measure the spin-difference spectra of ferromagnetic nickel. The experimental data are compared with the theoretical results obtained within a combination of the local spin density approximation (LSDA) and the many-body dynamical mean-field theory (DMFT). We find that the self-energy defining the electronic correlations in Ni leads to anisotropic contributions to the momentum distribution. By direct comparison of the theoretical and experimental results we determine the strength of the local electronic interaction U in ferromagnetic Ni as 2.0 ± 0.1 eV.

  8. Local electron-electron interaction strength in ferromagnetic nickel determined by spin-polarized positron annihilation

    PubMed Central

    Ceeh, Hubert; Weber, Josef Andreass; Böni, Peter; Leitner, Michael; Benea, Diana; Chioncel, Liviu; Ebert, Hubert; Minár, Jan; Vollhardt, Dieter; Hugenschmidt, Christoph

    2016-01-01

    We employ a positron annihilation technique, the spin-polarized two-dimensional angular correlation of annihilation radiation (2D-ACAR), to measure the spin-difference spectra of ferromagnetic nickel. The experimental data are compared with the theoretical results obtained within a combination of the local spin density approximation (LSDA) and the many-body dynamical mean-field theory (DMFT). We find that the self-energy defining the electronic correlations in Ni leads to anisotropic contributions to the momentum distribution. By direct comparison of the theoretical and experimental results we determine the strength of the local electronic interaction U in ferromagnetic Ni as 2.0 ± 0.1 eV. PMID:26879249

  9. Local electron-electron interaction strength in ferromagnetic nickel determined by spin-polarized positron annihilation.

    PubMed

    Ceeh, Hubert; Weber, Josef Andreass; Böni, Peter; Leitner, Michael; Benea, Diana; Chioncel, Liviu; Ebert, Hubert; Minár, Jan; Vollhardt, Dieter; Hugenschmidt, Christoph

    2016-01-01

    We employ a positron annihilation technique, the spin-polarized two-dimensional angular correlation of annihilation radiation (2D-ACAR), to measure the spin-difference spectra of ferromagnetic nickel. The experimental data are compared with the theoretical results obtained within a combination of the local spin density approximation (LSDA) and the many-body dynamical mean-field theory (DMFT). We find that the self-energy defining the electronic correlations in Ni leads to anisotropic contributions to the momentum distribution. By direct comparison of the theoretical and experimental results we determine the strength of the local electronic interaction U in ferromagnetic Ni as 2.0 ± 0.1 eV. PMID:26879249

  10. Pressure-induced changes in the electronic structure of americium metal

    SciTech Connect

    Soderlind, P; Moore, K T; Landa, A; Bradley, J A

    2011-02-25

    We have conducted electronic-structure calculations for Am metal under pressure to investigate the behavior of the 5f-electron states. Density-functional theory (DFT) does not reproduce the experimental photoemission spectra for the ground-state phase where the 5f electrons are localized, but the theory is expected to be correct when 5f delocalization occurs under pressure. The DFT prediction is that peak structures of the 5f valence band will merge closer to the Fermi level during compression indicating presence of itinerant 5f electrons. Existence of such 5f bands is argued to be a prerequisite for the phase transitions, particularly to the primitive orthorhombic AmIV phase, but does not agree with modern dynamical-mean-field theory (DMFT) results. Our DFT model further suggests insignificant changes of the 5f valence under pressure in agreement with recent resonant x-ray emission spectroscopy, but in contradiction to the DMFT predictions. The influence of pressure on the 5f valency in the actinides is discussed and is shown to depend in a non-trivial fashion on 5f band position and occupation relative to the spd valence bands.

  11. Oxalate Mass Balance During Chemical Cleaning in Tank 5F

    SciTech Connect

    Poirier, M.; Fink, S.

    2011-07-08

    The Savannah River Site (SRS) is preparing Tank 5F for closure. The first step in preparing the tank for closure is mechanical sludge removal. Following mechanical sludge removal, SRS performed chemical cleaning with oxalic acid to remove the sludge heel. Personnel are currently assessing the effectiveness of the chemical cleaning to determine whether the tank is ready for closure. SRS personnel collected liquid samples during chemical cleaning and submitted them to Savannah River National Laboratory (SRNL) for analysis. Following chemical cleaning, they collected a solid sample (also known as 'process sample') and submitted it to SRNL for analysis. The authors analyzed these samples to assess the effectiveness of the chemical cleaning process. Analysis of the anions showed the measured oxalate removed from Tank 5F to be approximately 50% of the amount added in the oxalic acid. To close the oxalate mass balance, the author collected solid samples, leached them with nitric acid, and measured the concentration of cations and anions in the leachate.

  12. Electron-electron interaction, weak localization and spin valve effect in vertical-transport graphene devices

    SciTech Connect

    Long, Mingsheng; Gong, Youpin; Wei, Xiangfei; Zhu, Chao; Xu, Jianbao; Liu, Ping; Guo, Yufen; Li, Weiwei; Liu, Liwei; Liu, Guangtong

    2014-04-14

    We fabricated a vertical structure device, in which graphene is sandwiched between two asymmetric ferromagnetic electrodes. The measurements of electron and spin transport were performed across the combined channels containing the vertical and horizontal components. The presence of electron-electron interaction (EEI) was found not only at low temperatures but also at moderate temperatures up to ∼120 K, and EEI dominates over weak localization (WL) with and without applying magnetic fields perpendicular to the sample plane. Moreover, spin valve effect was observed when magnetic filed is swept at the direction parallel to the sample surface. We attribute the EEI and WL surviving at a relatively high temperature to the effective suppress of phonon scattering in the vertical device structure. The findings open a way for studying quantum correlation at relatively high temperature.

  13. Electronic energy transfer: Localized operator partitioning of electronic energy in composite quantum systems

    NASA Astrophysics Data System (ADS)

    Khan, Yaser; Brumer, Paul

    2012-11-01

    A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of electronic energy transfer in arbitrarily coupled quantum systems. In particular, the decomposition scheme can be applied to molecular components that are strongly interacting (with significant orbital overlap) as well as to isolated fragments. The result defines a consistent electronic energy at all internuclear distances, including the case of separated fragments, and reduces to the well-known Förster and Dexter results in their respective limits. Numerical calculations of coherent energy and charge transfer dynamics in simple model systems are presented and the effect of collisionally induced decoherence is examined.

  14. Probing the population of the spin-orbit split levels in the actinide 5f states

    SciTech Connect

    Moore, K; der Laan, G v; Tobin, J; Chung, B; Wall, M; Schwartz, A

    2004-07-14

    Spin-orbit interaction in the 5f states is believed to strongly influence exotic behaviors observed in actinides metals and compounds. Understanding these interactions and how they relate to the actinide series is of considerable importance. To address this issue, the branching ratio of the white-line peaks of the N4,5 edges for the light actinide metals, {alpha}-Th, {alpha}-U, and {alpha}-Pu were recorded using electron energy-loss spectroscopy (EELS) in a transmission electron microscope (TEM) and synchrotron-radiation-based x-ray absorption spectroscopy (XAS). Using the spin-orbit sum rule and the branching ratios from both experimental spectra and many-electron atomic spectral calculations, accurate values of the spin-orbit interaction, and thus the relative occupation of the j = 5/2 and 7/2 levels, are determined for the actinide 5f states. Results show that the spin-orbit sum rule works very well with both EELS and XAS spectra, needing little or no correction. This is important, since the high spatial resolution of a TEM can be used to overcome the problems of single crystal growth often encountered with actinide metals, allowing acquisition of EELS spectra, and subsequent spin-orbit analysis, from nm-sized regions. The relative occupation numbers obtained by our method have been compared with recent theoretical results and show a good agreement in their trend.

  15. Excitation of local magnetic moments by tunneling electrons

    NASA Astrophysics Data System (ADS)

    Gauyacq, Jean-Pierre; Lorente, Nicolás; Novaes, Frederico Dutilh

    2012-05-01

    The advent of milli-kelvin scanning tunneling microscopes (STM) with inbuilt magnetic fields has opened access to the study of magnetic phenomena with atomic resolution at surfaces. In the case of single atoms adsorbed on a surface, the existence of different magnetic energy levels localized on the adsorbate is due to the breaking of the rotational invariance of the adsorbate spin by the interaction with its environment, leading to energy terms in the meV range. These structures were revealed by STM experiments in IBM Almaden in the early 2000s for atomic adsorbates on CuN surfaces. The experiments consisted in the study of the changes in conductance caused by inelastic tunneling of electrons (IETS, inelastic electron tunneling spectroscopy). Manganese and Iron adatoms were shown to have different magnetic anisotropies induced by the substrate. More experiments by other groups followed up, showing that magnetic excitations could be detected in a variety of systems: e.g. complex organic molecules showed that their magnetic anisotropy was dependent on the molecular environment, piles of magnetic molecules showed that they interact via intermolecular exchange interaction, spin waves were excited on ferromagnetic surfaces and in Mn chains, and magnetic impurities have been analyzed on semiconductors. These experiments brought up some intriguing questions: the efficiency of magnetic excitations was very high, the excitations could or could not involve spin flip of the exciting electron and singular-like behavior was sometimes found at the excitation thresholds. These facts called for extended theoretical analysis; perturbation theories, sudden-approximation approaches and a strong coupling scheme successfully explained most of the magnetic inelastic processes. In addition, many-body approaches were also used to decipher the interplay between inelastic processes and the Kondo effect. Spin torque transfer has been shown to be effective in changing spin orientations of an

  16. ANALYSIS OF SAMPLES FROM TANK 5F CHEMICAL CLEANING

    SciTech Connect

    Poirier, M.; Fink, S.

    2011-03-07

    The Savannah River Site (SRS) is preparing Tank 5F for closure. The first step in preparing the tank for closure is mechanical sludge removal. Following mechanical sludge removal, SRS performed chemical cleaning with oxalic acid to remove the sludge heel. Personnel are currently assessing the effectiveness of the chemical cleaning. SRS personnel collected liquid samples during chemical cleaning and submitted them to Savannah River National Laboratory (SRNL) for analysis. Following chemical cleaning, they collected a solid sample (also known as 'process sample') and submitted it to SRNL for analysis. The authors analyzed these samples to assess the effectiveness of the chemical cleaning process. The conclusions from this work are: (1) With the exception of iron, the dissolution of sludge components from Tank 5F agreed with results from the actual waste demonstration performed in 2007. The fraction of iron removed from Tank 5F by chemical cleaning was significantly less than the fraction removed in the SRNL demonstrations. The likely cause of this difference is the high pH following the first oxalic acid strike. (2) Most of the sludge mass remaining in the tank is iron and nickel. (3) The remaining sludge contains approximately 26 kg of barium, 37 kg of chromium, and 37 kg of mercury. (4) Most of the radioactivity remaining in the residual material is beta emitters and {sup 90}Sr. (5) The chemical cleaning removed more than {approx} 90% of the uranium isotopes and {sup 137}Cs. (6) The chemical cleaning removed {approx} 70% of the neptunium, {approx} 83% of the {sup 90}Sr, and {approx} 21% of the {sup 60}Co. (7) The chemical cleaning removed less than 10% of the plutonium, americium, and curium isotopes. (8) The chemical cleaning removed more than 90% of the aluminium, calcium, and sodium from the tank. (9) The cleaning operations removed 61% of lithium, 88% of non-radioactive strontium, and 65% of zirconium. The {sup 90}Sr and non-radioactive strontium were measured

  17. Multiconfigurational nature of 5f orbitals in uranium and plutonium and their intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Booth, Corwin

    2013-03-01

    The structural, electronic, and magnetic properties of U and Pu elements and intermetallics remain poorly understood despite decades of effort, and currently represent an important scientific frontier toward understanding matter. The last decade has seen great progress both due to the discovery of superconductivity in PuCoGa5 and advances in theory that finally can explain fundamental ground state properties in elemental plutonium, such as the phonon dispersion curve, the non-magnetic ground state, and the volume difference between the α and δ phases. A new feature of the recent calculations is the presence not only of intermediate valence of the Pu 5f electrons, but of multiconfigurational ground states, where the different properties of the α and δ phases are primarily governed by the different relative weights of the 5f4, 5f5, and 5f6 electronic configurations. The usual method for measuring multiconfigurational states in the lanthanides is to measure the lanthanide LIII-edge x-ray absorption near-edge structure (XANES), a method that is severely limited for the actinides because the spectroscopic features are not well enough separated. Advances in resonant x-ray emission spectroscopy (RXES) have now allowed for spectra with sufficient resolution to resolve individual resonances associated with the various actinide valence states. Utilizing a new spectrometer at the Stanford Synchrotron Radiation Lightsource (SSRL), RXES data have been collected that show, for the first time, spectroscopic signatures of each of these configurations and their relative changes in various uranium and plutonium intermetallic compounds. In combination with conventional XANES spectra on related compounds, these data indicate such states may be ubiquitous in uranium and plutonium intermetallics, providing a new framework toward understanding properties ranging from heavy fermion behavior, superconductivity, and intermediate valence to mechanical and fundamental bonding behavior in

  18. Local Moments and Localized Conduction Electrons in Amorphous Gadolinium-Silicon

    NASA Astrophysics Data System (ADS)

    Zink, B. L.; Queen, D. R.; Sappey, R.; Revaz, B.; Janod, E.; Potok, R. M.; Hellman, F.

    2000-03-01

    Investigations of amorphous gadolinium-silicon have revealed many fascinating phenomena including enormous negative magnetoresistance and spin glass behavior that give insight into magnetic interactions near a Metal-Insulator transition(F. Hellman et al., PRL 77, 4652 (1996))^,(P. Xiong et al., PRB 59, R3929 (1999))^,(F. Hellman et al., submitted to PRL). The heat capacities of a-GdSi thin-films measured with our unique microcalorimeter show large magnetic contributions at temperatures below 40 K. The resulting magnetic entropy is larger than that available from Gd moments alone. We suggest that this additional entropy is provided by the interaction of localized electron spins with the Gd moments(B. L. Zink et al., PRL 83, 2266 (1999)). New heat capacity data on samples with different compositions, at temperatures below the spin glass freezing temperature and in large magnetic fields provides further insight into these dramatic phenomena and the magnetic interactions that cause them.

  19. Weak localization and electron-electron interactions in indium-doped ZnO nanowires.

    PubMed

    Thompson, Richard S; Li, Dongdong; Witte, Christopher M; Lu, Jia G

    2009-12-01

    Single crystal ZnO nanowires doped with indium are synthesized via the laser-assisted chemical vapor deposition method. The conductivity of the nanowires is measured at low temperatures in magnetic fields with directions both perpendicular and parallel to the wire axes. A quantitative fit of our data is obtained, consistent with the theory of a quasi-one-dimensional metallic system with quantum corrections due to weak localization and electron-electron interactions. The anisotropy of the magneto-conductivity agrees with theory. The two quantum corrections are of approximately equal magnitude with respective temperature dependences of T(-1/3)and T(-1/2). The alternative model of quasi-two-dimensional surface conductivity is excluded by the absence of oscillations in the magneto-conductivity in parallel magnetic fields. PMID:19831413

  20. CHARACTERIZATION AND ACTUAL WASTE TEST WITH TANK 5F SAMPLES

    SciTech Connect

    Hay, M. S.; Crapse, K. P.; Fink, S. D.; Pareizs, J. M.

    2007-08-30

    The initial phase of bulk waste removal operations was recently completed in Tank 5F. Video inspection of the tank indicates several mounds of sludge still remain in the tank. Additionally, a mound of white solids was observed under Riser 5. In support of chemical cleaning and heel removal programs, samples of the sludge and the mound of white solids were obtained from the tank for characterization and testing. A core sample of the sludge and Super Snapper sample of the white solids were characterized. A supernate dip sample from Tank 7F was also characterized. A portion of the sludge was used in two tank cleaning tests using oxalic acid at 50 C and 75 C. The filtered oxalic acid from the tank cleaning tests was subsequently neutralized by addition to a simulated Tank 7F supernate. Solids and liquid samples from the tank cleaning test and neutralization test were characterized. A separate report documents the results of the gas generation from the tank cleaning test using oxalic acid and Tank 5F sludge. The characterization results for the Tank 5F sludge sample (FTF-05-06-55) appear quite good with respect to the tight precision of the sample replicates, good results for the glass standards, and minimal contamination found in the blanks and glass standards. The aqua regia and sodium peroxide fusion data also show good agreement between the two dissolution methods. Iron dominates the sludge composition with other major contributors being uranium, manganese, nickel, sodium, aluminum, and silicon. The low sodium value for the sludge reflects the absence of supernate present in the sample due to the core sampler employed for obtaining the sample. The XRD and CSEM results for the Super Snapper salt sample (i.e., white solids) from Tank 5F (FTF-05-07-1) indicate the material contains hydrated sodium carbonate and bicarbonate salts along with some aluminum hydroxide. These compounds likely precipitated from the supernate in the tank. A solubility test showed the material

  1. Lanthanide doped Y6O5F8/YF3 microcrystals: phase-tunable synthesis and bright white upconversion photoluminescence properties.

    PubMed

    Wang, Song; Deng, Ruiping; Guo, Hailing; Song, Shuyan; Cao, Feng; Li, Xiyan; Su, Shengqun; Zhang, Hongjie

    2010-10-14

    High-quality Y(6)O(5)F(8)/YF(3) microcrystals have been synthesised by using a hydrothermal and subsequent calcination route. Upon changing the initial solution pH value, the as-prepared microcrystal can be well tuned from YF(3) octahedron microcrystals to YF(3) hollow spheres and finally to Y(6)O(5)F(8) microtubes. The as-obtained microcrystals have been characterised by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, and photoluminescence (PL) spectra. When the Y(6)O(5)F(8):Ln(3+) microtubes are excited by a 980 nm continual wave laser diode, bright red, green, and blue room temperature upconversion PL emissions have been observed. A series of white light emissions have been obtained by precisely adjusting dopants concentration in Y(6)O(5)F(8) microtubes. PMID:20714629

  2. Electronic Document Imaging and Optical Storage Systems for Local Governments: An Introduction. Local Government Records Technical Information Series. Number 21.

    ERIC Educational Resources Information Center

    Schwartz, Stanley F.

    This publication introduces electronic document imaging systems and provides guidance for local governments in New York in deciding whether such systems should be adopted for their own records and information management purposes. It advises local governments on how to develop plans for using such technology by discussing its advantages and…

  3. Negative local resistance due to viscous electron backflow in graphene

    NASA Astrophysics Data System (ADS)

    Bandurin, Denis

    Theoretical and experimental studies of systems in which particles undergo frequent mutual collisions date back to more than two centuries ago. Transport in such systems is described by hydrodynamic theory that was found very successful in explaining the response of classical liquids and gases to external fields. It has been argued for a long time that collective behavior of charge carriers in solids can be also described by hydrodynamic approach. However, there has been almost no direct evidence to hydrodynamic electron transport so far. This is because the conditions at which the hydrodynamic effects become observable are very strict: the electron-electron scattering length should provide the shortest spatial scale in the problem. First of all, this requires ultra clean systems where the scattering at impurities is diminished. Second, the electron-phonon scattering rate should be smaller than that of electron-electron scattering. Due to weak electron-phonon coupling high mobility graphene devices offer an ideal system to study electron hydrodynamics. To amplify the hydrodynamic effects we employed a special measurement geometry. The idea is that in case of hydrodynamic electron flow, vortices emerge in the spatial electric current distribution near the current injection contact. That results in a development of a negative voltage drop at the nearby contacts. We were able to detect such negative signal over the range of temperatures when the electronic system is in a hydrodynamic regime. Finally, we performed a rheological study of electron liquid in graphene. The electron viscosity was found to be an order of magnitude larger than that of honey which is in good agreement with many-body calculation.

  4. Electronic stopping power calculation method for molecular dynamics simulations using local Firsov and free electron-gas models

    NASA Astrophysics Data System (ADS)

    Peltola, J.; Nordlund, K.; Keinonen, J.

    2006-09-01

    Molecular dynamics simulations have proven to be accurate in predicting depth distributions of low-energy ions implanted in materials. Free parameters adjusted for every ion-target combination are conventionally used to obtain depth profiles in accordance with the experimental ones. We have previously developed a model for predicting depth profiles in crystalline Si without free parameters. The electronic stopping power was calculated using local total electron density. The model underestimated the stopping in the < 1 1 0 > channeling direction. We have now taken a new approach to calculate the electronic stopping power. We use the local valence (3p(2)) electron density to account for the electronic energy loss between collisions and the Firsov model to account for the electronic energy loss during collision. The lowest electron densities are adjusted with a parametrization that is same for all ions in all implanting directions to correct the problems in the < 1 1 0 > channeling direction.

  5. Electron Spectroscopy of Single Quantum Objects To Directly Correlate the Local Structure to Their Electronic Transport and Optical Properties.

    PubMed

    Senga, Ryosuke; Pichler, Thomas; Suenaga, Kazu

    2016-06-01

    Physical property of a single quantum object is governed by its precise atomic arrangement. The direct correlation of localized physical properties with the atomic structures has been therefore strongly desired but still limited in the theoretical studies. Here, we have successfully examined the localized electronic properties of individual carbon nanotubes by means of high-resolution electron energy-loss spectroscopy combined with high-resolution transmission electron microscopy. Well-separated sharp peaks at the carbon K(1s) absorption edge and in the valence-loss spectra are obtained from a single freestanding carbon nanotube with the local chiral index and unambiguously identified as the transitions between the van Hove singularities. The spectra features clearly vary upon the different areas even in the individual carbon nanotube. Variations in interband transitions, plasmonic behaviors, and unoccupied electronic structures are clearly attributed to the local irregular atomic arrangement such as topological defect and/or elastic bond stretching. PMID:27171894

  6. Local electron spectrum above 100 MeV derived from gamma-ray emissivity spectra

    NASA Technical Reports Server (NTRS)

    Strong, A. W.

    1985-01-01

    Two new determinations of the local gamma-ray emmissivity spectrum are in good accord and were used to derive constraints on the local electron spectrum. The requirement for an electron intensity above 1 GeV larger than previously believed is confirmed and no low energy upturn is then needed.

  7. Characterizing Localized Surface Plasmons Using Electron Energy-Loss Spectroscopy

    NASA Astrophysics Data System (ADS)

    Cherqui, Charles; Thakkar, Niket; Li, Guoliang; Camden, Jon P.; Masiello, David J.

    2016-05-01

    Electron energy-loss spectroscopy (EELS) offers a window to view nanoscale properties and processes. When performed in a scanning transmission electron microscope, EELS can simultaneously render images of nanoscale objects with subnanometer spatial resolution and correlate them with spectroscopic information at a spectral resolution of ˜10-100 meV. Consequently, EELS is a near-perfect tool for understanding the optical and electronic properties of individual plasmonic metal nanoparticles and few-nanoparticle assemblies, which are significant in a wide range of fields. This review presents an overview of basic plasmonics and EELS theory and highlights several recent noteworthy experiments involving the interrogation of plasmonic metal nanoparticle systems using electron beams.

  8. Multiconfigurational nature of 5f orbitals in uranium and plutonium intermetallics

    PubMed Central

    Booth, C.H.; Jiang, Yu; Wang, D.L.; Mitchell, J.N.; Tobash, P.H.; Bauer, E.D.; Wall, M.A.; Allen, P.G.; Sokaras, D.; Nordlund, D.; Weng, T.-C.; Torrez, M.A.; Sarrao, J.L.

    2012-01-01

    Uranium and plutonium’s 5f electrons are tenuously poised between strongly bonding with ligand spd-states and residing close to the nucleus. The unusual properties of these elements and their compounds (e.g., the six different allotropes of elemental plutonium) are widely believed to depend on the related attributes of f-orbital occupancy and delocalization for which a quantitative measure is lacking. By employing resonant X-ray emission spectroscopy (RXES) and X-ray absorption near-edge structure (XANES) spectroscopy and making comparisons to specific heat measurements, we demonstrate the presence of multiconfigurational f-orbital states in the actinide elements U and Pu and in a wide range of uranium and plutonium intermetallic compounds. These results provide a robust experimental basis for a new framework toward understanding the strongly-correlated behavior of actinide materials. PMID:22706643

  9. ARPES in strongly correlated 4f and 5f systems: Comparison to the Periodic Anderson Model

    SciTech Connect

    Arko, A.J.; Joyce, J.J.; Cox, L.E.

    1997-12-01

    The electronic structure of both Ce and U heavy fermions appears to consist of extremely narrow, nearly temperature independent bands (i.e., no spectral weight loss or transfer with temperature). A small dispersion of the f-bands above the Kondo temperature is easily measurable so that a Kondo resonance, as defined by NCA, is not evident. Preliminary results, however, indicate that the Periodic Anderson Model captures some of the essential physics. Angle-integrated resonant photoemission results on {delta}-Pu indicate a narrow 5f feature at E{sub F}, similar in width to f-states in Ce and U compounds, but differing in that cross-section behavior of the near-E{sub F} feature suggests substantial 6D admixture.

  10. Circularly Polarized Luminescence of Curium: A New Characterization of the 5f Actinide Complexes

    PubMed Central

    Law, Ga-Lai; Andolina, Christopher M.; Xu, Jide; Luu, Vinh; Rutkowski, Philip X.; Muller, Gilles; Shuh, David K.; Gibson, John K.; Raymond, Kenneth N.

    2012-01-01

    A key distinction between the lanthanide (4f) and actinide (5f) transition elements is the increased role of f-orbital covalent bonding in the latter. Circularly polarized luminescence (CPL) is an uncommon but powerful spectroscopy which probes the electronic structure of chiral, luminescent complexes or molecules. While there are many examples of CPL spectra for the lanthanides, this report is the first for an actinide. Two chiral, octadentate chelating ligands based on orthoamide phenol (IAM) were used to complex curium(III). While the radioactivity kept the amount of material limited to micromole amounts, the spectra of the highly luminescent complexes showed significant emission peak-shifts between the different complexes, consistent with ligand field effects previously observed in luminescence spectra. PMID:22920726

  11. 5f state interaction with inner coordination sphere ligands: einsteinium 3+ ion fluorescence in aqueous and organic phases

    SciTech Connect

    Beitz, J.V.; Wester, D.W.; Williams, C.W.

    1983-01-01

    The interaction between 5f electron states of einsteinium 3+ ion and coordinated ligands in solution has been probed using laser-induced fluorescence. Aquo einsteinium 3+ ion was observed to fluoresce from its first excited J = 5 state in a broad-band peaking at 9260 wavenumbers. The observed fluorescence lifetimes were 1.05 microseconds and 2.78 microseconds in H/sub 2/O and D/sub 2/O (99+ % D atom), respectively. The non-radiative decay rates derived from the lifetime data are compared with previously reported data for Cm, Sm, Eu, Tb, and Dy aquo 3+ ions. The 5f actinide states exhibit substantially greater non-radiative decay rates than do lanthanide 4f states of similar energy gap. This provides evidence that actinide 5f electrons interact more strongly with their inner coordination sphere than do lanthanide ion 4f electrons. The fluorescence lifetime of einsteinium 3+ ion complexed with 1 formal di(2-ethylhexyl)orthophosphoric acid in h-heptane was 2.34 microseconds. 3 figures, 1 table.

  12. Kinetics of vertical transport and localization of electrons in strained semiconductor supperlattices

    SciTech Connect

    Gerchikov, L. G. Mamaev, Yu. A.; Yashin, Yu. P.

    2015-08-15

    The kinetics of vertical electron transport in a semiconductor superlattice is considered taking into account partial localization of electrons. The time dependences of photoemission currents from samples based on a strained semiconductor superlattice calculated by numerically solving the kinetic equation are in good agreement with experimental data. Comparison of the theory with experiment makes it possible to determine the characteristic electron localization and thermoactivation times, the diffusion length, and losses of photoelectrons in the superlattice.

  13. Relativistic electronic structure of UO2 + + , UO2 + , and UO2

    NASA Astrophysics Data System (ADS)

    Wood, J. H.; Boring, Michael; Woodruff, Susan Beatty

    1981-05-01

    We have calculated the one-electron energy level structures of the isolated species UO2++, UO2+, and UO2 in their linear forms, using a self-consistent relativistic multiple scattering model with Xα exchange. For UO2++, we have used the molecular orbitals of the ground state muffin-tin potential to calculate the energies of a few of the many-electron excited states; these afford a somewhat more fundamental basis for comparison with experiment than do the one-electron energies, and their determination also sheds some light on the coupling scheme (ω-ω vs Λ-Σ) to be expected in these systems. These excited state energies agree well with the experimental absorption data. The calculated one-electron excitation energies for UO2++ are in reasonable agreement with the observed onset of absorption. The behavior of the corresponding one-electron binding energies as a function of U-O distance supports a different interpretation of the XPS than that given by Veal et al. Considering the three species at a common bond distance of 2.0 Å, we find that each contains roughly three 5f electrons; UO2++ has three bonding 5f 's, UO2+ has two bonding 5f 's and one nonbonding (localized) 5f, and UO2 has one bonding 5f and two nonbonding 5f 's. This agrees with XPS which exhibits two localized f electrons in UO2 and none in UO2++.

  14. Ectopic POU5F1 in the male germ lineage disrupts differentiation and spermatogenesis in mice.

    PubMed

    Zheng, Yu; Phillips, LeAnna J; Hartman, Rachel; An, Junhui; Dann, Christina T

    2016-10-01

    Expression levels of the pluripotency determinant, POU5F1, are tightly regulated to ensure appropriate differentiation during early embryogenesis. POU5F1 is also present in the spermatogonial stem cell/progenitor cell population in mice and it is downregulated as spermatogenesis progresses. To test if POU5F1 downregulation is required for SSCs to differentiate, we produced transgenic mice that ubiquitously express POU5F1 in Cre-expressing lineages. Using a Vasa-Cre driver to produce ectopic POU5F1 in all postnatal germ cells, we found that POU5F1 downregulation was necessary for spermatogonial expansion during the first wave of spermatogenesis and for the production of differentiated spermatogonia capable of undergoing meiosis. In contrast, undifferentiated spermatogonia were maintained throughout adulthood, consistent with a normal presence of POU5F1 in these cells. The results suggest that POU5F1 downregulation in differentiating spermatogonia is a necessary step for the progression of spermatogenesis. Further, the creation of a transgenic mouse model for conditional ectopic expression of POU5F1 may be a useful resource for studies of POU5F1 in other cell lineages, during tumorogenesis and cell fate reprogramming. PMID:27486267

  15. The electron localization as the information content of the conditional pair density

    NASA Astrophysics Data System (ADS)

    Urbina, Andres S.; Torres, F. Javier; Rincon, Luis

    2016-06-01

    In the present work, the information gained by an electron for "knowing" about the position of another electron with the same spin is calculated using the Kullback-Leibler divergence (DKL) between the same-spin conditional pair probability density and the marginal probability. DKL is proposed as an electron localization measurement, based on the observation that regions of the space with high information gain can be associated with strong correlated localized electrons. Taking into consideration the scaling of DKL with the number of σ-spin electrons of a system (Nσ), the quantity χ = (Nσ - 1) DKLfcut is introduced as a general descriptor that allows the quantification of the electron localization in the space. fcut is defined such that it goes smoothly to zero for negligible densities. χ is computed for a selection of atomic and molecular systems in order to test its capability to determine the region in space where electrons are localized. As a general conclusion, χ is able to explain the electron structure of molecules on the basis of chemical grounds with a high degree of success and to produce a clear differentiation of the localization of electrons that can be traced to the fluctuation in the average number of electrons in these regions.

  16. The electron localization as the information content of the conditional pair density.

    PubMed

    Urbina, Andres S; Torres, F Javier; Rincon, Luis

    2016-06-28

    In the present work, the information gained by an electron for "knowing" about the position of another electron with the same spin is calculated using the Kullback-Leibler divergence (DKL) between the same-spin conditional pair probability density and the marginal probability. DKL is proposed as an electron localization measurement, based on the observation that regions of the space with high information gain can be associated with strong correlated localized electrons. Taking into consideration the scaling of DKL with the number of σ-spin electrons of a system (N(σ)), the quantity χ = (N(σ) - 1) DKLfcut is introduced as a general descriptor that allows the quantification of the electron localization in the space. fcut is defined such that it goes smoothly to zero for negligible densities. χ is computed for a selection of atomic and molecular systems in order to test its capability to determine the region in space where electrons are localized. As a general conclusion, χ is able to explain the electron structure of molecules on the basis of chemical grounds with a high degree of success and to produce a clear differentiation of the localization of electrons that can be traced to the fluctuation in the average number of electrons in these regions. PMID:27369494

  17. Local Quark-Hadron Duality in Electron Scattering

    SciTech Connect

    Wally Melnitchouk

    2007-09-10

    We present some recent developments in the study of quark-hadron duality in structure functions in the resonance region. To understand the workings of local duality we introduce the concept of truncated moments, which are used to describe the Q^2 dependence of specific resonance regions within a QCD framework.

  18. Using the electron localization function to correct for confinement physics in semi-local density functional theory

    SciTech Connect

    Hao, Feng Mattsson, Ann E.; Armiento, Rickard

    2014-05-14

    We have previously proposed that further improved functionals for density functional theory can be constructed based on the Armiento-Mattsson subsystem functional scheme if, in addition to the uniform electron gas and surface models used in the Armiento-Mattsson 2005 functional, a model for the strongly confined electron gas is also added. However, of central importance for this scheme is an index that identifies regions in space where the correction provided by the confined electron gas should be applied. The electron localization function (ELF) is a well-known indicator of strongly localized electrons. We use a model of a confined electron gas based on the harmonic oscillator to show that regions with high ELF directly coincide with regions where common exchange energy functionals have large errors. This suggests that the harmonic oscillator model together with an index based on the ELF provides the crucial ingredients for future improved semi-local functionals. For a practical illustration of how the proposed scheme is intended to work for a physical system we discuss monoclinic cupric oxide, CuO. A thorough discussion of this system leads us to promote the cell geometry of CuO as a useful benchmark for future semi-local functionals. Very high ELF values are found in a shell around the O ions, and take its maximum value along the Cu–O directions. An estimate of the exchange functional error from the effect of electron confinement in these regions suggests a magnitude and sign that could account for the error in cell geometry.

  19. Fast probe of local electronic states in nanostructures utilizing a single-lead quantum dot

    PubMed Central

    Otsuka, Tomohiro; Amaha, Shinichi; Nakajima, Takashi; Delbecq, Matthieu R.; Yoneda, Jun; Takeda, Kenta; Sugawara, Retsu; Allison, Giles; Ludwig, Arne; Wieck, Andreas D.; Tarucha, Seigo

    2015-01-01

    Transport measurements are powerful tools to probe electronic properties of solid-state materials. To access properties of local electronic states in nanostructures, such as local density of states, electronic distribution and so on, micro-probes utilizing artificial nanostructures have been invented to perform measurements in addition to those with conventional macroscopic electronic reservoirs. Here we demonstrate a new kind of micro-probe: a fast single-lead quantum dot probe, which utilizes a quantum dot coupled only to the target structure through a tunneling barrier and fast charge readout by RF reflectometry. The probe can directly access the local electronic states with wide bandwidth. The probe can also access more electronic states, not just those around the Fermi level, and the operations are robust against bias voltages and temperatures. PMID:26416582

  20. Fast probe of local electronic states in nanostructures utilizing a single-lead quantum dot

    NASA Astrophysics Data System (ADS)

    Otsuka, Tomohiro; Amaha, Shinichi; Nakajima, Takashi; Delbecq, Matthieu R.; Yoneda, Jun; Takeda, Kenta; Sugawara, Retsu; Allison, Giles; Ludwig, Arne; Wieck, Andreas D.; Tarucha, Seigo

    2015-09-01

    Transport measurements are powerful tools to probe electronic properties of solid-state materials. To access properties of local electronic states in nanostructures, such as local density of states, electronic distribution and so on, micro-probes utilizing artificial nanostructures have been invented to perform measurements in addition to those with conventional macroscopic electronic reservoirs. Here we demonstrate a new kind of micro-probe: a fast single-lead quantum dot probe, which utilizes a quantum dot coupled only to the target structure through a tunneling barrier and fast charge readout by RF reflectometry. The probe can directly access the local electronic states with wide bandwidth. The probe can also access more electronic states, not just those around the Fermi level, and the operations are robust against bias voltages and temperatures.

  1. Local dynamic range compensation for scanning electron microscope imaging system.

    PubMed

    Sim, K S; Huang, Y H

    2015-01-01

    This is the extended project by introducing the modified dynamic range histogram modification (MDRHM) and is presented in this paper. This technique is used to enhance the scanning electron microscope (SEM) imaging system. By comparing with the conventional histogram modification compensators, this technique utilizes histogram profiling by extending the dynamic range of each tile of an image to the limit of 0-255 range while retains its histogram shape. The proposed technique yields better image compensation compared to conventional methods. PMID:25969945

  2. Electron localization in a mixed-valence diniobium benzene complex

    SciTech Connect

    Gianetti, Thomas L.; Nocton, Grégory; Minasian, Stefan G.; Kaltsoyannis, Nikolas; Kilcoyne, A. L. David; Kozimor, Stosh A.; Shuh, David K.; Tyliszczak, Tolek; Bergman, Robert G.; Arnold, John

    2014-11-11

    Reaction of the neutral diniobium benzene complex {[Nb(BDI)NtBu]2(μ-C6H6)} (BDI = N,N'-diisopropylbenzene-β-diketiminate) with Ag[B(C6F5)4] results in a single electron oxidation to produce a cationic diniobium arene complex, {[Nb(BDI)NtBu]2(μ-C6H6)}{B(C6F5)4}. Investigation of the solid state and solution phase structure using single-crystal X-ray diffraction, cyclic voltammetry, magnetic susceptibility, and multinuclear NMR spectroscopy indicates that the oxidation results in an asymmetric molecule with two chemically inequivalent Nb atoms. Further characterization using density functional theory (DFT) calculations, UV-visible, Nb L3,2-edge X-ray absorption near-edge structure (XANES), and EPR spectroscopies supports assignment of a diniobium complex, in which one Nb atom carries a single unpaired electron that is not largely delocalized on the second Nb atom. During the oxidative transformation, one electron is removed from the δ-bonding HOMO, which causes a destabilization of the molecule and formation of an asymmetric product. Subsequent reactivity studies indicate that the oxidized product allows access to metal-based chemistry with substrates that did not exhibit reactivity with the starting neutral complex.

  3. Electron localization in a mixed-valence diniobium benzene complex

    DOE PAGESBeta

    Gianetti, Thomas L.; Nocton, Grégory; Minasian, Stefan G.; Kaltsoyannis, Nikolas; Kilcoyne, A. L. David; Kozimor, Stosh A.; Shuh, David K.; Tyliszczak, Tolek; Bergman, Robert G.; Arnold, John

    2014-11-11

    Reaction of the neutral diniobium benzene complex {[Nb(BDI)NtBu]2(μ-C6H6)} (BDI = N,N'-diisopropylbenzene-β-diketiminate) with Ag[B(C6F5)4] results in a single electron oxidation to produce a cationic diniobium arene complex, {[Nb(BDI)NtBu]2(μ-C6H6)}{B(C6F5)4}. Investigation of the solid state and solution phase structure using single-crystal X-ray diffraction, cyclic voltammetry, magnetic susceptibility, and multinuclear NMR spectroscopy indicates that the oxidation results in an asymmetric molecule with two chemically inequivalent Nb atoms. Further characterization using density functional theory (DFT) calculations, UV-visible, Nb L3,2-edge X-ray absorption near-edge structure (XANES), and EPR spectroscopies supports assignment of a diniobium complex, in which one Nb atom carries a single unpaired electron that ismore » not largely delocalized on the second Nb atom. During the oxidative transformation, one electron is removed from the δ-bonding HOMO, which causes a destabilization of the molecule and formation of an asymmetric product. Subsequent reactivity studies indicate that the oxidized product allows access to metal-based chemistry with substrates that did not exhibit reactivity with the starting neutral complex.« less

  4. Electron density power spectrum in the local interstellar medium

    NASA Technical Reports Server (NTRS)

    Armstrong, J. W.; Rickett, B. J.; Spangler, S. R.

    1995-01-01

    Interstellar scintillation (ISS), fluctuations in the amplitude and phase of radio waves caused by scattering in the interstellar medium, is important as a diagnostic of interstellar plasma turbulence. ISS is also of interest because it is noise for other radio astronomical observations. The unifying concern is the power spectrum of the interstellar electron density. Here we use ISS observations through the nearby (less than or approximately =1 kpc) (ISM) to estimate the spectrum. From measurements of angular broadening of pulsars and extragalactic sources, decorrelation bandwidth of pulsars, refractive steering of features in pulsar dynamic spectra, dispersion measured fluctuations of pulsars, and refractive scintillation index measurements, we construct a composite structure function that is approximately power law over 2 x 10(exp 6) m less than scale less than 10(exp 13) m. The data are consistent with the structure function having a logarithmic slope versus baseline less than 2; thus there is a meaningful connection between scales in the radiowave fluctuation field and the scales in the electron density field causing the scattering. The data give an upper limit to the inner scale, l(sub o) less than or approximately 10(exp 8) m and are consistent with much smaller values. We construct a composite electron density spectrum that is approximately power law over at least the approximately = 5 decade wavenumber range 10(exp -13)/m less than wavenumber less than 10(exp -8)/m and that may extend to higher wavenumbers. The average spectral index of electron density over this wavenumber range is approximately = 3.7, very close to the value expected for a Kolmogorov process. The outer scale size, L(sub o), must be greater than or approximately = 10(exp 13) m (determined from dispersion measure fluctuations). When the ISS data are combined with measurements of differential Faraday rotation angle, and gradients in the average electron density, constraints can be put on the

  5. The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces.

    PubMed

    Subotnik, Joseph E; Sodt, Alex; Head-Gordon, Martin

    2008-01-21

    Local coupled-cluster theory provides an algorithm for measuring electronic correlation quickly, using only the spatial locality of localized electronic orbitals. Previously, we showed [J. Subotnik et al., J. Chem. Phys. 125, 074116 (2006)] that one may construct a local coupled-cluster singles-doubles theory which (i) yields smooth potential energy surfaces and (ii) achieves near linear scaling. That theory selected which orbitals to correlate based only on the distances between the centers of different, localized orbitals, and the approximate potential energy surfaces were characterized as smooth using only visual identification. This paper now extends our previous algorithm in three important ways. First, locality is now based on both the distances between the centers of orbitals as well as the spatial extent of the orbitals. We find that, by accounting for the spatial extent of a delocalized orbital, one can account for electronic correlation in systems with some electronic delocalization using fast correlation methods designed around orbital locality. Second, we now enforce locality on not just the amplitudes (which measure the exact electron-electron correlation), but also on the two-electron integrals themselves (which measure the bare electron-electron interaction). Our conclusion is that we can bump integrals as well as amplitudes, thereby gaining a tremendous increase in speed and paradoxically increasing the accuracy of our LCCSD approach. Third and finally, we now make a rigorous definition of chemical smoothness as requiring that potential energy surfaces not support artificial maxima, minima, or inflection points. By looking at first and second derivatives from finite difference techniques, we demonstrate complete chemical smoothness of our potential energy surfaces (bumping both amplitudes and integrals). These results are significant both from a theoretical and from a computationally practical point of view. PMID:18205484

  6. Quantum Localization of Coherent π-Electron Angular Momentum in (P)-2,2'-Biphenol.

    PubMed

    Yamaki, Masahiro; Mineo, Hirobumi; Teranishi, Yoshiaki; Hayashi, Michitoshi; Fujimura, Yuichi; Nakamura, Hiroki; Lin, Sheng Hsien

    2014-06-01

    Controlling π-electrons with delocalized character is one of the fundamental issues in femtosecond and attosecond chemistry. Localization of π-electron rotation by using laser pulses is expected to play an essential role in nanoscience. The π-electron rotation created at a selected aromatic ring of a single molecule induces a local intense electromagnetic field, which is a new type of ultrafast optical control functioning. We propose a quantum localization of coherent π-electron angular momentum in (P)-2,2'-biphenol, which is a simple, covalently linked chiral aromatic ring chain molecule. The localization considered here consists of sequential two steps: the first step is to localize the π-electron angular momentum at a selected ring of the two benzene rings, and the other is to maintain the localization. Optimal control theory was used for obtaining the optimized electric fields of linearly polarized laser pulses to realize the localization. The optimal electric fields and the resultant coherent electronic dynamics are analyzed. PMID:26273893

  7. European X-Ray Free Electron Laser (EXFEL): local implications

    NASA Astrophysics Data System (ADS)

    Romaniuk, Ryszard S.

    2013-10-01

    European X-Ray FEL - free electron laser is under construction in DESY Hamburg. It is scheduled to be operational at 2015/16 at a cost more than 1 billion Euro. The laser uses SASE method to generate x-ray light. It is propelled by an electron linac of 17,5GeV energy and more than 2km in length. The linac uses superconducting SRF TESLA technology working at 1,3 GHz in frequency. The prototype of EXFEL is FLASH Laser (200 m in length), where the "proof of principle" was checked, and from the technologies were transferred to the bigger machine. The project was stared in the nineties by building a TTF Laboratory -Tesla Test Facility. The EXFEL laser is a child of a much bigger teraelectronovolt collider project TESLA (now abandoned in Germany but undertaken by international community in a form the ILC). A number of experts and young researchers from Poland participate in the design, construction and research of the FLASH and EXFEL lasers.

  8. Studies of local electron heat transport on TFTR

    SciTech Connect

    Fredrickson, E.D.; Chang, Z.Y.; Janos, A.; McGuire, K.M.; Scott, S.; Taylor, G.

    1993-08-16

    The anomalously fast relaxation of the perturbations to the electron temperature profile caused by a sawtooth crash has been studied extensively on TFTR. We will show that on a short timescale the heat pulse is not simply diffusive as has been generally assumed, but that modeling of the heat pulse requires a transient enhancement in {chi}{sub e} following the sawtooth crash. It will be shown that the time-dependent enhancement in {chi}{sub e} predicted by non-linear thermal transport models, i.e., incremental {chi} models or the Rebut-Lallia-Watkins transport model, is much smaller than that required to explain the anomalies in the heat pulse propagation.

  9. 26 CFR 5f.103-3 - Information reporting requirements for certain bonds.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 26 Internal Revenue 14 2010-04-01 2010-04-01 false Information reporting requirements for certain bonds. 5f.103-3 Section 5f.103-3 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY (CONTINUED) INCOME TAX (CONTINUED) TEMPORARY INCOME TAX REGULATIONS UNDER THE TAX EQUITY AND FISCAL RESPONSIBILITY ACT OF 1982 §...

  10. 26 CFR 5f.103-3 - Information reporting requirements for certain bonds.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 26 Internal Revenue 14 2011-04-01 2010-04-01 true Information reporting requirements for certain bonds. 5f.103-3 Section 5f.103-3 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY (CONTINUED) INCOME TAX (CONTINUED) TEMPORARY INCOME TAX REGULATIONS UNDER THE TAX EQUITY AND FISCAL RESPONSIBILITY ACT OF 1982 §...

  11. Inhibitory effect of 5F on development of lung cancer in A/J mice

    PubMed Central

    Ye, Hua; Yang, Xiaoqing; Wu, Kefeng; Li, Li; Lv, Yingnian; Liu, Yi; Zheng, Xuebao

    2015-01-01

    The purpose of the study is to investigate the effect of ent-11α-hydroxy-15-oxo-kaur-16-en-19-oic-acid (5F) on the model of induced A/J mice lung cancer in A/J mice. The expressions of tumor-related molecules including P65 and Bcl-2 at protein level were examined using the immunohistochemical method (IHC). Side effects of 5F were also monitored. The results indicated that 5F significantly suppressed the development of B[a]P and NNK-induced lung cancer in vivo by facilitating cell apoptosis with minimal side effects. Compared to the expressions of P65 and Bcl-2 in model group, the levels were strongly attenuated both in blank and 5F injection groups. Moreover, P65 and Bcl-2 levels varied among different groups receiving 5F treatment. The expressions of P65 and Bcl-2 were much lower in groups receiving high-concentration 5F treatment than those with low-concentration 5F injection. Findings revealed that 5F inhibited the pathogenesis of lung cancer through accelerating apoptosis in a dose-dependent manner. PMID:26097604

  12. Pharmacology of Indole and Indazole Synthetic Cannabinoid Designer Drugs AB-FUBINACA, ADB-FUBINACA, AB-PINACA, ADB-PINACA, 5F-AB-PINACA, 5F-ADB-PINACA, ADBICA, and 5F-ADBICA.

    PubMed

    Banister, Samuel D; Moir, Michael; Stuart, Jordyn; Kevin, Richard C; Wood, Katie E; Longworth, Mitchell; Wilkinson, Shane M; Beinat, Corinne; Buchanan, Alexandra S; Glass, Michelle; Connor, Mark; McGregor, Iain S; Kassiou, Michael

    2015-09-16

    Synthetic cannabinoid (SC) designer drugs based on indole and indazole scaffolds and featuring l-valinamide or l-tert-leucinamide side chains are encountered with increasing frequency by forensic researchers and law enforcement agencies and are associated with serious adverse health effects. However, many of these novel SCs are unprecedented in the scientific literature at the time of their discovery, and little is known of their pharmacology. Here, we report the synthesis and pharmacological characterization of AB-FUBINACA, ADB-FUBINACA, AB-PINACA, ADB-PINACA, 5F-AB-PINACA, 5F-ADB-PINACA, ADBICA, 5F-ADBICA, and several analogues. All synthesized SCs acted as high potency agonists of CB1 (EC50 = 0.24-21 nM) and CB2 (EC50 = 0.88-15 nM) receptors in a fluorometric assay of membrane potential, with 5F-ADB-PINACA showing the greatest potency at CB1 receptors. The cannabimimetic activities of AB-FUBINACA and AB-PINACA in vivo were evaluated in rats using biotelemetry. AB-FUBINACA and AB-PINACA dose-dependently induced hypothermia and bradycardia at doses of 0.3-3 mg/kg, and hypothermia was reversed by pretreatment with a CB1 (but not CB2) antagonist, indicating that these SCs are cannabimimetic in vivo, consistent with anecdotal reports of psychoactivity in humans. PMID:26134475

  13. One- and many-electron self-interaction error in local and global hybrid functionals

    NASA Astrophysics Data System (ADS)

    Schmidt, Tobias; Kümmel, Stephan

    2016-04-01

    Electronic self-interaction poses a fundamental challenge in density-functional theory. It greatly limits, e.g., the physical interpretation of eigenvalues as electron removal energies. We here investigate whether local hybrid functionals that are designed to be free from one-electron self-interaction lead to occupied Kohn-Sham eigenvalues and orbitals that approximate photoemission observables well. We compare the local hybrid results to the ones from global hybrid functionals that only partially counteract the self-interaction, and to the results that are obtained with a Perdew-Zunger-type self-interaction correction. Furthermore, we check whether being nominally free from one-electron self-interaction translates into a reduced many-electron self-interaction error. Our findings show that this is not the case for the local hybrid functionals that we studied: In practice they are similar to global hybrids in many respects, despite being formally superior. This finding indicates that there is a conceptual difference between the Perdew-Zunger way and the local hybrid way of translating the one-electron condition to a many-electron system. We also point out and solve some difficulties that occur when using local hybrid functionals in combination with pseudopotentials.

  14. Electronic Resources in a Next-Generation Catalog: The Case of WorldCat Local

    ERIC Educational Resources Information Center

    Shadle, Steve

    2009-01-01

    In April 2007, the University of Washington Libraries debuted WorldCat Local (WCL), a localized version of the WorldCat database that interoperates with a library's integrated library system and fulfillment services to provide a single-search interface for a library's physical and electronic content. This brief will describe how WCL incorporates a…

  15. Interlibrary Service Requests for Locally and Electronically Available Items: Patterns of Use, Users, and Canceled Requests

    ERIC Educational Resources Information Center

    Page, Jessica R.; Kuehn, Jennifer

    2009-01-01

    As the use of the Ohio State University Libraries interlibrary services has increased, there have been more requests to borrow items that are already available to patrons locally, often in electronic format. Patterns relating to why patrons could not find locally available materials were identified in the record of canceled interlibrary requests…

  16. Localization of carriers in a one-dimensional electron system over liquid helium

    NASA Astrophysics Data System (ADS)

    Gladchenko, S. P.; Kovdrya, Yu. Z.; Nikolaenko, V. A.

    2000-07-01

    The mobility of carriers in a one-dimensional electron system over liquid helium has been measured at the temperature 0.5-1.7 K and for different values of linear electron density. Profiled nylon substrates with some quantity of charge deposited were used for the realization of a one-dimensional electron system. It is shown that electron mobility is dependent on the quantity of the charge on a substrate. Effects observed are explained by the localization of electrons moving in the random potential created by the substrates charge. It is supposed that at low temperatures the movement of carriers is determined by quantum effects.

  17. Weak localization and electron–electron interactions in few layer black phosphorus devices

    NASA Astrophysics Data System (ADS)

    Shi, Yanmeng; Gillgren, Nathaniel; Espiritu, Timothy; Tran, Son; Yang, Jiawei; Watanabe, Kenji; Taniguchi, Takahashi; Lau, Chun Ning

    2016-09-01

    Few layer phosphorene (FLP) devices are extensively studied due to their unique electronic properties and potential applications on nano-electronics. Here we present magnetotransport studies which reveal electron–electron interactions as the dominant scattering mechanism in hexagonal boron nitride-encapsulated FLP devices. From weak localization measurements, we estimate the electron dephasing length to be 30 to 100 nm at low temperatures, which exhibits a strong dependence on carrier density n and a power-law dependence on temperature (∼T ‑0.4). These results establish that the dominant scattering mechanism in FLP is electron–electron interactions.

  18. Dynamic modulation of electronic properties of graphene by localized carbon doping using focused electron beam induced deposition.

    PubMed

    Kim, S; Russell, M; Henry, M; Kim, S S; Naik, R R; Voevodin, A A; Jang, S S; Tsukruk, V V; Fedorov, A G

    2015-09-28

    We report on the first demonstration of controllable carbon doping of graphene to engineer local electronic properties of a graphene conduction channel using focused electron beam induced deposition (FEBID). Electrical measurements indicate that an "n-p-n" junction on graphene conduction channel is formed by partial carbon deposition near the source and drain metal contacts by low energy (<50 eV) secondary electrons due to inelastic collisions of long range backscattered primary electrons generated from a low dose of high energy (25 keV) electron beam (1 × 10(18) e(-) per cm(2)). Detailed AFM imaging provides direct evidence of the new mechanism responsible for dynamic evolution of the locally varying graphene doping. The FEBID carbon atoms, which are physisorbed and weakly bound to graphene, diffuse towards the middle of graphene conduction channel due to their surface chemical potential gradient, resulting in negative shift of Dirac voltage. Increasing a primary electron dose to 1 × 10(19) e(-) per cm(2) results in a significant increase of carbon deposition, such that it covers the entire graphene conduction channel at high surface density, leading to n-doping of graphene channel. Collectively, these findings establish a unique capability of FEBID technique to dynamically modulate the doping state of graphene, thus enabling a new route to resist-free, "direct-write" functional patterning of graphene-based electronic devices with potential for on-demand re-configurability. PMID:26302897

  19. Current driven due to localized electron power deposition in DIII-D

    SciTech Connect

    Harvey, R.W.; Lin-Liu, Y.R.; Luce, T.C.; Prater, R.; Sauter, O.; Smirnov, A.P.

    1999-05-01

    Due to spatial localization of electron cyclotron wave injection in DIII-D, electrons heated in an off-axis region must toroidally transit the tokamak 25--50 times before re-entering the heating region. This distance is of the order of the mean free path. The effect of such RF localization is simulated with a time-dependent Fokker-Planck code which is 2D-in-velocity, 1D-in-space-along-B, and periodic in space. An effective parallel electric field arises to maintain continuity of the driven current. Somewhat surprisingly, the localized current drive efficiency remains equal to that for a uniform medium.

  20. Local spin torque induced by electron electric dipole moment in the Ybf molecule

    NASA Astrophysics Data System (ADS)

    Fukuda, Masahiro; Senami, Masato; Ogiso, Yoji; Tachibana, Akitomo

    2014-10-01

    In this study, we show the modification of the equation of motion of the electronic spin, which is derived by the quantum electron spin vorticity principle, by the effect of the electron electric dipole moment (EDM). To investigate the new contribution to spin torque by EDM, using first principle calculations, we visualize distributions of the local spin angular momentum density and local spin torque density of the YbF molecule on which the static electric field and magnetic field are applied at t = 0.

  1. Local spin torque induced by electron electric dipole moment in the YbF molecule

    SciTech Connect

    Fukuda, Masahiro; Senami, Masato; Ogiso, Yoji; Tachibana, Akitomo

    2014-10-06

    In this study, we show the modification of the equation of motion of the electronic spin, which is derived by the quantum electron spin vorticity principle, by the effect of the electron electric dipole moment (EDM). To investigate the new contribution to spin torque by EDM, using first principle calculations, we visualize distributions of the local spin angular momentum density and local spin torque density of the YbF molecule on which the static electric field and magnetic field are applied at t = 0.

  2. Electron localization in self-assembled Si quantum dots grown on Ge(111)

    NASA Astrophysics Data System (ADS)

    Stepina, N. P.; Zinovieva, A. F.; Zinovyev, V. A.; Deryabin, A. S.; Kulik, L. V.; Dvurechenskii, A. V.

    2015-12-01

    Electron localization in a Si/Ge heterosystem with Si quantum dots (QDs) was studied by transport and electron spin resonance (ESR) measurements. For Si QD structures grown on Ge(111) substrates, the ESR signal with a g-factor g=2.0022+/- 0.0001 and ESR line width {{Δ }}H≈ 1.2 Oe was observed and attributed to the electrons localized in QDs. The g-factor value was explained taking into account the energy band modification due to both strain and quantum confinement. The transport behavior confirms the efficient electron localization in QDs for a Si/Ge(111) system. A strong Ge-Si intermixing in QD structures grown on Ge(001) is assumed to be the main reason for an unobserved ESR signal from the QDs.

  3. Energy-level calculations for the 5f 26d 1 configuration of U 3+ in Cs 2NaYCl 6 single crystals

    NASA Astrophysics Data System (ADS)

    Karbowiak, M.

    2005-07-01

    Energy levels and the 5f 3 → 5f 26d(t 2g) 1 transition intensities of U 3+ in Cs 2NaYCl 6 were calculated using a theoretical model for nf N energy levels extended for interactions related with the presence of d-electron, proposed by Reid et al. [M.F. Reid, L. van Pieterson, R.T. Wegh, A. Meijerink, Phys. Rev. B 62 (2000) 14744]. The Fk(fd) and Gj(fd) parameters for f-d Coulomb interactions, the ζ(dd) spin-orbit interactions parameter for 6d electron as well as B04(ff)andB06(ff) crystal-field parameters for 5f 2 core electrons were adjusted, and a very good agreement between calculated and experimental spectrum has been achieved. The F2(fd), G1(fd) and ζ(dd) parameters were reduced to 37.5%, 45.3% and 77.2% of the ab initio calculated free-ion values, respectively. The values of Bqk(ff) parameters determined for 5f 26d 1 configuration are closer to those of 5f 2 configuration of U 4+ than 5f 3 configuration of U 3+. The results of calculations performed in the frame of the semi-empirical Hamiltonian model are in a very good accordance with those of ab initio theoretical analysis, reported by Seijo and Barandiarán [L. Seijo, Z. Barandiarán, J. Chem. Phys. 118 (2003) 5335].

  4. Localized conductive patterning via focused electron beam reduction of graphene oxide

    NASA Astrophysics Data System (ADS)

    Kim, Songkil; Kulkarni, Dhaval D.; Henry, Mathias; Zackowski, Paul; Jang, Seung Soon; Tsukruk, Vladimir V.; Fedorov, Andrei G.

    2015-03-01

    We report on a method for "direct-write" conductive patterning via reduction of graphene oxide (GO) sheets using focused electron beam induced deposition (FEBID) of carbon. FEBID treatment of the intrinsically dielectric graphene oxide between two metal terminals opens up the conduction channel, thus enabling a unique capability for nanoscale conductive domain patterning in GO. An increase in FEBID electron dose results in a significant increase of the domain electrical conductivity with improving linearity of drain-source current vs. voltage dependence, indicative of a change of graphene oxide electronic properties from insulating to semiconducting. Density functional theory calculations suggest a possible mechanism underlying this experimentally observed phenomenon, as localized reduction of graphene oxide layers via interactions with highly reactive intermediates of electron-beam-assisted dissociation of surface-adsorbed hydrocarbon molecules. These findings establish an unusual route for using FEBID as nanoscale lithography and patterning technique for engineering carbon-based nanomaterials and devices with locally tailored electronic properties.

  5. Localized conductive patterning via focused electron beam reduction of graphene oxide

    SciTech Connect

    Kim, Songkil; Henry, Mathias; Kulkarni, Dhaval D.; Zackowski, Paul; Jang, Seung Soon; Tsukruk, Vladimir V.; Fedorov, Andrei G.

    2015-03-30

    We report on a method for “direct-write” conductive patterning via reduction of graphene oxide (GO) sheets using focused electron beam induced deposition (FEBID) of carbon. FEBID treatment of the intrinsically dielectric graphene oxide between two metal terminals opens up the conduction channel, thus enabling a unique capability for nanoscale conductive domain patterning in GO. An increase in FEBID electron dose results in a significant increase of the domain electrical conductivity with improving linearity of drain-source current vs. voltage dependence, indicative of a change of graphene oxide electronic properties from insulating to semiconducting. Density functional theory calculations suggest a possible mechanism underlying this experimentally observed phenomenon, as localized reduction of graphene oxide layers via interactions with highly reactive intermediates of electron-beam-assisted dissociation of surface-adsorbed hydrocarbon molecules. These findings establish an unusual route for using FEBID as nanoscale lithography and patterning technique for engineering carbon-based nanomaterials and devices with locally tailored electronic properties.

  6. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems.

    PubMed

    Sun, Jianwei; Perdew, John P; Yang, Zenghui; Peng, Haowei

    2016-05-21

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound. PMID:27208927

  7. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    NASA Astrophysics Data System (ADS)

    Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

    2016-05-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  8. Quasi-relativistic SCF X. cap alpha. study of octahedral 5f/sup 1/ complexes

    SciTech Connect

    Thornton, G.; Roesch, N.; Edelstein, N.

    1980-05-01

    Quasi-relativistic SCF X..cap alpha.. calculations have been carried out for the octahedral 5f/sup 1/ complexes Pa/sup IV/X/sub 6//sup 2 -/, U/sup V/X/sub 6//sup -/(X = F, Cl, Br, I), and Np/sup VI/F/sub 6/. The 5f ..-->.. 5f excitation energies calculated by using the transition-state method agree well with the available absorption spectra. Ionic effects appear to dominate the trends observed in the f-orbital ligand field splitting.

  9. Probing 5 f -state configurations in URu2Si2 with U LIII-edge resonant x-ray emission spectroscopy

    NASA Astrophysics Data System (ADS)

    Booth, C. H.; Medling, S. A.; Tobin, J. G.; Baumbach, R. E.; Bauer, E. D.; Sokaras, D.; Nordlund, D.; Weng, T.-C.

    2016-07-01

    Resonant x-ray emission spectroscopy (RXES) was employed at the U LIII absorption edge and the Lα 1 emission line to explore the 5 f occupancy, nf, and the degree of 5 f -orbital delocalization in the hidden-order compound URu2Si2 . By comparing to suitable reference materials such as UF4, UCd11, and α -U, we conclude that the 5 f orbital in URu2Si2 is at least partially delocalized with nf=2.87 ±0.08 , and does not change with temperature down to 10 K within the estimated error. These results place further constraints on theoretical explanations of the hidden order, especially those requiring a localized f2 ground state.

  10. Dynamic modulation of electronic properties of graphene by localized carbon doping using focused electron beam induced deposition

    NASA Astrophysics Data System (ADS)

    Kim, S.; Russell, M.; Henry, M.; Kim, S. S.; Naik, R. R.; Voevodin, A. A.; Jang, S. S.; Tsukruk, V. V.; Fedorov, A. G.

    2015-09-01

    We report on the first demonstration of controllable carbon doping of graphene to engineer local electronic properties of a graphene conduction channel using focused electron beam induced deposition (FEBID). Electrical measurements indicate that an ``n-p-n'' junction on graphene conduction channel is formed by partial carbon deposition near the source and drain metal contacts by low energy (<50 eV) secondary electrons due to inelastic collisions of long range backscattered primary electrons generated from a low dose of high energy (25 keV) electron beam (1 × 1018 e- per cm2). Detailed AFM imaging provides direct evidence of the new mechanism responsible for dynamic evolution of the locally varying graphene doping. The FEBID carbon atoms, which are physisorbed and weakly bound to graphene, diffuse towards the middle of graphene conduction channel due to their surface chemical potential gradient, resulting in negative shift of Dirac voltage. Increasing a primary electron dose to 1 × 1019 e- per cm2 results in a significant increase of carbon deposition, such that it covers the entire graphene conduction channel at high surface density, leading to n-doping of graphene channel. Collectively, these findings establish a unique capability of FEBID technique to dynamically modulate the doping state of graphene, thus enabling a new route to resist-free, ``direct-write'' functional patterning of graphene-based electronic devices with potential for on-demand re-configurability.We report on the first demonstration of controllable carbon doping of graphene to engineer local electronic properties of a graphene conduction channel using focused electron beam induced deposition (FEBID). Electrical measurements indicate that an ``n-p-n'' junction on graphene conduction channel is formed by partial carbon deposition near the source and drain metal contacts by low energy (<50 eV) secondary electrons due to inelastic collisions of long range backscattered primary electrons generated

  11. Presolvated Electron Reaction with Methylacetoacetate: Electron Localization, Proton-Deuteron Exchange, and H-atom Abstraction

    PubMed Central

    Petrovici, Alex; Adhikary, Amitava; Kumar, Anil; Sevilla, Michael D.

    2015-01-01

    Radiation-produced electrons initiate various reaction processes that are important to radiation damage to biomolecules. In this work, the site of attachment of the prehydrated electrons with methylacetoacetate (MAA, CH3-CO-CH2-CO-OCH3) at 77 K and subsequent reactions of the anion radical (CH3-CO•−-CH2-CO-OCH3) in the temperature range (77 to ca. 170 K) have been investigated in homogeneous H2O and D2O aqueous glasses by electron spin resonance (ESR) spectroscopy. At 77 K, the prehydrated electron attaches to MAA forming the anion radical in which the electron is delocalized over the two carbonyl groups. This species readily protonates to produce the protonated electron adduct radical CH3-C(•)OH-CH2-CO-OCH3. The ESR spectrum of CH3-C(•)OH-CH2-CO-OCH3 in H2O shows line components due to proton hyperfine couplings of the methyl and methylene groups. Whereas, the ESR spectrum of CH3-C(•)OH-CH2-CO-OCH3 in D2O glass shows only the line components due to proton hyperfine couplings of CH3 group. This is expected since the methylen protons in MAA are readily exchangeable in D2O. On stepwise annealing to higher temperatures (ca. 150 to 170 K), CH3-C(•)OH-CH2-CO-OCH3 undergoes bimolecular H-atom abstraction from MAA to form the more stable radical, CH3-CO-CH•-CO-OCH3. Theoretical calculations using density functional theory (DFT) support the radical assignments. PMID:25255751

  12. Localized electronic states at grain boundaries on the surface of graphene and graphite

    NASA Astrophysics Data System (ADS)

    Luican-Mayer, Adina; Barrios-Vargas, Jose E.; Toft Falkenberg, Jesper; Autès, Gabriel; Cummings, Aron W.; Soriano, David; Li, Guohong; Brandbyge, Mads; Yazyev, Oleg V.; Roche, Stephan; Andrei, Eva Y.

    2016-09-01

    Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. Understanding how the polycrystalline morphology affects the electronic properties is crucial for the development of applications such as flexible electronics, energy harvesting devices or sensors. We here report on atomic scale characterization of several GBs and on the structural-dependence of the localized electronic states in their vicinity. Using low temperature scanning tunneling microscopy and spectroscopy, together with tight binding and ab initio numerical simulations we explore GBs on the surface of graphite and elucidate the interconnection between the local density of states and their atomic structure. We show that the electronic fingerprints of these GBs consist of pronounced resonances which, depending on the relative orientation of the adjacent crystallites, appear either on the electron side of the spectrum or as an electron-hole symmetric doublet close to the charge neutrality point. These two types of spectral features will impact very differently the transport properties allowing, in the asymmetric case to introduce transport anisotropy which could be utilized to design novel growth and fabrication strategies to control device performance.

  13. Local intelligent electronic device (IED) rendering templates over limited bandwidth communication link to manage remote IED

    DOEpatents

    Bradetich, Ryan; Dearien, Jason A; Grussling, Barry Jakob; Remaley, Gavin

    2013-11-05

    The present disclosure provides systems and methods for remote device management. According to various embodiments, a local intelligent electronic device (IED) may be in communication with a remote IED via a limited bandwidth communication link, such as a serial link. The limited bandwidth communication link may not support traditional remote management interfaces. According to one embodiment, a local IED may present an operator with a management interface for a remote IED by rendering locally stored templates. The local IED may render the locally stored templates using sparse data obtained from the remote IED. According to various embodiments, the management interface may be a web client interface and/or an HTML interface. The bandwidth required to present a remote management interface may be significantly reduced by rendering locally stored templates rather than requesting an entire management interface from the remote IED. According to various embodiments, an IED may comprise an encryption transceiver.

  14. Local electronic structures and 2D topological phase transition of ultrathin Sb films

    NASA Astrophysics Data System (ADS)

    Kim, Sunghwan; Jin, Kyung-Hwan; Park, Joonbum; Kim, Jun Sung; Jhi, Seung-Hoon; Yeom, Han Woong

    We investigate local electronic structures of ultrathin Sb islands and their edges grown on Bi2Te2Se by scanning tunneling microscopy/spectroscopy (STM/STS) and density functional theory (DFT) calculations. The Sb islands of various thickness are grown with atomically well ordered edge structure over the 3 bilayers (BL). On the surfaces and edges of these islands, we clearly resolve edge-localized electronic states by STS measurements, which depend on the thickness. The DFT calculations identify that the strongly localized edge states of 4 and 5 BL films correspond to a quantum spin Hall (QSH) states while the edge states of 3 BL are trivial. Our experimental and theoretical results confirm the 2D topological phase transition of the ultrathin Sb films from trivial to QSH phase. Center for Artificial Low Dimensional Electronic Systems, Institute for Basic Science and Department of Physics, Pohang University of Science and Technology, Korea.

  15. Launch mission summary: Intelsat 5 (F3) Atlas/Centaur-55

    NASA Technical Reports Server (NTRS)

    1981-01-01

    Intelsat 5 (F3) spacecraft, launch vehicle, and mission are described. Information relative to launch windows, flight plan, radar and telemetry coverage, selected trajectory information, and a brief sequence of flight events is provided.

  16. Death after use of the synthetic cannabinoid 5F-AMB.

    PubMed

    Shanks, Kevin G; Behonick, George S

    2016-05-01

    The use of synthetic cannabinoids and related products has been associated with adverse effects including seizure, acute kidney injury, and sudden death. We report the death of an individual that was associated with the synthetic cannabinoid 5F-AMB. Specimens were extracted via a liquid-liquid extraction at pH 10.2 into hexane:ethyl acetate. Analysis was completed via liquid chromatography tandem mass spectrometry. For this case report, we briefly describe the extraction and instrumental methods for 5F-AMB as well as the blood toxicology results (5F-AMB, 0.3ng/mL) and case circumstances and autopsy findings. Cause and manner of death was certified as accidental death due to synthetic cannabinoid toxicity. We also briefly review any previously published reports in which 5F-AMB was analytically confirmed and determined to be involved with cause of death. PMID:27017174

  17. Fabrication of nano ion-electron sources and nano-probes by local electron bombardment

    NASA Astrophysics Data System (ADS)

    Rezeq, Moh'd.; Ali, Ahmed; Barada, Hassan

    2015-04-01

    A new method for fabricating nano ion-electron sources and nano probes with an apex in the range of 1 nm is introduced. The method is based on bombarding a regular tip apex with electrons extracted and accelerated from a nearby source by the electric field. This can be achieved by placing a metal ring around a precursor metal tip at a level below the tip apex in a field ion microscope (FIM). The metal ring is then heated, by a grounded DC power source, to a temperature below the thermionic emission value. The electric field between the tip and the hot ring is high enough to cause electrons to be extracted from the metal ring, i.e. Schottky field emission, and then accelerated to the shank with energy sufficient to dislodge atoms from the shank. An atomic scale apex with a single atom end can be obtained by monitoring the evolution of the tip apex due to the movement of mobile atoms while adjusting the tip electric field and the temperature of the metal ring. As this method depends only on the electron bombardment mechanism, this makes it a clean process that can be applied to any metal or heavily doped semiconductor materials appropriate for generating a high electric field for FIM applications.

  18. Interfacial valence electron localization and the corrosion resistance of Al-SiC nanocomposite

    NASA Astrophysics Data System (ADS)

    Mosleh-Shirazi, Sareh; Hua, Guomin; Akhlaghi, Farshad; Yan, Xianguo; Li, Dongyang

    2015-12-01

    Microstructural inhomogeneity generally deteriorates the corrosion resistance of materials due to the galvanic effect and interfacial issues. However, the situation may change for nanostructured materials. This article reports our studies on the corrosion behavior of SiC nanoparticle-reinforced Al6061 matrix composite. It was observed that the corrosion resistance of Al6061 increased when SiC nanoparticles were added. Overall electron work function (EWF) of the Al-SiC nanocomposite increased, along with an increase in the corrosion potential. The electron localization function of the Al-SiC nanocomposite was calculated and the results revealed that valence electrons were localized in the region of SiC-Al interface, resulting in an increase in the overall work function and thus building a higher barrier to hinder electrons in the nano-composite to participate in corrosion reactions.

  19. Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages

    NASA Astrophysics Data System (ADS)

    Cuestas, Eloisa; Serra, Pablo

    2016-03-01

    The localization of the valence electron of H, Li and Na atoms enclosed by three different fullerene molecules is studied. The structure of the fullerene molecules is used to calculate the equilibrium position of the endohedrally atom as the minimum of the classical (N + 1)-body Lennard-Jones potential. Once the position of the guest atom is determined, the fullerene cavity is modeled by a short range attractive shell according to molecule symmetry, and the enclosed atom is modeled by an effective one-electron potential. In order to examine whether the endohedral compound is formed by a neutral atom inside a neutral fullerene molecule X@CN or if the valence electron of the encapsulated atom localizes in the fullerene giving rise to a state with the form X+@CN‑, we analyze the electronic density, the projections onto free atomic states and the weights of partial angular waves.

  20. Interfacial valence electron localization and the corrosion resistance of Al-SiC nanocomposite

    PubMed Central

    Mosleh-Shirazi, Sareh; Hua, Guomin; Akhlaghi, Farshad; Yan, Xianguo; Li, Dongyang

    2015-01-01

    Microstructural inhomogeneity generally deteriorates the corrosion resistance of materials due to the galvanic effect and interfacial issues. However, the situation may change for nanostructured materials. This article reports our studies on the corrosion behavior of SiC nanoparticle-reinforced Al6061 matrix composite. It was observed that the corrosion resistance of Al6061 increased when SiC nanoparticles were added. Overall electron work function (EWF) of the Al-SiC nanocomposite increased, along with an increase in the corrosion potential. The electron localization function of the Al-SiC nanocomposite was calculated and the results revealed that valence electrons were localized in the region of SiC-Al interface, resulting in an increase in the overall work function and thus building a higher barrier to hinder electrons in the nano-composite to participate in corrosion reactions. PMID:26667968

  1. Fundamental limitations of the local approximation for electron distribution function and fluid model in bounded plasmas

    SciTech Connect

    Krasilnikov, M. B. Kudryavtsev, A. A.; Kapustin, K. D.

    2014-12-15

    It is shown that the local approximation for computing the electron distribution function depends both on the ratio between the energy relaxation length and a characteristic plasma length and on the ratio between heating and ambipolar electric fields. In particular, the local approximation is not valid at the discharge periphery even at high pressure due to the fact that the ambipolar electric field practically always is larger than the heating electric field.

  2. Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies

    NASA Astrophysics Data System (ADS)

    Maier, Toni M.; Bahmann, Hilke; Arbuznikov, Alexei V.; Kaupp, Martin

    2016-02-01

    The first systematic evaluation of local hybrid functionals for the calculation of electronic excitation energies within linear-response time-dependent density functional theory (TDDFT) is reported. Using our recent efficient semi-numerical TDDFT implementation [T. M. Maier et al., J. Chem. Theory Comput. 11, 4226 (2015)], four simple, thermochemically optimized one-parameter local hybrid functionals based on local spin-density exchange are evaluated against a database of singlet and triplet valence excitations of organic molecules, and against a mixed database including also Rydberg, intramolecular charge-transfer (CT) and core excitations. The four local hybrids exhibit comparable performance to standard global or range-separated hybrid functionals for common singlet valence excitations, but several local hybrids outperform all other functionals tested for the triplet excitations of the first test set, as well as for relative energies of excited states. Evaluation for the combined second test set shows that local hybrids can also provide excellent Rydberg and core excitations, in the latter case rivaling specialized functionals optimized specifically for such excitations. This good performance of local hybrids for different excitation types could be traced to relatively large exact-exchange (EXX) admixtures in a spatial region intermediate between valence and asymptotics, as well as close to the nucleus, and lower EXX admixtures in the valence region. In contrast, the tested local hybrids cannot compete with the best range-separated hybrids for intra- and intermolecular CT excitation energies. Possible directions for improvement in the latter category are discussed. As the used efficient TDDFT implementation requires essentially the same computational effort for global and local hybrids, applications of local hybrid functionals to excited-state problems appear promising in a wide range of fields. Influences of current-density dependence of local kinetic

  3. Carrier transport and localization in a one-dimensional electronic system over liquid helium

    NASA Astrophysics Data System (ADS)

    Gladchenko, S. P.; Nikolaenko, V. A.; Kovdrya, Yu. Z.; Sokolov, S. S.

    2001-01-01

    The carrier mobility in a nearly one-dimensional electronic system over liquid helium is measured. One-dimensional conducting channels are created by using the curvature of the surface of liquid helium covering a profiled dielectric substrate and applying a clamping electric field, which holds the electrons on the bottom of the liquid troughs. Measurements are made in a temperature interval of 0.5-1.6 K at linear densities in the range (0.5-2.5)×104 cm-1 at a generator voltage of 2-200 mV. It is shown that for a clean substrate the mobility of the electrons is governed by their interaction with helium atoms in the vapor and with ripplons; the results of the measurements are in satisfactory agreement with a theoretical calculation that assumes no localization. It is found that for substrates carrying a charge or having defects on the surface, the electron mobility decreases in comparison with the value for a clean substrate, and at temperatures T<1 K is either practically independent of temperature or decreases slightly as the temperature is lowered. It is observed that the frequency of the plasma waves propagating in the system of conducting channels decreases as the electron mobility decreases. The observed effects can be explained by localization in the one-dimensional electronic system in a random potential and the diffusive motion of the carriers in hops from one localized state to another.

  4. Localized electron heating and downstream density rise in expanding helicon plasma

    NASA Astrophysics Data System (ADS)

    Ghosh, Soumen; Barada, Kshitish; Chattopadhyay, Prabal; Ghosh, Joydeep; Bora, Dhiraj

    2015-11-01

    Localized electron heating and downstream density rise have been observed in presence of diverging magnetic fields in a linear expanding helicon plasma system. Axial wave field measurement shows the presence of damped helicon waves with standing wave character folded into it even at low densities (1016 m-3) . Helicon wavelength is just about twice the antenna length and the phase velocity (vp) is almost equal to the speed required for electron impact ionization. Observations advocate the Landau damping heating by the helicon waves, particularly in our low density plasma. Electron heating, confined away from the antenna centre, strongly indicates a source of local power absorption, occurring due to damped helicon waves. Further downstream from the location of electron heating, a density peak is observed. Location of both electron heating and density peaking can be varied by changing the axial magnetic field topology. A comprehensive discussion regarding the cause behind both the localized electron heating and downstream density rise will be discussed in this presentation.

  5. Evidence of local power deposition and electron heating by a standing electromagnetic wave in electron-cyclotron-resonance plasma.

    PubMed

    Durocher-Jean, A; Stafford, L; Dap, S; Makasheva, K; Clergereaux, R

    2014-09-01

    Microwave plasmas excited at electron-cyclotron resonance were studied in the 0.5-15 mTorr pressure range. In contrast with low-limit pressure conditions where the plasma emission highlights a fairly homogeneous spatial structure, a periodic spatial modulation (period ∼6.2 cm) appeared as pressure increased. This feature is ascribed to a local power deposition (related to the electron density) due to the presence of a standing electromagnetic wave created by the feed electromagnetic field (2.45 GHz) in the cavity formed by the reactor walls. Analysis of the electron energy probability function by Langmuir probe and optical emission spectroscopy further revealed the presence of a high-energy tail that showed strong periodic spatial modulation at higher pressure. The spatial evolution of the electron density and of the characteristic temperature of these high-energy electrons coincides with the nodes (maximum) and antinodes (minimum) of the standing wave. These spatially-modulated power deposition and electron heating mechanisms are then discussed. PMID:25314546

  6. Experimental studies of the quantum Hall insulator: Electron-phonon interactions and localization length spectroscopy

    NASA Astrophysics Data System (ADS)

    Lewis, Rupert Murray

    The quantum Hall effect appears in two-dimensional electron gases (2DEG's) confined at the interfaces of semiconductor heterostructures. The plateau regions are electrical insulators while the transition between the plateaus is metallic. Two techniques have been used to study aspects of this insulating behavior; heating experiments using DC techniques and localization length spectroscopy through high frequency transport experiments. Heating experiments pump energy into a system while the experimenter observes the physical mechanisms that nature uses to remove this energy. The principle mechanism for energy removal from 2DEG's is the interaction of electrons with phonons. We have performed heating experiments from the center of the plateaus, moving outwards towards the transition region. A relationship between the input power and the effective electron temperature P ˜ Tp+2 is found to exist. At the center of the plateaus p + 2 = 5 but near the plateau edges p + 2 ≈ 4. Simultaneously, the phonon emission rate ( t-1e-ph ) from the hot electron system has been measured. We find t-1e-ph to be about 1 x 108 T 3 K-3s-1 at odd plateaus and about 10 times smaller (1 x 107 T 3 K-3s-1) at even plateaus. A new technique for probing the electron localization length via microwave transport measurements has been developed. Using a resonant technique, the real and imaginary parts of the longitudinal conductivity (sigma xx) are measured for frequencies 1.25 ≤ f ≤ 10 GHz. This is the first experiment to closely examine the insulating quantum Hall plateau regime at these frequencies whereas previous experiments have focused on the sigmaxx peaks between plateaus. The real part of sigmaxx is found to scale linearly with frequency, i.e. sigmaxx ˜ xi f where xi is the localization length. The scaled conductivity allows calculation of the localization length of electrons in the quantum Hall plateaus. The measurement agrees with localization length measurements made at DC.

  7. Simultaneous detection and localization of secondary ions and electrons from single large cluster impacts

    PubMed Central

    Eller, M. J.; Verkhoturov, S. V.; Fernandez-Lima, F. A.; DeBord, J. D.; Schweikert, E. A.; Della-Negra, S.

    2013-01-01

    The use of large cluster primary ions (e.g. C60, Au400) in secondary ion mass spectrometry has become prevalent in recent years due to their enhanced emission of secondary ions, in particular, molecular ions (MW ≤ 1500 Da). The co-emission of electrons with SIs was investigated per projectile impact. It has been found that SI and electrons yields increased with increasing projectile energy and size. The use of the emitted electrons from impacts of C60 for localization has been demonstrated for cholesterol deposited on a copper grid. The instrumentation, methodologies, and results from these experiments are presented. PMID:24163488

  8. Evolution of the local electronic states in Mn-doped Sr3 Ru2 O7

    NASA Astrophysics Data System (ADS)

    Leshen, Justin; Petryk, Matthew; Giannakis, Ioannis; Trager, Michael; Kavai, Mariam; Singer, Noah; Kaneko, Yoshio; Tokura, Yoshi; Aynajian, Pegor

    2015-03-01

    Thermal and quantum phase transitions have been central to the study of the strongly correlated electron systems. The double layer Sr3Ru2O7 is a particularly interesting candidate for such studies where a few percent of Mn-doping, replacing the Ru atoms, drives the system towards an antiferromagnetic (AFM) Mott insulator. Using scanning tunneling microscopy and spectroscopy we will address the effect of individual Mn dopants on the local electronic density of states in lightly doped Sr3(Ru1-xMnx)2 O7 and investigate the evolution of its electronic states across the paramagnetic metal to AFM Mott insulating phase transition.

  9. Local analysis of strains and rotations for macromolecular electron microscopy maps.

    PubMed

    Sorzano, C O S; Martín-Ramos, A; Prieto, F; Melero, R; Martín-Benito, J; Jonic, S; Navas-Calvente, J; Vargas, J; Otón, J; Abrishami, V; de la Rosa-Trevín, J M; Gómez-Blanco, J; Vilas, J L; Marabini, R; Carazo, J M

    2016-07-01

    Macromolecular complexes perform their physiological functions by local rearrangements of their constituents and biochemically interacting with their reaction partners. These rearrangements may involve local rotations and the induction of local strains causing different mechanical efforts and stretches at the different areas of the protein. The analysis of these local deformations may reveal important insight into the way proteins perform their tasks. In this paper we introduce a method to perform this kind of local analysis using Electron Microscopy volumes in a fully objective and automatic manner. For doing so, we exploit the continuous nature of the result of an elastic image registration using B-splines as its basis functions. We show that the results obtained by the new automatic method are consistent with previous observations on these macromolecules. PMID:27102900

  10. Characterizing the Locality of Diabatic States for Electronic Excitation Transfer by Decomposing the Diabatic Coupling

    SciTech Connect

    Vura-Weis, Josh; Newton, M. D.; Wasielewski, Michael R; Subotnik, J.E.

    2010-12-09

    A common strategy to calculate electronic coupling matrix elements for charge or energy transfer is to take the adiabatic states generated by electronic structure computations and rotate them to form localized diabatic states. In this paper, we show that, for intermolecular transfer of singlet electronic excitation, usually we cannot fully localize the electronic excitations in this way. Instead, we calculate putative initial and final states with small excitation tails caused by weak interactions with high energy excited states in the electronic manifold. These tails do not lead to substantial changes in the total diabatic coupling between states, but they do lead to a different partitioning of the total coupling between Coulomb (Förster), exchange (Dexter), and one-electron components. The tails may be reduced by using a multistate diabatic model or eliminated entirely by truncation (denoted as “chopping”). Without more information, we are unable to conclude with certainty whether the observed diabatic tails are a physical reality or a computational artifact. This research suggests that decomposition of the diabatic coupling between chromophores into Coulomb, exchange, and one-electron components may depend strongly on the number of states considered, and such results should be treated with caution.

  11. Uniform electron gases. II. The generalized local density approximation in one dimension

    SciTech Connect

    Loos, Pierre-François Ball, Caleb J.; Gill, Peter M. W.

    2014-05-14

    We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius r{sub s} and a two-electron hole curvature parameter η at each point in space. The gLDA reduces to the LDA when applied to the infinite homogeneous electron gas but, unlike the LDA, it is also exact for finite uniform electron gases on spheres. We present an explicit gLDA functional for the correlation energy of electrons that are confined to a one-dimensional space and compare its accuracy with LDA, second- and third-order Møller-Plesset perturbation energies, and exact calculations for a variety of inhomogeneous systems.

  12. Evidence of locally enhanced target heating due to instabilities of counter-streaming fast electron beams

    SciTech Connect

    Koester, Petra; Cecchetti, Carlo A.; Booth, Nicola; Woolsey, Nigel; Chen, Hui; Evans, Roger G.; Gregori, Gianluca; Li, Bin; Mithen, James; Murphy, Christopher D.; Labate, Luca; Gizzi, Leonida A.; Levato, Tadzio; Makita, Mikako; Riley, David; Notley, Margaret; Pattathil, Rajeev

    2015-02-15

    The high-current fast electron beams generated in high-intensity laser-solid interactions require the onset of a balancing return current in order to propagate in the target material. Such a system of counter-streaming electron currents is unstable to a variety of instabilities such as the current-filamentation instability and the two-stream instability. An experimental study aimed at investigating the role of instabilities in a system of symmetrical counter-propagating fast electron beams is presented here for the first time. The fast electron beams are generated by double-sided laser-irradiation of a layered target foil at laser intensities above 10{sup 19 }W/cm{sup 2}. High-resolution X-ray spectroscopy of the emission from the central Ti layer shows that locally enhanced energy deposition is indeed achieved in the case of counter-propagating fast electron beams.

  13. Photoinduced amplification of phonons localized in a two-dimensional electron gas

    SciTech Connect

    Epshtein, E.M.

    1995-09-01

    This paper discusses how phonons localized within a two-dimensional electron gas are affected by the presence a strong electromagnetic wave whose electric field vector lies in the plane of the two-dimensional electron gas. A dispersion relation for the phonons is derived under the assumption and the electromagnetic wave affects the phonon subsystem only via the two-dimensional electron gas. When the energy of an electromagnetic wave quantum is large compared to the electron energies, new regimes of electron-phonon interaction become possible (which are forbidden by conservation laws in the absence of the wave), including regimes in which the {open_quotes}attenuation{close_quotes} of the phonons is negative (photoinduced gain). 7 refs.

  14. A theory of local and global processes which affect solar wind electrons. 2: Experimental support

    NASA Technical Reports Server (NTRS)

    Scudder, J. D.; Olbert, S.

    1979-01-01

    The microscopic characteristics of the Coulomb cross section show that there are three natural subpopulations for plasma electrons: the subthermals with local kinetic energy E kT sub c; the transthermals with kT sub c E 7 kT sub c and the extrathermals E 7 kT sub c. Data from three experimental groups on three different spacecraft in the interplanetary medium over a radial range are presented to support the five interrelations projected between solar wind electron properties and changes in the interplanetary medium: (1) subthermals respond primarily to local changes (compression and rarefactions) in stream dynamics; (2) the extrathermal fraction of the ambient electron density should be anti-correlated with the asymptotic bulk speed; (3) the extrathermal "temperature" should be anti-correlated with the local wind speed at 1 AU; (4) the heat flux carried by electrons should be anti-correlated with the local bulk speed; and (5) the extrathermal differential 'temperature' should be nearly independent of radius within 1 AU.

  15. Sustainable Development and African Local Government: Can Electronic Training Help Build Capacities?

    ERIC Educational Resources Information Center

    Johnson, Hazel; Thomas, Alan

    2007-01-01

    A recent study carried out by European and African organizations into the potential for electronic distance training (EDT) on sustainability in African local governments concluded that EDT was both "useful and feasible". This article reflects on some of the theoretical and practical implications of that study. It focuses on the connection between…

  16. On the robustness of the localized spatiotemporal structures in electron-positron-ion plasmas

    SciTech Connect

    Mahajan, S.M.; Berezhiani, V.I. |; Miklaszewski, R.

    1998-04-01

    It is shown that, in an electron-positron plasma with a small fraction of ions, large-amplitude localized spatiotemporal structures (light bullets) can be readily generated and sustained. These light bullets are found to be exceptionally robust: they can emerge from a large variety of initial field distributions and are remarkably stable.

  17. Copper plasmonics and catalysis: role of electron-phonon interactions in dephasing localized surface plasmons

    NASA Astrophysics Data System (ADS)

    Sun, Qi-C.; Ding, Yuchen; Goodman, Samuel M.; H. Funke, Hans; Nagpal, Prashant

    2014-10-01

    Copper metal can provide an important alternative for the development of efficient, low-cost and low-loss plasmonic nanoparticles, and selective nanocatalysts. However, poor chemical stability and lack of insight into photophysics and plasmon decay mechanisms has impeded study. Here, we use smooth conformal ALD coating on copper nanoparticles to prevent surface oxidation, and study dephasing time for localized surface plasmons on different sized copper nanoparticles. Using dephasing time as a figure of merit, we elucidate the role of electron-electron, electron-phonon, impurity, surface and grain boundary scattering on the decay of localized surface plasmon waves. Using our quantitative analysis and different temperature dependent measurements, we show that electron-phonon interactions dominate over other scattering mechanisms in dephasing plasmon waves. While interband transitions in copper metal contributes substantially to plasmon losses, tuning surface plasmon modes to infrared frequencies leads to a five-fold enhancement in the quality factor. These findings demonstrate that conformal ALD coatings can improve the chemical stability for copper nanoparticles, even at high temperatures (>300 °C) in ambient atmosphere, and nanoscaled copper is a good alternative material for many potential applications in nanophotonics, plasmonics, catalysis and nanoscale electronics.Copper metal can provide an important alternative for the development of efficient, low-cost and low-loss plasmonic nanoparticles, and selective nanocatalysts. However, poor chemical stability and lack of insight into photophysics and plasmon decay mechanisms has impeded study. Here, we use smooth conformal ALD coating on copper nanoparticles to prevent surface oxidation, and study dephasing time for localized surface plasmons on different sized copper nanoparticles. Using dephasing time as a figure of merit, we elucidate the role of electron-electron, electron-phonon, impurity, surface and grain

  18. Current drive due to localized electron cyclotron power deposition in DIII-D

    SciTech Connect

    Harvey, R. W.; Lin-Liu, Y. R.; Sauter, O.; Smirnov, A. P.; Luce, T. C.; Prater, R.

    1999-09-20

    Due to spatial localization of electron cyclotron wave injection in DIII-D, electrons heated in an off-axis region must toroidally transit the tokamak 25-50 times before re-entering the heating region. This distance is of the order of the mean free path. The effect of such RF localization is simulated with a time-dependent Fokker-Planck code which is 2D-in-velocity, 1D-in-space-along-B, and periodic in space. An effective parallel electric field arises to maintain continuity of the driven current. Somewhat suprisingly, the localized current drive efficiency remains equal to that for a uniform medium. (c) 1999 American Institute of Physics.

  19. On-site screened Coulomb interactions for localized electrons in transition metal oxides and defect systems

    NASA Astrophysics Data System (ADS)

    Shih, Bi-Ching; Zhang, Peihong; Department of Physics Team

    2011-03-01

    Electronic and structural properties of strongly correlated material systems are largely determined by the strength of the on-site Coulomb interaction. Theoretical models devised to capture the physics of strongly correlated materials usually involve screened Coulomb interactions as adjustable parameters. We present first-principles results for the screened on-site Coulomb and exchange energy for transition metal oxides. The dielectric screening is calculated within the random phase approximation and the localized electrons are represented by maximally localized Wannier functions. We further extend our study to calculate on-site Coulomb interactions for localized defect states in semiconductors. We acknowledge the computational support provided by the Center for Computational Research at the University at Buffalo, SUNY. This work is supported by the National Science Foundation under Grant No. DMR-0946404 and by the Department of Energy under Grant No. DE-SC0002623.

  20. Distinct local electronic structure and magnetism for Mn in amorphous Si and Ge

    SciTech Connect

    Zeng, Li; Cao, J. X.; Helgren, E.; Karel, J.; Arenholz, E.; Ouyang, Lu; Smith, David J.; Wu, R. Q.; Hellman, F.

    2010-06-01

    Transition metals such as Mn generally have large local moments in covalent semiconductors due to their partially filled d shells. However, Mn magnetization in group-IV semiconductors is more complicated than often recognized. Here we report a striking crossover from a quenched Mn moment (<0.1 {mu}{sub B}) in amorphous Si (a-Si) to a large distinct local Mn moment ({ge}3{mu}{sub B}) in amorphous Ge (a-Ge) over a wide range of Mn concentrations (0.005-0.20). Corresponding differences are observed in d-shell electronic structure and the sign of the Hall effect. Density-functional-theory calculations show distinct local structures, consistent with different atomic density measured for a-Si and a-Ge, respectively, and the Mn coordination number N{sub c} is found to be the key factor. Despite the amorphous structure, Mn in a-Si is in a relatively well-defined high coordination interstitial type site with broadened d bands, low moment, and electron (n-type) carriers, while Mn in a-Ge is in a low coordination substitutional type site with large local moment and holes (p-type) carriers. Moreover, the correlation between N{sub c} and the magnitude of the local moment is essentially independent of the matrix; the local Mn moments approach zero when N{sub c} > 7 for both a-Si and a-Ge.

  1. Rapid local acceleration of relativistic radiation-belt electrons by magnetospheric chorus.

    PubMed

    Thorne, R M; Li, W; Ni, B; Ma, Q; Bortnik, J; Chen, L; Baker, D N; Spence, H E; Reeves, G D; Henderson, M G; Kletzing, C A; Kurth, W S; Hospodarsky, G B; Blake, J B; Fennell, J F; Claudepierre, S G; Kanekal, S G

    2013-12-19

    Recent analysis of satellite data obtained during the 9 October 2012 geomagnetic storm identified the development of peaks in electron phase space density, which are compelling evidence for local electron acceleration in the heart of the outer radiation belt, but are inconsistent with acceleration by inward radial diffusive transport. However, the precise physical mechanism responsible for the acceleration on 9 October was not identified. Previous modelling has indicated that a magnetospheric electromagnetic emission known as chorus could be a potential candidate for local electron acceleration, but a definitive resolution of the importance of chorus for radiation-belt acceleration was not possible because of limitations in the energy range and resolution of previous electron observations and the lack of a dynamic global wave model. Here we report high-resolution electron observations obtained during the 9 October storm and demonstrate, using a two-dimensional simulation performed with a recently developed time-varying data-driven model, that chorus scattering explains the temporal evolution of both the energy and angular distribution of the observed relativistic electron flux increase. Our detailed modelling demonstrates the remarkable efficiency of wave acceleration in the Earth's outer radiation belt, and the results presented have potential application to Jupiter, Saturn and other magnetized astrophysical objects. PMID:24352287

  2. Local electron heating in the Io plasma torus associated with Io: the HISAKI observation

    NASA Astrophysics Data System (ADS)

    Tsuchiya, F.; Yoshioka, K.; Kimura, T.; Murakami, G.; Kagitani, M.; Yamazaki, A.; Kasaba, Y.; Sakanoi, T.; Yoshikawa, I.; Nozawa, H.

    2014-12-01

    Io-correlated brightness change in Io plasma torus (IPT) has been discovered by Voyager and show an evidence of local electron heating around Io. However, the amount of observation data is still limited to investigate its detail properties. In addition, the clear Io-correlated change has not been detected by EUVE and Cassini observations. Cause of the Io-correlated effect is still open issue. The HISAKI satellite was launched on Sep. 14, 2013 and started observation of IPT and Jovian aurora for more than two months since the end of Dec. 2013. EUV spectrograph onboard the HISAKI satellite covers wavelength range from 55 to 145 nm, a wide slit which had a field of view of 400 x 140 arc-second was chosen to measure radial distribution and time variation of IPT. Observation of IPT with HISAKI showed clear Io-correlated brightness change since the Voyager observation. The amplitude of the periodic variation associated with Io's orbital period was found. It also showed long-term variation during the HISAKI's observation period. Through the observation period, the amplitude was larger in the short wavelength than in long wavelength. The wavelength dependence suggests significant electron heating and/or hot electron production. The Io phase dependence shows that bright region is located just downstream of Io. These are evidence of local electron heating around/downstream of Io and consistent with the Voyager result. The brightness also depends on system-III longitude and has local maximum around 120 and 300 degrees. Based on an empirical model of IPT, electron density at Io also shows maxima around the same longitudes. This suggests that the electron heating process is related with plasma density at Io. Candidate mechanisms which are responsible for the electron heating will be discussed.

  3. Stabilization of tearing modes in DIII-D by localized electron cyclotron current drive

    NASA Astrophysics Data System (ADS)

    Luce, T. C.; La Haye, R. J.; Humphreys, D. A.; Petty, C. C.; Prater, R.

    2001-10-01

    Tearing modes have been shown to limit β and confinement in conventional ELMing H-mode tokamak regimes. The tearing modes grow from a "seed" island due to the destabilizing effect of pressure flattening in the island leading to a reduction in the local bootstrap current. Recent experiments on the DIII-D tokamak have demonstrated stabilization of m=3/n=2 tearing modes in the presence of sawteeth through localized electron cyclotron current drive (ECCD). Variation of the deposition location indicates the ECCD remains localized despite the beam traversing an ELMing edge. The effect of the ECCD on the mode is consistent with predictions that the ECCD must be within the island for stabilization. The calculated EC current density (JEC) is greater than the calculated local bootstrap current density (JBS) also in accord with predictions. A closed-loop feedback scheme has been successfully operated for the first time using position control and magnetic signals as the actuator and sensor, respectively.

  4. Localization of electronic states in chain models based on real DNA sequence

    NASA Astrophysics Data System (ADS)

    Yamada, Hiroaki

    2004-11-01

    We investigate the localization property of an electron in the disordered two- and three-chain systems (ladder model) with long-range correlation as a simple model for electronic property in a double strand of DNA. The chains are constructed by repetition of the sugar-phosphate sites, and the inter-chain hopping at the sugar sites come from nucleotide pairs, i.e., A- T or G- C pairs. It has been found that some DNA sequences have long-range correlation. In this Letter we investigate the localization properties of the electronic states in some actual DNA sequences such as bacteriophages of Escherichia coli, human chromosome 22 and histone protein. We will present some numerical results for the Lyapunov exponent (inverse localization length) of the wave function in the cases in comparison to the results for artificial sequence generated by an asymmetric modified Bernoulli map. It is shown that the correlation and asymmetry of the sequence affect on the localization in both the artificial and the real DNA sequences.

  5. First-Principles Theory of Momentum Dependent Local Ansatz Approach to Correlated Electron System

    NASA Astrophysics Data System (ADS)

    Chandra, Sumal; Kakehashi, Yoshiro

    2016-06-01

    We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the Rayleigh-Schrödinger perturbation theory in the weak correlation limit, and describes quantitatively the ground state and related low-energy excitations in solids. The theory has been applied to the paramagnetic Fe. The role of electron correlations on the energy, charge fluctuations, amplitude of local moment, momentum distribution functions, as well as the mass enhancement factor in Fe has been examined as a function of Coulomb interaction strength. It is shown that the inter-orbital charge-charge correlations between d electrons make a significant contribution to the correlation energy and charge fluctuations, while the intra-orbital and inter-orbital spin-spin correlations make a dominant contribution to the amplitude of local moment and the mass enhancement in Fe. Calculated partial mass enhancements are found to be 1.01, 1.01, and 3.33 for s, p, and d electrons, respectively. The averaged mass enhancement 1.65 is shown to be consistent with the experimental data as well as the recent results of theoretical calculations.

  6. First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach

    NASA Astrophysics Data System (ADS)

    Kim, Sejoong; Marzari, Nicola

    2013-06-01

    We present a first-principles approach for inelastic quantum transport calculations based on maximally localized Wannier functions. Electronic-structure properties are obtained from density-functional theory in a plane-wave basis, and electron-vibration coupling strengths and vibrational properties are determined with density-functional perturbation theory. Vibration-induced inelastic transport properties are calculated with nonequilibrium Green's function techniques; since these are based on a localized orbital representation we use maximally localized Wannier functions. Our formalism is applied first to investigate inelastic transport in a benzene molecular junction connected to monoatomic carbon chains. In this benchmark system the electron-vibration self-energy is calculated either in the self-consistent Born approximation or by lowest-order perturbation theory. It is observed that upward and downward conductance steps occur, which can be understood using multieigenchannel scattering theory and symmetry conditions. In a second example, where the monoatomic carbon chain electrode is replaced with a (3,3) carbon nanotube, we focus on the nonequilibrium vibration populations driven by the conducting electrons using a semiclassical rate equation and highlight and discuss in detail the appearance of vibrational cooling as a function of bias and the importance of matching the vibrational density of states of the conductor and the leads to minimize joule heating and breakdown.

  7. K8(K5F)U6Si8O40: An Intergrowth Uranyl Silicate.

    PubMed

    Morrison, Gregory; Tran, T Thao; Halasyamani, P Shiv; Zur Loye, Hans-Conrad

    2016-04-01

    Single crystals of K8(K5F)U6Si8O40 were grown from a mixed alkali halide flux. K8(K5F)U6Si8O40 is the first intergrowth uranyl silicate, being composed of alternating slabs related to two previously reported uranyl silicates: Cs2USiO6 and [Na9F2][(UO2)(UO2)2(Si2O7)2]. It exhibits intense luminescence, which is influenced by the [(UO2)2O] dimers present in the structure. PMID:26974872

  8. An efficient implementation of the localized operator partitioning method for electronic energy transfer

    SciTech Connect

    Nagesh, Jayashree; Brumer, Paul; Izmaylov, Artur F.

    2015-02-28

    The localized operator partitioning method [Y. Khan and P. Brumer, J. Chem. Phys. 137, 194112 (2012)] rigorously defines the electronic energy on any subsystem within a molecule and gives a precise meaning to the subsystem ground and excited electronic energies, which is crucial for investigating electronic energy transfer from first principles. However, an efficient implementation of this approach has been hindered by complicated one- and two-electron integrals arising in its formulation. Using a resolution of the identity in the definition of partitioning, we reformulate the method in a computationally efficient manner that involves standard one- and two-electron integrals. We apply the developed algorithm to the 9 − ((1 − naphthyl) − methyl) − anthracene (A1N) molecule by partitioning A1N into anthracenyl and CH{sub 2} − naphthyl groups as subsystems and examine their electronic energies and populations for several excited states using configuration interaction singles method. The implemented approach shows a wide variety of different behaviors amongst the excited electronic states.

  9. Local generation of the strahl in the solar wind electrons via whistler instability

    NASA Astrophysics Data System (ADS)

    Seough, J.; Nariyuki, Y.; Yoon, P. H.; Saito, S.

    2015-12-01

    The present study put forth a possible explanation for the formation of the strahl component in the measured solar wind electron velocity distribution functions (VDFs). Based upon the observational fact that in the collisionless plasmas, the halo electrons possess a net drift speed with respect to the core, the present study carries out one-dimensional particle-in-cell simulation of the whistler instability driven by the anisotropic core in the presence of the isotropic drifting halo electrons. Pitch angle scattering of the halo electrons occurs by the enhanced whistler waves. The pitch angle scattering primarily affects the halo moving in the field-aligned direction, resulting in pitch angle diffusion across 90o gap in velocity space through nonlinear scattering process. This non-resonant interaction is accompanied by the reduction in a net drift speed of the halo, distinguishing the strahl feature from the halo electrons. Consequently, the remaining portion of the field-aligned moving halo, which is not affected by pitch angle scattering, simply appears to form the strahl in the electron velocity distribution. The core-halo-strahl feature shown in the numerical result is consistent with the observed electron VDF in the solar wind. The present scenario of local generation of the strahl suggests the new idea that the halo and strahl components might actually be one and the same, except that the strahl might simply be the remnant of pitch angle scattering of the anti-sunward moving halo by the whistler instability.

  10. Generation of Localized Noninductive Current by Electron Cyclotron Waves on the DIII-D Tokamak

    SciTech Connect

    Luce, T. C.; Lin-Liu, Y. R.; Harvey, R. W.; Giruzzi, G.; Politzer, P. A.; Rice, B. W.; Lohr, J. M.; Petty, C. C.; Prater, R.

    1999-11-29

    Localized currents due to electron cyclotron current drive have been measured for the first time in experiments on the DIII-D tokamak. The location of driven current in the plasma has been varied from near the center of the tokamak out to half of the minor radius. The measured current drive efficiency agrees with quasilinear Fokker-Planck calculations near the center and exceeds the predicted value with increasing minor radius. Reduction of the trapped electron fraction due to finite collisionality is a leading candidate to explain the discrepancy. (c) 1999 The American Physical Society.

  11. Submicron sensors of local electric field with single-electron resolution at room temperature

    NASA Astrophysics Data System (ADS)

    Barbolina, I. I.; Novoselov, K. S.; Morozov, S. V.; Dubonos, S. V.; Missous, M.; Volkov, A. O.; Christian, D. A.; Grigorieva, I. V.; Geim, A. K.

    2006-01-01

    We describe probes of a local electric field, which are capable of detecting an electric charge as small as the charge of one electron e, operational under ambient conditions and having a spatial resolution down to 100nm. The submicron-sized probes were made from a high-density high-mobility two-dimensional electron gas, which is sensitive to the presence of electric charges near its surface. We demonstrate the possibility of using such microprobes for life-science applications by measuring an electric response of individual yeast cells to abrupt changes in their environment.

  12. Conductive atomic force microscopy study of local electronic transport in ZnTe thin films

    SciTech Connect

    Kshirsagar, Sachin D.; Krishna, M. Ghanashyam; Tewari, Surya P.

    2013-02-05

    ZnTe thin films obtained by the electron beam evaporation technique were subjected to thermal annealing at 500 Degree-Sign C for 2 hours. The as deposited films were amorphous but transformed to the crystalline state under influence of the thermal treatment. There is increase in optical absorption due to the heat treatment caused by increase in free carrier concentration. Conductive atomic force microscopy shows the presence of electronic inhomogeneities in the films. This is attributed to local compositional variations in the films. I-V analysis in these systems indicates formation of Schottky junction at the metal semiconductor (M-S) interface.

  13. Electron affinities for rare gases and some actinides from local-spin-density-functional theory

    SciTech Connect

    Guo, Y.; Wrinn, M.C.; Whitehead, M.A. )

    1989-12-01

    The negative ions of the rare gases (He, Ne, Ar, Kr, Xe, and Rn) and some actinides (Pu, Am, Bk, Cf, and Es) have been calculated self-consistently by the generalized exchange local-spin-density-functional theory with self-interaction correction and correlation. The electron affinities were obtained as the differences between the statistical total energies of the negative ions and neutral atoms; the electron affinities were positive around several millirydbergs. Consequently, the negative ions are predicted stable for the rare gases and actinides.

  14. Second Line of Defense: Electronic Maintenance Reports, Local Maintenance Provider User Guide, Rev. 3

    SciTech Connect

    Leigh, Richard J.

    2012-09-01

    The Electronic Maintenance Report forms allow Local Maintenance Providers (LMP) and other program staff to enter maintenance information into a simple and secure system. This document describes the features and information required to complete the Maintenance Report forms. It is expected that all Corrective Maintenance Reports from LMPs will be submitted electronically into the SLD Portal. As an exception (e.g., when access to the SLD Portal is unavailable), Maintenance Reports can be submitted via a secure Adobe PDF form available through the Sustainability Manager assigned to each country.

  15. Localize.pytom: a modern webserver for cryo-electron tomography.

    PubMed

    Hrabe, Thomas

    2015-07-01

    Localize.pytom, available through http://localize.pytom.org is a webserver for the localize module in the PyTom package. It is a free website and open to all users and there is no login requirement. The server accepts tomograms as they are imaged and reconstructed by Cryo-Electron Tomography (CET) and returns densities and coordinates of candidate-macromolecules in the tomogram. Localization of macromolecules in cryo-electron tomograms is one of the key procedures to unravel structural features of imaged macromolecules. Positions of localized molecules are further used for structural analysis by single particle procedures such as fine alignment, averaging and classification. Accurate localization can be furthermore used to generate molecular atlases of whole cells. Localization uses a cross-correlation-based score and requires a reference volume as input. A reference can either be a previously detected macromolecular structure or extrapolated on the server from a specific PDB chain. Users have the option to use either coarse or fine angular sampling strategies based on uniformly distributed rotations and to accurately compensate for the CET common 'Missing Wedge' artefact during sampling. After completion, all candidate macromolecules cut out from the tomogram are available for download. Their coordinates are stored and available in XML format, which can be easily integrated into successive analysis steps in other software. A pre-computed average of the first one hundred macromolecules is also available for immediate download, and the user has the option to further analyse the average, based on the detected score distribution in a novel web-density viewer. PMID:25934806

  16. Localize.pytom: a modern webserver for cryo-electron tomography

    PubMed Central

    Hrabe, Thomas

    2015-01-01

    Localize.pytom, available through http://localize.pytom.org is a webserver for the localize module in the PyTom package. It is a free website and open to all users and there is no login requirement. The server accepts tomograms as they are imaged and reconstructed by Cryo-Electron Tomography (CET) and returns densities and coordinates of candidate-macromolecules in the tomogram. Localization of macromolecules in cryo-electron tomograms is one of the key procedures to unravel structural features of imaged macromolecules. Positions of localized molecules are further used for structural analysis by single particle procedures such as fine alignment, averaging and classification. Accurate localization can be furthermore used to generate molecular atlases of whole cells. Localization uses a cross-correlation-based score and requires a reference volume as input. A reference can either be a previously detected macromolecular structure or extrapolated on the server from a specific PDB chain. Users have the option to use either coarse or fine angular sampling strategies based on uniformly distributed rotations and to accurately compensate for the CET common ‘Missing Wedge’ artefact during sampling. After completion, all candidate macromolecules cut out from the tomogram are available for download. Their coordinates are stored and available in XML format, which can be easily integrated into successive analysis steps in other software. A pre-computed average of the first one hundred macromolecules is also available for immediate download, and the user has the option to further analyse the average, based on the detected score distribution in a novel web-density viewer. PMID:25934806

  17. Dissociative electron attachment to the H2O molecule II: nucleardynamics on coupled electronic surfaces within the local complexpotential model

    SciTech Connect

    Haxton, Daniel J.; Rescigno, Thomas N.; McCurdy, C. William

    2006-12-21

    We report the results of a first-principles study of dissociative electron attachment (DEA) to H{sub 2}O. The cross sections were obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by using the multi-configuration time-dependent Hartree method. The calculations employ our previously obtained global, complex-valued, potential energy surfaces for the three ({sup 2}B{sub 1}, {sup 2}A{sub 1}, and {sup 2}B{sub 2}) electronic Feshbach resonances involved in this process. These three metastable states of H{sub 2}O{sup -} undergo several degeneracies, and we incorporate both the Renner-Teller coupling between the {sup 2}B{sub 1} and {sup 2}A{sub 1} states, as well as the conical intersection between the {sup 2}A{sub 1} and {sup 2}B{sub 2} states, into our treatment. The nuclear dynamics are inherently multi-dimensional and involve branching between different final product arrangements as well as extensive excitation of the diatomic fragment. Our results successfully mirror the qualitative features of the major fragment channels observed, but are less successful in reproducing the available results for some of the minor channels. We comment on the applicability of the local complex potential model to such a complicated resonant system.

  18. Localized itinerant electrons and unique magnetic properties of SrRu2O6

    NASA Astrophysics Data System (ADS)

    Streltsov, S.; Mazin, I. I.; Foyevtsova, K.

    2015-10-01

    SrRu2O6 has unique magnetic properties. It is characterized by a very high Néel temperature, despite its quasi-two-dimensional structure, and has a magnetic moment more than twice reduced compared to the formal ionic count. First-principles calculations show that only an ideal Néel ordering in the Ru plane is possible, with no other metastable magnetic solutions, and, highly unusually, yield dielectric gaps for both antiferromagnetic and nonmagnetic states. We demonstrate that this strange behavior is the result of the formation of very specific electronic objects, recently suggested for a geometrically similar Na2IrO3 compound, whereby each electron is well localized on a particular Ru6 hexagon, and completely delocalized over the corresponding six Ru sites, thus making the compound both strongly localized and highly itinerant.

  19. Pou5f1 contributes to dorsoventral patterning by positive regulation of vox and modulation of fgf8a expression.

    PubMed

    Belting, Heinz-Georg; Wendik, Björn; Lunde, Karen; Leichsenring, Manuel; Mössner, Rebecca; Driever, Wolfgang; Onichtchouk, Daria

    2011-08-15

    Pou5f1/Oct-4 in mice is required for maintenance of embryonic pluripotent cell populations. Zebrafish pou5f1 maternal-zygotic mutant embryos (spiel ohne grenzen; MZspg) lack endoderm and have gastrulation and dorsoventral patterning defects. A contribution of Pou5f1 to the control of bmp2b, bmp4 and vox expression has been suggested, however the mechanisms remained unclear and are investigated in detail here. Low-level overexpression of a Pou5f1-VP16 activator fusion protein can rescue dorsalization in MZspg mutants, indicating that Pou5f1 acts as a transcriptional activator during dorsoventral patterning. Overexpression of larger quantities of Pou5f1-VP16 can ventralize wild-type embryos, while overexpression of a Pou5f1-En repressor fusion protein can dorsalize embryos. Lack of Pou5f1 causes a transient upregulation of fgf8a expression after mid-blastula transition, providing a mechanism for delayed activation of bmp2b in MZspg embryos. Overexpression of the Pou5f1-En repressor induces fgf8, suggesting an indirect mechanism of Pou5f1 control of fgf8a expression. Transcription of vox is strongly activated by Pou5f1-VP16 even when translation of zygotically expressed transcripts is experimentally inhibited by cycloheximide. In contrast, bmp2b and bmp4 are not activated under these conditions. We show that Pou5f1 binds to phylogenetically conserved Oct/Pou5f1 sites in the vox promoter, both in vivo (ChIP) and in vitro. Our data reveals a set of direct and indirect interactions of Pou5f1 with the BMP dorsoventral patterning network that serve to fine-tune dorsoventral patterning mechanisms and coordinate patterning with developmental timing. PMID:21621531

  20. Anomalous organic magnetoresistance from competing carrier-spin-dependent interactions with localized electronic and nuclear spins

    NASA Astrophysics Data System (ADS)

    Flatté, Michael E.

    Transport of carriers through disordered electronic energy landscapes occurs via hopping or tunneling through various sites, and can enhance the effects of carrier spin dynamics on the transport. When incoherent hopping preserves the spin orientation of carriers, the magnetic-field-dependent correlations between pairs of spins influence the charge conductivity of the material. Examples of these phenomena have been identified in hopping transport in organic semiconductors and colloidal quantum dots, as well as tunneling through oxide barriers in complex oxide devices, among other materials. The resulting room-temperature magnetic field effects on the conductivity or electroluminescence require external fields of only a few milliTesla. These magnetic field effects can be dramatically modified by changes in the local spin environment. Recent theoretical and experimental work has identified a regime for low-field magnetoresistance in organic semiconductors in which the spin-relaxing effects of localized nuclear spins and electronic spins interfere1. The regime is studied experimentally by the controlled addition of localized electronic spins, through the addition of a stable free radical (galvinoxyl) to a material (MEH-PPV) that exhibits substantial room-temperature magnetoresistance (20 initially suppressed by the doping, as the localized electronic spin mixes one of the two spins whose correlation controls the transport. At intermediate doping, when one spin is fully decohered but the other is not, there is a regime where the magnetoresistance is insensitive to the doping level. For much greater doping concentrations the magnetoresistance is fully suppressed as both spins that control the charge conductivity of the material are mixed. The behavior is described within a theoretical model describing the effect of carrier spin dynamics on the current. Generalizations to amorphous and other disordered crystalline semiconductors will also be described. This work was

  1. Electrostatic multipoles created by electron localized in narrow-band cylindrical nanolayer

    NASA Astrophysics Data System (ADS)

    Amirkhanyan, Sergey; Kazaryan, Eduard; Sarkisyan, Hayk

    2016-01-01

    The problem of definition and control of electrostatic field, created by electron, localized in cylindrical nanolayer from InSb is considered. The average values of quadrupole and dipole moments have been calculated and the appropriate corrections in the potential and the electric field strength have been found. The obtained results can be applied in singleelectron transistors, where role of the active functional element will play an InSb cylindrical quantum layer.

  2. Effect of diagonal disorder on the upper critical field of the local electron pair system

    NASA Astrophysics Data System (ADS)

    Li, Yan-Min; Zhang, Li-Yuan

    1989-06-01

    The effect of diagonal disorder on the upper critical magnetic field (Hc2) of the local electron pair system is studied in the framework of the mean-field approximation. It is found that the disorder strongly perturbs the temperature dependences of Hc2. The theoretical calculations are also compared with experimental Hc2 data on the heavy fermion superconductors CeCu2Si2 and UPt3. Similar temperature dependences are found.

  3. EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions

    NASA Astrophysics Data System (ADS)

    Noffsinger, Jesse; Giustino, Feliciano; Malone, Brad D.; Park, Cheol-Hwan; Louie, Steven G.; Cohen, Marvin L.

    2010-12-01

    EPW ( Electron- Phonon coupling using Wannier functions) is a program written in Fortran90 for calculating the electron-phonon coupling in periodic systems using density-functional perturbation theory and maximally localized Wannier functions. EPW can calculate electron-phonon interaction self-energies, electron-phonon spectral functions, and total as well as mode-resolved electron-phonon coupling strengths. The calculation of the electron-phonon coupling requires a very accurate sampling of electron-phonon scattering processes throughout the Brillouin zone, hence reliable calculations can be prohibitively time-consuming. EPW combines the Kohn-Sham electronic eigenstates and the vibrational eigenmodes provided by the Quantum ESPRESSO package (see Giannozzi et al., 2009 [1]) with the maximally localized Wannier functions provided by the wannier90 package (see Mostofi et al., 2008 [2]) in order to generate electron-phonon matrix elements on arbitrarily dense Brillouin zone grids using a generalized Fourier interpolation. This feature of EPW leads to fast and accurate calculations of the electron-phonon coupling, and enables the study of the electron-phonon coupling in large and complex systems. Program summaryProgram title: EPW Catalogue identifier: AEHA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHA_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU Public License No. of lines in distributed program, including test data, etc.: 304 443 No. of bytes in distributed program, including test data, etc.: 1 487 466 Distribution format: tar.gz Programming language: Fortran 90 Computer: Any architecture with a Fortran 90 compiler Operating system: Any environment with a Fortran 90 compiler Has the code been vectorized or parallelized?: Yes, optimized for 1 to 64 processors RAM: Heavily system dependent, as small as a few MB Supplementary material: A copy of the "EPW/examples" directory

  4. The effect of electron localization on the electronic structure and migration barrier of oxygen vacancies in rutile.

    PubMed

    Zhu, Linggang; Hu, Qing-Miao; Yang, Rui

    2014-02-01

    By applying the on-site Coulomb interaction (Hubbard term U) to the Ti d orbital, the influence of electron localization on the electronic structure as well as the transport of oxygen vacancies (VO) in rutile was investigated. With U = 4.5 eV, the positions of defect states in the bandgap were correctly reproduced. The unbonded electrons generated by taking out one neutral oxygen atom are spin parallel and mainly localized on the Ti atoms near VO, giving rise to a magnetic moment of 2 μB, in agreement with the experimental finding. With regard to the migration barrier of VO, surprisingly, we found that U = 4.5 eV only changed the value of the energy barrier by ±0.15 eV, depending on the diffusion path. The most probable diffusion path (along [110]) is the same as that calculated by using the traditional GGA functional. To validate the GGA + U method itself, a hybrid functional with a smaller supercell was used, and the trend of the more probable diffusion path was not changed. In this regard, the traditional GGA functional might still be reliable in the study of intrinsic-defect transportation in rutile. Analyzing the atomic distortion and density of states of the transition states for different diffusion paths, we found that the anisotropy of the diffusion could be rationalized according to the various atomic relaxations and the different positions of the valence bands relative to the Fermi level of the transition states. PMID:24441015

  5. Local Structure, Electronic Behavior, and Electrocatalytic Reactivity of CO-Reduced Platinum-Iron Oxide Nanoparticles

    SciTech Connect

    Duchesne, Paul N.; Chen, Guangxu; Zheng, Nanfeng; Zhang, Peng

    2014-02-18

    A series of platinum–iron oxide nanoparticles was synthesized using a “clean” CO-reduction method that employed different ratios of Pt-Fe precursor salts in oleylamine at elevated temperatures. High-resolution transmission electron microscopy (HRTEM) and energy-dispersive X-ray spectroscopy (EDS) studies revealed that nearly monodisperse (i.e., with relative standard deviations of less than 15%) nanoparticles with mean diameters of 3.5–4.4 nm and varied elemental compositions (Pt54Fe46 Pt70Fe30, and Pt87Fe13) were obtained. X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) measurements at the Pt L3- and Fe K-edges revealed that these nanoparticles all consisted of a Pt core with amorphous iron oxide on the surface. Furthermore, it was observed that the local structure (e.g., Pt–Pt bond distance and coordination number) and electronic behavior of the Pt–FeO nanoparticles (e.g., Pt d electron density and Fe valence state) are dependent on the Pt-Fe precursor ratios used in their synthesis. Quantum mechanical ab initio calculations were employed to interpret the results from X-ray spectroscopy and help elucidate the relationships between local structure and electronic properties in the nanoparticle samples. Finally, the surface reactivity of these nanoparticles in the oxygen reduction reaction (ORR) was explored, demonstrating higher electrocatalytic activity for all three platinum–iron oxide samples in comparison with a commercial Pt catalyst. The surface reactivity was also found to be sensitive to the Pt-Fe ratios of the nanoparticles and could be correlated with their local structure and electronic behavior.

  6. Local, global and electronic structure of supported gold nanoclusters determined by EXAFS, XRD and XPS methods

    NASA Astrophysics Data System (ADS)

    Aldea, Nicolae; Rednic, Vasile; Pintea, Stelian; Marginean, Petru; Barz, Bogdan; Gluhoi, Andreea; Nieuwenhuys, Bernard E.; Neumann, Manfred; Yaning, Xie; Matei, Florica

    2009-07-01

    We analyze gold nanoclusters as supported catalysts by extended X-ray absorption fine structure, X-ray diffraction and X-ray photoelectron spectroscopy in order to determine their local, global and electronic structure. The present study points out a strong deformation of the local structure of the metal due to its interaction with oxide supports. We determine the particle size distribution and microstrain functions of the Au nanoclusters by X-ray diffraction method. Based on X-ray absorption fine structure spectroscopy analysis we show that the entire local structure of the investigated systems is strongly distorted regarding the average Au-Au coordination number. The distances between atoms are practically the same as standard Au foil. The strong metal-support interaction is confirmed by the change in shape of the electron transition probability densities that appear in the Au L III-edge. From XPS investigations we find electronic states corresponding to gold as well as to the oxide supports.

  7. Charge localization in a layer induced by electron-phonon interaction: application to transient polaron formation

    NASA Astrophysics Data System (ADS)

    Li, Guangqi; Movaghar, Bijan

    2015-06-01

    We describe electron transfer and localization in a finite two-dimensional transporting layer (15 × 15) using a tight binding Hamiltonian where each site is coupled to phonons. For a narrow electronic band, a polaron is formed with a population that peaks in the middle of the layer and exhibits a concomitant energy lowering. A "local defect" can be simulated by lowering or raising the corresponding site energy. As an example, if we put the defect in one corner, the consequence is that the electron population builds up a polaron which is repelled from this region. The model has been applied to describe the experimentally observed real time polaron formation process in organic layers and in particular in the surface bands of ice-covered metal. We simulate the polaron formation, population distribution and energy relaxation in time. We also investigate the effect of local fluctuations on polaron formation. The formalism can be generalized to excitonic trapping, and has many potential applications. Supplementary material in the form of one pdf file available from the Journal web page at: http://dx.doi.org/10.1140/epjb/e2015-60258-3.

  8. Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method

    NASA Astrophysics Data System (ADS)

    DePrince, A. Eugene; Mazziotti, David A.

    2010-01-01

    The parametric variational two-electron reduced-density-matrix (2-RDM) method is applied to computing electronic correlation energies of medium-to-large molecular systems by exploiting the spatial locality of electron correlation within the framework of the cluster-in-molecule (CIM) approximation [S. Li et al., J. Comput. Chem. 23, 238 (2002); J. Chem. Phys. 125, 074109 (2006)]. The 2-RDMs of individual molecular fragments within a molecule are determined, and selected portions of these 2-RDMs are recombined to yield an accurate approximation to the correlation energy of the entire molecule. In addition to extending CIM to the parametric 2-RDM method, we (i) suggest a more systematic selection of atomic-orbital domains than that presented in previous CIM studies and (ii) generalize the CIM method for open-shell quantum systems. The resulting method is tested with a series of polyacetylene molecules, water clusters, and diazobenzene derivatives in minimal and nonminimal basis sets. Calculations show that the computational cost of the method scales linearly with system size. We also compute hydrogen-abstraction energies for a series of hydroxyurea derivatives. Abstraction of hydrogen from hydroxyurea is thought to be a key step in its treatment of sickle cell anemia; the design of hydroxyurea derivatives that oxidize more rapidly is one approach to devising more effective treatments.

  9. Analysis of the Tank 5F Feed and Bleed Residual Solids

    SciTech Connect

    Poirier, M.; Diprete, D.: Coleman, C.; Washington, A.

    2011-07-07

    Savannah River Remediation (SRR) is preparing Tank 5F for closure. As part of Tank 5F Closure Mechanical Cleaning, SRR conducted a 'Feed and Bleed' process in Tank 5F. Following this 'Feed and Bleed' Mechanical Cleaning in Tank 5F, SRR collected two tank heel samples (referred to as sample 1 and sample 2) under Riser 5 to determine the composition of the material remaining in the tanks. This document describes sample analysis results. The conclusions from this analysis follow. (1) The anions measured all had a concentration less than 250 mg/kg, except for oxalate, which had a concentration of 2100-2400 mg/kg. (2) The measured cations with the highest concentration were iron (432,000-519,000 mg/kg), nickel (54,600-69,300 mg/kg), and manganese (35,200-42,100 mg/kg). All other cations measured less than 13,000 mg/kg. (3) The radionuclides present in the highest concentration are {sup 90}Sr (3.0 x 10{sup 10} dpm/g), {sup 137}Cs (6.8 x 10{sup 8} dpm/g), and {sup 241}Am (1.4 x 10{sup 8} - 1.8 x 10{sup 8} dpm/g). (4) The particle size analysis shows a large fraction of particles greater than 100 {micro}.

  10. 26 CFR 5f.103-2 - Public approval of industrial development bonds.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 26 Internal Revenue 14 2013-04-01 2013-04-01 false Public approval of industrial development bonds... RESPONSIBILITY ACT OF 1982 § 5f.103-2 Public approval of industrial development bonds. (a) General rule. An industrial development bond (within the meaning of § 1.103-7(b)(1) issued after December 31, 1982, shall...

  11. 26 CFR 5f.103-2 - Public approval of industrial development bonds.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 26 Internal Revenue 14 2012-04-01 2012-04-01 false Public approval of industrial development bonds... RESPONSIBILITY ACT OF 1982 § 5f.103-2 Public approval of industrial development bonds. (a) General rule. An industrial development bond (within the meaning of § 1.103-7(b)(1) issued after December 31, 1982, shall...

  12. 26 CFR 5f.103-2 - Public approval of industrial development bonds.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 26 Internal Revenue 14 2011-04-01 2010-04-01 true Public approval of industrial development bonds... RESPONSIBILITY ACT OF 1982 § 5f.103-2 Public approval of industrial development bonds. (a) General rule. An industrial development bond (within the meaning of § 1.103-7(b)(1) issued after December 31, 1982, shall...

  13. Four Postmortem Case Reports with Quantitative Detection of the Synthetic Cannabinoid, 5F-PB-22

    PubMed Central

    Behonick, George; Shanks, Kevin G.; Firchau, Dennis J.; Mathur, Gagan; Lynch, Charles F.; Nashelsky, Marcus; Jaskierny, David J.; Meroueh, Chady

    2014-01-01

    In January 2014, the US government temporarily designated 5F-PB-22, along with three other synthetic cannabinoids (AB-FUBINACA, ADB-PINACA and PB-22), into Schedule I. Over the course of a 4-month time period (July–October 2013), our laboratory quantitatively identified 5F-PB-22 in specimens obtained from four postmortem cases. We describe the four cases, to include pertinent autopsy findings and decedent histories, together with quantitative results for 5F-PB-22 determined in postmortem blood and antemortem serum. Samples were prepared via a liquid–liquid extraction at pH 10.2 into hexane : ethyl acetate. Instrumental analysis was achieved with liquid chromatography coupled with electrospray ionization tandem mass spectrometry operating in multiple reaction monitoring mode. Two ion transitions were monitored for the analyte of interest, and one ion transition was monitored for the internal standard. The observed concentration range of 5F-PB-22 is 1.1–1.5 ng/mL for three postmortem blood specimens and one antemortem serum specimen. Three of the decedents experienced abrupt, sudden death; however, one decedent expired after a rapidly deteriorating hospital course. PMID:24876364

  14. Four postmortem case reports with quantitative detection of the synthetic cannabinoid, 5F-PB-22.

    PubMed

    Behonick, George; Shanks, Kevin G; Firchau, Dennis J; Mathur, Gagan; Lynch, Charles F; Nashelsky, Marcus; Jaskierny, David J; Meroueh, Chady

    2014-10-01

    In January 2014, the US government temporarily designated 5F-PB-22, along with three other synthetic cannabinoids (AB-FUBINACA, ADB-PINACA and PB-22), into Schedule I. Over the course of a 4-month time period (July-October 2013), our laboratory quantitatively identified 5F-PB-22 in specimens obtained from four postmortem cases. We describe the four cases, to include pertinent autopsy findings and decedent histories, together with quantitative results for 5F-PB-22 determined in postmortem blood and antemortem serum. Samples were prepared via a liquid-liquid extraction at pH 10.2 into hexane : ethyl acetate. Instrumental analysis was achieved with liquid chromatography coupled with electrospray ionization tandem mass spectrometry operating in multiple reaction monitoring mode. Two ion transitions were monitored for the analyte of interest, and one ion transition was monitored for the internal standard. The observed concentration range of 5F-PB-22 is 1.1-1.5 ng/mL for three postmortem blood specimens and one antemortem serum specimen. Three of the decedents experienced abrupt, sudden death; however, one decedent expired after a rapidly deteriorating hospital course. PMID:24876364

  15. 26 CFR 5f.103-2 - Public approval of industrial development bonds.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 26 Internal Revenue 14 2010-04-01 2010-04-01 false Public approval of industrial development bonds... RESPONSIBILITY ACT OF 1982 § 5f.103-2 Public approval of industrial development bonds. (a) General rule. An... satisfies the public approval requirement of section 103(k) and paragraph (c) of this section or...

  16. Sac2/INPP5F is an inositol 4-phosphatase that functions in the endocytic pathway

    PubMed Central

    Nakatsu, Fubito; Messa, Mirko; Nández, Ramiro; Czapla, Heather; Zou, Yixiao; Strittmatter, Stephen M.

    2015-01-01

    The recruitment of inositol phosphatases to endocytic membranes mediates dephosphorylation of PI(4,5)P2, a phosphoinositide concentrated in the plasma membrane, and prevents its accumulation on endosomes. The importance of the conversion of PI(4,5)P2 to PtdIns during endocytosis is demonstrated by the presence of both a 5-phosphatase and a 4-phosphatase (Sac domain) module in the synaptojanins, endocytic PI(4,5)P2 phosphatases conserved from yeast to humans and the only PI(4,5)P2 phosphatases in yeast. OCRL, another 5-phosphatase that couples endocytosis to PI(4,5)P2 dephosphorylation, lacks a Sac domain. Here we show that Sac2/INPP5F is a PI4P phosphatase that colocalizes with OCRL on endocytic membranes, including vesicles formed by clathrin-mediated endocytosis, macropinosomes, and Rab5 endosomes. An OCRL–Sac2/INPP5F interaction could be demonstrated by coimmunoprecipitation and was potentiated by Rab5, whose activity is required to recruit Sac2/INPP5F to endosomes. Sac2/INPP5F and OCRL may cooperate in the sequential dephosphorylation of PI(4,5)P2 at the 5 and 4 position of inositol in a partnership that mimics that of the two phosphatase modules of synaptojanin. PMID:25869668

  17. 48 CFR 47.303-5 - F.o.b. origin, with differentials.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... Administration prescribes commercial zones at Subpart B of 49 CFR part 372); and (2) Differentials for mode of... 48 Federal Acquisition Regulations System 1 2011-10-01 2011-10-01 false F.o.b. origin, with... CONTRACT MANAGEMENT TRANSPORTATION Transportation in Supply Contracts 47.303-5 F.o.b. origin,...

  18. 48 CFR 47.303-5 - F.o.b. origin, with differentials.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... Administration prescribes commercial zones at Subpart B of 49 CFR part 372); and (2) Differentials for mode of... 48 Federal Acquisition Regulations System 1 2012-10-01 2012-10-01 false F.o.b. origin, with... CONTRACT MANAGEMENT TRANSPORTATION Transportation in Supply Contracts 47.303-5 F.o.b. origin,...

  19. 48 CFR 47.303-5 - F.o.b. origin, with differentials.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... Administration prescribes commercial zones at Subpart B of 49 CFR part 372); and (2) Differentials for mode of... 48 Federal Acquisition Regulations System 1 2014-10-01 2014-10-01 false F.o.b. origin, with... CONTRACT MANAGEMENT TRANSPORTATION Transportation in Supply Contracts 47.303-5 F.o.b. origin,...

  20. 48 CFR 47.303-5 - F.o.b. origin, with differentials.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... Administration prescribes commercial zones at Subpart B of 49 CFR part 372); and (2) Differentials for mode of... 48 Federal Acquisition Regulations System 1 2013-10-01 2013-10-01 false F.o.b. origin, with... CONTRACT MANAGEMENT TRANSPORTATION Transportation in Supply Contracts 47.303-5 F.o.b. origin,...

  1. Localized reconstruction of subunits from electron cryomicroscopy images of macromolecular complexes.

    PubMed

    Ilca, Serban L; Kotecha, Abhay; Sun, Xiaoyu; Poranen, Minna M; Stuart, David I; Huiskonen, Juha T

    2015-01-01

    Electron cryomicroscopy can yield near-atomic resolution structures of highly ordered macromolecular complexes. Often however some subunits bind in a flexible manner, have different symmetry from the rest of the complex, or are present in sub-stoichiometric amounts, limiting the attainable resolution. Here we report a general method for the localized three-dimensional reconstruction of such subunits. After determining the particle orientations, local areas corresponding to the subunits can be extracted and treated as single particles. We demonstrate the method using three examples including a flexible assembly and complexes harbouring subunits with either partial occupancy or mismatched symmetry. Most notably, the method allows accurate fitting of the monomeric RNA-dependent RNA polymerase bound at the threefold axis of symmetry inside a viral capsid, revealing for the first time its exact orientation and interactions with the capsid proteins. Localized reconstruction is expected to provide novel biological insights in a range of challenging biological systems. PMID:26534841

  2. Band gap bowing and electron localization of (GaxIn1-x)N

    SciTech Connect

    Lee, Byounghak; Wang, Lin-Wang

    2006-05-09

    The band gap bowing and the electron localization ofGaxIn1-xN are calculated using both the local density approximation (LDA)and screened-exchange local density functional (sX-LDA) methods. Thecalculated sX-LDA band gaps are in good agreement with the experimentallyobserved values, with errors of -0.26 and 0.09 eV for bulk GaN and InN,respectively. The LDA band gap errors are 1.33 and 0.81 eV for GaN andInN, in order. In contrast to the gap itself, the band gap bowingparameter is found to be very similar in sX-LDA and LDA. We identify thelocalization of hole states in GaxIn1-xN alloys along In-N-In chains. Thepredicted localizationis stronger in sX-LDA.

  3. Localized reconstruction of subunits from electron cryomicroscopy images of macromolecular complexes

    PubMed Central

    Ilca, Serban L.; Kotecha, Abhay; Sun, Xiaoyu; Poranen, Minna M.; Stuart, David I.; Huiskonen, Juha T.

    2015-01-01

    Electron cryomicroscopy can yield near-atomic resolution structures of highly ordered macromolecular complexes. Often however some subunits bind in a flexible manner, have different symmetry from the rest of the complex, or are present in sub-stoichiometric amounts, limiting the attainable resolution. Here we report a general method for the localized three-dimensional reconstruction of such subunits. After determining the particle orientations, local areas corresponding to the subunits can be extracted and treated as single particles. We demonstrate the method using three examples including a flexible assembly and complexes harbouring subunits with either partial occupancy or mismatched symmetry. Most notably, the method allows accurate fitting of the monomeric RNA-dependent RNA polymerase bound at the threefold axis of symmetry inside a viral capsid, revealing for the first time its exact orientation and interactions with the capsid proteins. Localized reconstruction is expected to provide novel biological insights in a range of challenging biological systems. PMID:26534841

  4. Electron-microscopic cytochemical localization of diamine and polyamine oxidases in pea and maize tissues

    NASA Technical Reports Server (NTRS)

    Slocum, R. D.; Furey MJ, 3. d.

    1991-01-01

    An electron-microscopic cytochemical method was used to localize diamine oxidase (DAO) in pea and polyamine oxidase (PAO) in maize (Zea mays L.). The method, based on the precipitation of amine-oxidase-generated H2O2 by CeCl3, was shown to be specific for DAO and PAO and permitted their localization in plant tissues with a high degree of resolution. Both enzymes are localized exclusively in the cell wall. Both DAO- and PAO-activity staining is most intense in the middle lamellar region of the wall and in cells exhibiting highly lignified walls. The oxidases could provide H2O2 for peroxidase-mediated cross-linking reactions in the cell wall and may, in this capacity, play a role in the regulation of plant growth.

  5. The Kohn-Sham kinetic energy density as indicator of the electron localization: atomic shell structure.

    PubMed

    Navarrete-López, Alejandra M; Garza, Jorge; Vargas, Rubicelia

    2008-03-14

    In this report, it is shown that the Kohn-Sham (KS) kinetic energy density (KED) contains the average local electrostatic potential (ALEP) and the average local ionization energy (ALIE); the shell structure in atomic systems is presented as one application of the KS-KED. By writing the KS-KED from the KS equations, this quantity was divided in three contributions: orbital, Coulomb, and exchange correlation. By studying several closed and open shell atoms, the shell structure was established by the maxima presented by the Coulomb contribution and the minima in the orbital contribution of the KS-KED. The exchange-correlation contribution to the KS-KED does not show maxima or minima, but this quantity shows bumps where the division between shells is expected. The results obtained in this work were compared with other shell structure indicators such as the electron localization function, the ALEP, the ALIE, and the radial distribution function. The most important result in this work is related to the fact that even when the ALEP and the ALIE functions were built with different arguments to each other, they are contained in the KS-KED. In this way, the KS-KED shows its importance to reveal the electron localization in atomic systems. PMID:18345880

  6. Scale-adaptive tensor algebra for local many-body methods of electronic structure theory

    SciTech Connect

    Liakh, Dmitry I

    2014-01-01

    While the formalism of multiresolution analysis (MRA), based on wavelets and adaptive integral representations of operators, is actively progressing in electronic structure theory (mostly on the independent-particle level and, recently, second-order perturbation theory), the concepts of multiresolution and adaptivity can also be utilized within the traditional formulation of correlated (many-particle) theory which is based on second quantization and the corresponding (generally nonorthogonal) tensor algebra. In this paper, we present a formalism called scale-adaptive tensor algebra (SATA) which exploits an adaptive representation of tensors of many-body operators via the local adjustment of the basis set quality. Given a series of locally supported fragment bases of a progressively lower quality, we formulate the explicit rules for tensor algebra operations dealing with adaptively resolved tensor operands. The formalism suggested is expected to enhance the applicability and reliability of local correlated many-body methods of electronic structure theory, especially those directly based on atomic orbitals (or any other localized basis functions).

  7. Latitude and local time dependence of precipitated low energy electrons at high latitudes

    NASA Technical Reports Server (NTRS)

    Gustafsson, G.

    1972-01-01

    Data from particle detectors on board the satellite OGO-4 were used to study the precipitation of electrons in the energy range 0.7 to 24 keV. The latitude dependence of these particles in the local time region from midnight to dawn was investigated in detail. The analysis shows that the precipitation of particles of energies 2.3 to 24 keV is centered at an invariant latitude of about 68 deg at midnight with a clear shift in latitude with increasing local time and this shift is more pronounced for lower energies. The highest fluxes of particles in this energy interval are measured at midnight and they decrease rapidly with local time. The data in the energy range 2.3 to 24 keV support a theory where particles are injected in the midnight region from the tail gaining energy due to a betatron process and then drift eastwards in a combined electric and magnetic field. The main part of the electrons at 0.7 keV show a different behavior. They seem to undergo an acceleration process which is rather local, sometimes giving field aligned fluxes which may be super-imposed on the background precipitation.

  8. Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

    NASA Astrophysics Data System (ADS)

    Finzel, Kati

    2016-01-01

    The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possible to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.

  9. Local atomic and electronic structure of boron chemical doping in monolayer graphene.

    PubMed

    Zhao, Liuyan; Levendorf, Mark; Goncher, Scott; Schiros, Theanne; Pálová, Lucia; Zabet-Khosousi, Amir; Rim, Kwang Taeg; Gutiérrez, Christopher; Nordlund, Dennis; Jaye, Cherno; Hybertsen, Mark; Reichman, David; Flynn, George W; Park, Jiwoong; Pasupathy, Abhay N

    2013-10-01

    We use scanning tunneling microscopy and X-ray spectroscopy to characterize the atomic and electronic structure of boron-doped and nitrogen-doped graphene created by chemical vapor deposition on copper substrates. Microscopic measurements show that boron, like nitrogen, incorporates into the carbon lattice primarily in the graphitic form and contributes ~0.5 carriers into the graphene sheet per dopant. Density functional theory calculations indicate that boron dopants interact strongly with the underlying copper substrate while nitrogen dopants do not. The local bonding differences between graphitic boron and nitrogen dopants lead to large scale differences in dopant distribution. The distribution of dopants is observed to be completely random in the case of boron, while nitrogen displays strong sublattice clustering. Structurally, nitrogen-doped graphene is relatively defect-free while boron-doped graphene films show a large number of Stone-Wales defects. These defects create local electronic resonances and cause electronic scattering, but do not electronically dope the graphene film. PMID:24032458

  10. Femtosecond X-ray absorption study of electron localization in photoexcited anatase TiO2

    NASA Astrophysics Data System (ADS)

    Santomauro, F. G.; Lübcke, A.; Rittmann, J.; Baldini, E.; Ferrer, A.; Silatani, M.; Zimmermann, P.; Grübel, S.; Johnson, J. A.; Mariager, S. O.; Beaud, P.; Grolimund, D.; Borca, C.; Ingold, G.; Johnson, S. L.; Chergui, M.

    2015-10-01

    Transition metal oxides are among the most promising solar materials, whose properties rely on the generation, transport and trapping of charge carriers (electrons and holes). Identifying the latter’s dynamics at room temperature requires tools that combine elemental and structural sensitivity, with the atomic scale resolution of time (femtoseconds, fs). Here, we use fs Ti K-edge X-ray absorption spectroscopy (XAS) upon 3.49 eV (355 nm) excitation of aqueous colloidal anatase titanium dioxide nanoparticles to probe the trapping dynamics of photogenerated electrons. We find that their localization at Titanium atoms occurs in <300 fs, forming Ti3+ centres, in or near the unit cell where the electron is created. We conclude that electron localization is due to its trapping at pentacoordinated sites, mostly present in the surface shell region. The present demonstration of fs hard X-ray absorption capabilities opens the way to a detailed description of the charge carrier dynamics in transition metal oxides.

  11. Femtosecond X-ray absorption study of electron localization in photoexcited anatase TiO2.

    PubMed

    Santomauro, F G; Lübcke, A; Rittmann, J; Baldini, E; Ferrer, A; Silatani, M; Zimmermann, P; Grübel, S; Johnson, J A; Mariager, S O; Beaud, P; Grolimund, D; Borca, C; Ingold, G; Johnson, S L; Chergui, M

    2015-01-01

    Transition metal oxides are among the most promising solar materials, whose properties rely on the generation, transport and trapping of charge carriers (electrons and holes). Identifying the latter's dynamics at room temperature requires tools that combine elemental and structural sensitivity, with the atomic scale resolution of time (femtoseconds, fs). Here, we use fs Ti K-edge X-ray absorption spectroscopy (XAS) upon 3.49 eV (355 nm) excitation of aqueous colloidal anatase titanium dioxide nanoparticles to probe the trapping dynamics of photogenerated electrons. We find that their localization at Titanium atoms occurs in <300 fs, forming Ti(3+) centres, in or near the unit cell where the electron is created. We conclude that electron localization is due to its trapping at pentacoordinated sites, mostly present in the surface shell region. The present demonstration of fs hard X-ray absorption capabilities opens the way to a detailed description of the charge carrier dynamics in transition metal oxides. PMID:26437873

  12. Femtosecond X-ray absorption study of electron localization in photoexcited anatase TiO2

    PubMed Central

    Santomauro, F. G.; Lübcke, A.; Rittmann, J.; Baldini, E.; Ferrer, A.; Silatani, M.; Zimmermann, P.; Grübel, S.; Johnson, J. A.; Mariager, S. O.; Beaud, P.; Grolimund, D.; Borca, C.; Ingold, G.; Johnson, S.L.; Chergui, M.

    2015-01-01

    Transition metal oxides are among the most promising solar materials, whose properties rely on the generation, transport and trapping of charge carriers (electrons and holes). Identifying the latter’s dynamics at room temperature requires tools that combine elemental and structural sensitivity, with the atomic scale resolution of time (femtoseconds, fs). Here, we use fs Ti K-edge X-ray absorption spectroscopy (XAS) upon 3.49 eV (355 nm) excitation of aqueous colloidal anatase titanium dioxide nanoparticles to probe the trapping dynamics of photogenerated electrons. We find that their localization at Titanium atoms occurs in <300 fs, forming Ti3+ centres, in or near the unit cell where the electron is created. We conclude that electron localization is due to its trapping at pentacoordinated sites, mostly present in the surface shell region. The present demonstration of fs hard X-ray absorption capabilities opens the way to a detailed description of the charge carrier dynamics in transition metal oxides. PMID:26437873

  13. Electron Localization in Fe3 O4 : an Ab Initio Wannier Study

    NASA Astrophysics Data System (ADS)

    Sakkaris, Perry; Boekema, Carel

    2014-03-01

    Magnetite, Fe3O4 , is an unusual ferrimagnetic oxide with emergent physical properties that are not yet fully understood. Among these are the metal-insulator transition at the Verwey Temperature TV (123K) and a spin-glass-like transition at about twice TV. The ``extra'' fully spin-polarized 3d electrons that span the t2 g bands of the B sublattice show strong electron correlation effects and are mainly responsible for conduction above TV. We perform a DFT+U calculation to obtain a set of Bloch orbitals describing the t2 g bands. We then use the gauge invariance of Wannier functions to transform the Bloch orbitals into a set of Maximally Localized Wannier Functions (MLWFs). The MLWFs are a real space description of the ``extra'' 3d electrons allowing us to describe their spatial localization and determine the mechanism of conduction above TV. Wannier studies of Fe3O4 may also allow us to determine the extent of electronic coupling to lattice vibrations, which may provide us substantial quantitative clues on the physical mechanism of the Verwey Transition. Research is supported by AFC San Jose.

  14. Localization of fluorescently labeled structures in frozen-hydrated samples using integrated light electron microscopy.

    PubMed

    Faas, F G A; Bárcena, M; Agronskaia, A V; Gerritsen, H C; Moscicka, K B; Diebolder, C A; van Driel, L F; Limpens, R W A L; Bos, E; Ravelli, R B G; Koning, R I; Koster, A J

    2013-03-01

    Correlative light and electron microscopy is an increasingly popular technique to study complex biological systems at various levels of resolution. Fluorescence microscopy can be employed to scan large areas to localize regions of interest which are then analyzed by electron microscopy to obtain morphological and structural information from a selected field of view at nm-scale resolution. Previously, an integrated approach to room temperature correlative microscopy was described. Combined use of light and electron microscopy within one instrument greatly simplifies sample handling, avoids cumbersome experimental overheads, simplifies navigation between the two modalities, and improves the success rate of image correlation. Here, an integrated approach for correlative microscopy under cryogenic conditions is presented. Its advantages over the room temperature approach include safeguarding the native hydrated state of the biological specimen, preservation of the fluorescence signal without risk of quenching due to heavy atom stains, and reduced photo bleaching. The potential of cryo integrated light and electron microscopy is demonstrated for the detection of viable bacteria, the study of in vitro polymerized microtubules, the localization of mitochondria in mouse embryonic fibroblasts, and for a search into virus-induced intracellular membrane modifications within mammalian cells. PMID:23261400

  15. Local electronic structure in MgB2 from B12 β -NMR

    NASA Astrophysics Data System (ADS)

    Indris, Sylvio; Heitjans, Paul; Hattendorf, Jens; Zeitz, Wolf-Dietrich; Bredow, Thomas

    2007-01-01

    We performed β -NMR spectroscopic studies on B12 which was implanted into MgB2 to get insight into the local electronic structure of this high-temperature superconducting material. By measuring electric field gradients we probed the electronic charge distribution anisotropy around boron in this solid and thus obtained experimental information about the bonding by p electrons. Besides the absolute value, the sign of the electric field gradient was also experimentally determined. By comparison with quantum chemical calculations, some of which were performed in the present work, and with results from conventional NMR spectroscopy on B11 we were able to identify regular boron lattice sites as well as interstitial sites.

  16. Mesoscopic electronic devices made by local oxidation of a titanium film covering gold islands

    NASA Astrophysics Data System (ADS)

    Vullers, R. J. M.; Ahlskog, M.; Cannaerts, M.; Van Haesendonck, C.

    2000-04-01

    The local oxidation produced by the tip of an atomic force microscope scanning on a thin metallic film allows to define narrow oxide lines, thus providing a method to fabricate lateral tunnel junctions. In such devices, with rather thick tunnel junction barriers, the electrical transport is governed by thermally activated hopping rather than by direct electron tunneling. In this letter we show that tunneling barriers can also be produced with Ti films covering small gold islands. The gold islands significantly shorten the effective tunneling distance, allowing to observe temperature-independent electron tunneling across the lateral barriers. The mixed Ti/Au tunnel barriers reveal Coulomb blockade effects which may be used for single-electron devices consisting of a single oxide line.

  17. Time-dependent behavior of a localized electron at a heterojunction boundary of graphene

    SciTech Connect

    Jang, Min S.; Kim, Hyungjun; Atwater, Harry A.; Goddard, William A.

    2010-01-01

    We develop a finite-difference time-domain(FDTD) method for simulating the dynamics of graphene electrons, denoted GraFDTD. We then use GraFDTD to study the temporal behavior of a single localized electron wave packet, showing that it exhibits optical-like dynamics including the Goos–Hänchen effect [F. Goos and H. Hänchen, Ann. Phys.436, 333 (1947)] at a heterojunction, but the behavior is quantitatively different than for electromagnetic waves. This suggests issues that must be addressed in designing graphene-based electronic devices analogous to optical devices. GraFDTD should be useful for studying such complex time-dependent behavior of a quasiparticle in graphene.

  18. Intraoperative electron beam radiation therapy for recurrent locally advanced rectal or rectosigmoid carcinoma

    SciTech Connect

    Willett, C.G.; Shellito, P.C.; Tepper, J.E.; Eliseo, R.; Convery, K.; Wood, W.C. )

    1991-03-15

    A multimodality approach of moderate-dose to high-dose preoperative radiation therapy, surgical resection, and intraoperative electron beam radiation therapy (IORT) has been used for patients with locally recurrent rectal or rectosigmoid carcinoma. The 5-year actuarial local control and disease-free survival for 30 patients undergoing this treatment program were 26% and 19%, respectively. The most important factor predicting a favorable outcome was complete resection with negative pathologic resection margins. The determinant local control and disease-free survival for 13 patients undergoing complete resection were 62% and 54%, respectively, whereas for 17 patients undergoing partial resection these figures were 18% and 6%, respectively. There did not appear to be a difference in local control or survival based on the original surgical resection (abdominoperineal resection versus low anterior resection). However, the likelihood of obtaining a complete resection after preoperative radiation therapy was higher in patients who had previously undergone a low anterior resection than patients undergoing prior abdominoperineal resection. For the 30 patients undergoing external beam irradiation, resection, and IORT, the most significant toxicities were soft tissue or sacral injury and pelvic neuropathy. Efforts to further improve local control are directed toward the concurrent use of chemotherapy (5-fluorouracil with and without leucovorin) as radiation dose modifiers during external beam irradiation and the use of additional postoperative radiation therapy.

  19. The effects of local correlations on the electronic structure of FeSe

    NASA Astrophysics Data System (ADS)

    Watson, Matthew; Kim, Timur; Haghighirad, Amir; Coldea, Amalia

    FeSe is structurally the simplest of Fe-based superconductors, but its complex and unique properties pose important theoretical questions. One important aspect of the physics of FeSe is the understanding of the strength and effects of electronic correlations. In order to explore this, we have performed angle-resolved photo-emission spectroscopy (ARPES) measurements on high quality bulk single crystals of FeSe over a wide range of binding energies, in different scattering geometries and with varying incident photon energies, analysing the quasiparticle renormalisations, scattering rates and degree of coherence. We find that FeSe exhibits moderately strong, orbital-dependent correlation effects which are understood to arise primarily due to local electron-electron interactions on the Fe sites. We conclude that electronic correlations constitute a key ingredient in understanding the electronic structure of FeSe. Part of this work was supported by EPSRC, UK (EP/I004475/1, EP/I017836/1). We thank Diamond Light Source for access to Beamline I05.

  20. Structural and electronic properties of trans-polyacetylene under local strain

    NASA Astrophysics Data System (ADS)

    Ketabi, S. A.

    2016-06-01

    A theoretical study is presented to investigate the structural and electronic properties of trans-polyacetylene (trans-PA) molecule under local strain. The influence of a local bending or compression of the space between neighboring carbon atoms on the band gap of the molecule was studied. Making use of an effective difference equation based on tight-binding procedure the band structure of trans-PA has been calculated. Our results indicate that the energy gap of the strained molecule modified significantly which affects the electronic properties of the molecule. We found that the size of the molecular gap is proportional to the bending angle so that for the bending perpendicular to π-orbitals plane the band gap reduced drastically and for the parallel one the band gap gradually increased. Furthermore, the current-voltage characteristics of the strained trans-PA molecule are studied. We found that under the local strain the threshold voltage for the current flow through the bent molecule decreased (increased) depending on the bending is perpendicular (parallel) to the molecule plane.

  1. Local imaging of high mobility two-dimensional electron systems with virtual scanning tunneling microscopy

    SciTech Connect

    Pelliccione, M.; Bartel, J.; Goldhaber-Gordon, D.; Sciambi, A.; Pfeiffer, L. N.; West, K. W.

    2014-11-03

    Correlated electron states in high mobility two-dimensional electron systems (2DESs), including charge density waves and microemulsion phases intermediate between a Fermi liquid and Wigner crystal, are predicted to exhibit complex local charge order. Existing experimental studies, however, have mainly probed these systems at micron to millimeter scales rather than directly mapping spatial organization. Scanning probes should be well-suited to study the spatial structure of these states, but high mobility 2DESs are found at buried semiconductor interfaces, beyond the reach of conventional scanning tunneling microscopy. Scanning techniques based on electrostatic coupling to the 2DES deliver important insights, but generally with resolution limited by the depth of the 2DES. In this letter, we present our progress in developing a technique called “virtual scanning tunneling microscopy” that allows local tunneling into a high mobility 2DES. Using a specially designed bilayer GaAs/AlGaAs heterostructure where the tunnel coupling between two separate 2DESs is tunable via electrostatic gating, combined with a scanning gate, we show that the local tunneling can be controlled with sub-250 nm resolution.

  2. Local imaging of high mobility two-dimensional electron systems with virtual scanning tunneling microscopy

    NASA Astrophysics Data System (ADS)

    Pelliccione, M.; Bartel, J.; Sciambi, A.; Pfeiffer, L. N.; West, K. W.; Goldhaber-Gordon, D.

    2014-11-01

    Correlated electron states in high mobility two-dimensional electron systems (2DESs), including charge density waves and microemulsion phases intermediate between a Fermi liquid and Wigner crystal, are predicted to exhibit complex local charge order. Existing experimental studies, however, have mainly probed these systems at micron to millimeter scales rather than directly mapping spatial organization. Scanning probes should be well-suited to study the spatial structure of these states, but high mobility 2DESs are found at buried semiconductor interfaces, beyond the reach of conventional scanning tunneling microscopy. Scanning techniques based on electrostatic coupling to the 2DES deliver important insights, but generally with resolution limited by the depth of the 2DES. In this letter, we present our progress in developing a technique called "virtual scanning tunneling microscopy" that allows local tunneling into a high mobility 2DES. Using a specially designed bilayer GaAs/AlGaAs heterostructure where the tunnel coupling between two separate 2DESs is tunable via electrostatic gating, combined with a scanning gate, we show that the local tunneling can be controlled with sub-250 nm resolution.

  3. Anderson localization of electrons in single crystals: Li (x) Fe(7)Se(8).

    PubMed

    Ying, Tianping; Gu, Yueqiang; Chen, Xiao; Wang, Xinbo; Jin, Shifeng; Zhao, Linlin; Zhang, Wei; Chen, Xiaolong

    2016-02-01

    Anderson (disorder-induced) localization, proposed more than half a century ago, has inspired numerous efforts to explore the absence of wave diffusions in disordered media. However, the proposed disorder-induced metal-insulator transition (MIT), associated with the nonpropagative electron waves, has hardly been observed in three-dimensional (3D) crystalline materials, let alone single crystals. We report the observation of an MIT in centimeter-size single crystals of Li x Fe7Se8 induced by lattice disorder. Both specific heat and infrared reflectance measurements reveal the presence of considerable electronic states in the vicinity of the Fermi level when the MIT occurs, suggesting that the transition is not due to Coulomb repulsion mechanism. The 3D variable range hopping regime evidenced by electrical transport measurements at low temperatures indicates the localized nature of the electronic states on the Fermi level. Quantitative analyses of carrier concentration, carrier mobility, and simulated density of states (DOS) fully support that Li x Fe7Se8 is an Anderson insulator. On the basis of these results, we provide a unified DOS picture to explain all the experimental results, and a schematic diagram for finding other potential Anderson insulators. This material will thus serve as a rich playground for both theoretical and experimental investigations on MITs and disorder-induced phenomena. PMID:26989781

  4. Anderson localization of electrons in single crystals: LixFe7Se8

    PubMed Central

    Ying, Tianping; Gu, Yueqiang; Chen, Xiao; Wang, Xinbo; Jin, Shifeng; Zhao, Linlin; Zhang, Wei; Chen, Xiaolong

    2016-01-01

    Anderson (disorder-induced) localization, proposed more than half a century ago, has inspired numerous efforts to explore the absence of wave diffusions in disordered media. However, the proposed disorder-induced metal-insulator transition (MIT), associated with the nonpropagative electron waves, has hardly been observed in three-dimensional (3D) crystalline materials, let alone single crystals. We report the observation of an MIT in centimeter-size single crystals of LixFe7Se8 induced by lattice disorder. Both specific heat and infrared reflectance measurements reveal the presence of considerable electronic states in the vicinity of the Fermi level when the MIT occurs, suggesting that the transition is not due to Coulomb repulsion mechanism. The 3D variable range hopping regime evidenced by electrical transport measurements at low temperatures indicates the localized nature of the electronic states on the Fermi level. Quantitative analyses of carrier concentration, carrier mobility, and simulated density of states (DOS) fully support that LixFe7Se8 is an Anderson insulator. On the basis of these results, we provide a unified DOS picture to explain all the experimental results, and a schematic diagram for finding other potential Anderson insulators. This material will thus serve as a rich playground for both theoretical and experimental investigations on MITs and disorder-induced phenomena. PMID:26989781

  5. Two dimensional electronic transport in bismuth tellurium sulfide in the weak and strong localization regimes

    SciTech Connect

    Griffin, M.S.

    1992-01-01

    A review of the theoretical framework necessary for the description and calculation of electronic transport characteristics in two dimensional Bismuth Tellurium Sulfide (BTS) is given. The processes for preparing and cooling one quintuple layer BTS samples to temperatures of approximately one Kelvin are described. BTS samples with a conductance greater than e[sup 2]/h are shown to demonstrate weak antilocalization effects and magnetoconductance that are dependent upon the sample temperature and the applied electric field. BTS samples with a conductance much less than e[sup 2]/h are shown to demonstrate strong localization and variable range hopping (VRH) effects and magnetoconductance that are dependent upon the sample temperature and the applied electric field in a manner similar to that in the weak localization regime. In both the weak and strong localization regimes it is shown that the temperature dependence of the magnetoconductance can be suppressed by a strong electric field. The characteristic magnetic field values for the dominant scattering processes in both weak and strong localization regimes are found by fitting digamma functions to experimental data. The absence of h/e periodicity in VRH is observed. A dominant linear magnetic field dependence of the magnetoconductance for low applied magnetic fields in the VRH regime is shown. The mixing of weak and strong localization mechanisms in the moderately localized regime is reported. Evidence for the Coulomb blockade in tunneling processes for very high resistance BTS samples is presented. The Coulomb blockade is used to partially explain the inability to fit BTS magnetoconductance curves to the present theories for the dependence of the magnetoconductance on temperature and electric field.

  6. Local orbital angular momentum revealed by spiral-phase-plate imaging in transmission-electron microscopy

    NASA Astrophysics Data System (ADS)

    Juchtmans, Roeland; Verbeeck, Jo

    2016-02-01

    The orbital angular momentum (OAM) of light and matter waves is a parameter that has been getting increasingly more attention over the past couple of years. Beams with a well-defined OAM, the so-called vortex beams, are applied already in, e.g., telecommunication, astrophysics, nanomanipulation, and chiral measurements in optics and electron microscopy. Also, the OAM of a wave induced by the interaction with a sample has attracted a lot of interest. In all these experiments it is crucial to measure the exact (local) OAM content of the wave, whether it is an incoming vortex beam or an exit wave after interacting with a sample. In this work we investigate the use of spiral phase plates (SPPs) as an alternative to the programmable phase plates used in optics to measure OAM. We derive analytically how these can be used to study the local OAM components of any wave function. By means of numerical simulations we illustrate how the OAM of a pure vortex beam can be measured. We also look at a sum of misaligned vortex beams and show how, by using SPPs, the position and the OAM of each individual beam can be detected. Finally, we look at the OAM induced by a magnetic dipole on a free-electron wave and show how the SPP can be used to localize the magnetic poles and measure their "magnetic charge." Although our findings can be applied to study the OAM of any wave function, our findings are of particular interest for electron microscopy where versatile programmable phase plates do not yet exist.

  7. Hyperglycemia and hyperlipidemia blunts the Insulin-Inpp5f negative feedback loop in the diabetic heart

    PubMed Central

    Bai, Danna; Zhang, Yajun; Shen, Mingzhi; Sun, Yongfeng; Xia, Qing; Zhang, Yingmei; Liu, Xuedong; Wang, Haichang; Yuan, Lijun

    2016-01-01

    The leading cause of death in diabetic patients is diabetic cardiomyopathy, in which alteration of Akt signal plays an important role. Inpp5f is recently found to be a negative regulator of Akt signaling, while its expression and function in diabetic heart is largely unknown. In this study, we found that in both the streptozotocin (STZ) and high fat diet (HFD) induced diabetic mouse models, Inpp5f expression was coordinately regulated by insulin, blood glucose and lipid levels. Increased Inpp5f was inversely correlated with the cardiac function. Further studies revealed that Insulin transcriptionally activated Inpp5f in an Sp1 dependent manner, and increased Inpp5f in turn reduced the phosphorylation of Akt, forming a negative feedback loop. The negative feedback plays a protective role under diabetic condition. However, high blood glucose and lipid, which are characteristics of uncontrolled diabetes and type 2 diabetes, increased Inpp5f expression through activation of NF-κB, blunts the protective feedback. Thus, our study has revealed that Inpp5f provides as a negative feedback regulator of insulin signaling and downregulation of Inpp5f in diabetes is cardioprotective. Increased Inpp5f by hyperglycemia and hyperlipidemia is an important mediator of diabetic cardiomyopathy and is a promising therapeutic target for the disease. PMID:26908121

  8. Probing local order in glasses from limited-volume electron and x-ray diffraction

    NASA Astrophysics Data System (ADS)

    Liu, A. C. Y.; Tabor, R. F.; Bourgeois, L.; de Jonge, M. D.; Mudie, S. T.; Petersen, T. C.

    2016-05-01

    It has long been recognised that spatial fluctuations in local order in disordered assemblies of particles can be probed using limited-volume diffraction measurements. These measurements have unique advantages over broad-beam diffraction experiments that isotropically average over many structural configurations and result in one-dimensional intensity curves, requiring modelling to interpret. Despite the advantages of limiting illumination to a low number of particle configurations, obtaining quantitative measurements of local order from such experiments remains a challenge. The effects on the diffraction pattern of changing the beam energy, lateral size, aberrations and coherence and the specimen thickness have only recently been clarified. We review theoretical and experimental efforts in this direction in the fields of both electron and x-ray diffraction and identify promising areas of future development.

  9. Synaptic Ribbons Require Ribeye for Electron Density, Proper Synaptic Localization, and Recruitment of Calcium Channels.

    PubMed

    Lv, Caixia; Stewart, William J; Akanyeti, Otar; Frederick, Courtney; Zhu, Jie; Santos-Sacchi, Joseph; Sheets, Lavinia; Liao, James C; Zenisek, David

    2016-06-21

    Synaptic ribbons are structures made largely of the protein Ribeye that hold synaptic vesicles near release sites in non-spiking cells in some sensory systems. Here, we introduce frameshift mutations in the two zebrafish genes encoding for Ribeye and thus remove Ribeye protein from neuromast hair cells. Despite Ribeye depletion, vesicles collect around ribbon-like structures that lack electron density, which we term "ghost ribbons." Ghost ribbons are smaller in size but possess a similar number of smaller vesicles and are poorly localized to synapses and calcium channels. These hair cells exhibit enhanced exocytosis, as measured by capacitance, and recordings from afferent neurons post-synaptic to hair cells show no significant difference in spike rates. Our results suggest that Ribeye makes up most of the synaptic ribbon density in neuromast hair cells and is necessary for proper localization of calcium channels and synaptic ribbons. PMID:27292637

  10. Active local oscillator power stabilization for a hot electron bolometer heterodyne receiver

    NASA Astrophysics Data System (ADS)

    Hayton, D. J.; Gao, J. R.; Kooi, J. W.; Ren, Y.; Zhang, W.; de Lange, G.

    2012-09-01

    We report on the application of a new technique for actively stabilizing the power of a far infrared gas laser as the local oscillator (LO) in a superconducting hot electron bolometer (HEB) heterodyne receiver system at 2.5 THz. The technique utilizes PID feedback control of the local oscillator intensity by means of a voice-coil based swing arm actuator placed in the beam path. The HEB itself is used as a direct detector to measure incident LO power whilst simultaneously continuing to function as heterodyne mixer. Results presented here demonstrate a factor of 50 improvement in the measured total power and spectroscopic Allan variance time. Allan times of 30 seconds and 25 seconds respectively are shown for large and small area HEB's with a measured effective noise fluctuation bandwidth of 12 MHz. The technique is versatile and can be applied to any LO source and at any LO frequency.

  11. Variations of the Local Electronic Surface Properties of TiO2(110) Induced By Intrinsic and Extrinsic Defects

    SciTech Connect

    Batzill, Matthias; Katsiev, Bulat; Gaspar, Dan J. ); Diebold, Ulrike

    2002-12-15

    Variation of the local electronic structure at rutile TiO2(110) surfaces was studied by scanning tunneling spectroscopy (STS). Structural surface features like step edges, (1 x 2) reconstructed strands, and their terminations were correlated to changes in tunneling spectra. In particular, band gap states, associated with a reduced surface, showed characteristic variations. In addition, electronic variations due extrinsic defects are discussed. Nanometer wide protrusions in constant current scanning tunneling microscopy images were identified in STS as local electronic alterations. These features are interpreted to be due to local band bending induced by individual, charged impurity atoms.

  12. Improved non-local electron thermal transport model for two-dimensional radiation hydrodynamics simulations

    SciTech Connect

    Cao, Duc; Moses, Gregory; Delettrez, Jacques

    2015-08-15

    An implicit, non-local thermal conduction algorithm based on the algorithm developed by Schurtz, Nicolai, and Busquet (SNB) [Schurtz et al., Phys. Plasmas 7, 4238 (2000)] for non-local electron transport is presented and has been implemented in the radiation-hydrodynamics code DRACO. To study the model's effect on DRACO's predictive capability, simulations of shot 60 303 from OMEGA are completed using the iSNB model, and the computed shock speed vs. time is compared to experiment. Temperature outputs from the iSNB model are compared with the non-local transport model of Goncharov et al. [Phys. Plasmas 13, 012702 (2006)]. Effects on adiabat are also examined in a polar drive surrogate simulation. Results show that the iSNB model is not only capable of flux-limitation but also preheat prediction while remaining numerically robust and sacrificing little computational speed. Additionally, the results provide strong incentive to further modify key parameters within the SNB theory, namely, the newly introduced non-local mean free path. This research was supported by the Laboratory for Laser Energetics of the University of Rochester.

  13. Electron microscope histochemical localization of alkaline phosphatase(s) in Bacillus licheniformis.

    PubMed Central

    McNicholas, J M; Hulett, F M

    1977-01-01

    Sites of alkaline phosphatase (APase) activity in a facultative thermophilic strain of Bacillus licheniformis MC14 have been localized by electron microscope histochemistry, using a lead capture method. The effects of 3% glutaraldehyde and 3.0 mM lead on APase activity were investigated, and these compounds were found to significantly inhibit enzyme activity, 68 and 18%, respectively. A number of parameters were varied in studies to localize APase activity, including: growth temperature (55 and 37 degrees C); substrate concentration in the histochemical mixture (0.06, 0.15, 0.30, 1.00 mM); fixatives; protoplast preparations and whole cells; phosphate-repressed and -derepressed cells; and age of vegetative cells (mid-log and late log). These variations affected the number but not the location of lead phosphate deposits, which appeared at discrete sites along the inner side of the cytoplasmic membrane. Control cells incubated in histochemical mixtures lacking substrate, lead, or both exhibited no lead phosphate depositis. The histochemical localization at membrane sites correlated well with biochemical localization data, which indicated that greater than 80% of the APase activity was associated with the membrane fraction in logarithmically growing cells. Images PMID:401501

  14. Electron microscope histochemical localization of alkaline phosphatase(s) in Bacillus licheniformis.

    PubMed

    McNicholas, J M; Hulett, F M

    1977-01-01

    Sites of alkaline phosphatase (APase) activity in a facultative thermophilic strain of Bacillus licheniformis MC14 have been localized by electron microscope histochemistry, using a lead capture method. The effects of 3% glutaraldehyde and 3.0 mM lead on APase activity were investigated, and these compounds were found to significantly inhibit enzyme activity, 68 and 18%, respectively. A number of parameters were varied in studies to localize APase activity, including: growth temperature (55 and 37 degrees C); substrate concentration in the histochemical mixture (0.06, 0.15, 0.30, 1.00 mM); fixatives; protoplast preparations and whole cells; phosphate-repressed and -derepressed cells; and age of vegetative cells (mid-log and late log). These variations affected the number but not the location of lead phosphate deposits, which appeared at discrete sites along the inner side of the cytoplasmic membrane. Control cells incubated in histochemical mixtures lacking substrate, lead, or both exhibited no lead phosphate depositis. The histochemical localization at membrane sites correlated well with biochemical localization data, which indicated that greater than 80% of the APase activity was associated with the membrane fraction in logarithmically growing cells. PMID:401501

  15. Improved non-local electron thermal transport model for two-dimensional radiation hydrodynamics simulations

    NASA Astrophysics Data System (ADS)

    Cao, Duc; Moses, Gregory; Delettrez, Jacques

    2015-08-01

    An implicit, non-local thermal conduction algorithm based on the algorithm developed by Schurtz, Nicolai, and Busquet (SNB) [Schurtz et al., Phys. Plasmas 7, 4238 (2000)] for non-local electron transport is presented and has been implemented in the radiation-hydrodynamics code DRACO. To study the model's effect on DRACO's predictive capability, simulations of shot 60 303 from OMEGA are completed using the iSNB model, and the computed shock speed vs. time is compared to experiment. Temperature outputs from the iSNB model are compared with the non-local transport model of Goncharov et al. [Phys. Plasmas 13, 012702 (2006)]. Effects on adiabat are also examined in a polar drive surrogate simulation. Results show that the iSNB model is not only capable of flux-limitation but also preheat prediction while remaining numerically robust and sacrificing little computational speed. Additionally, the results provide strong incentive to further modify key parameters within the SNB theory, namely, the newly introduced non-local mean free path. This research was supported by the Laboratory for Laser Energetics of the University of Rochester.

  16. Nature and localization of avian lens glycogen by electron microscopy and Raman spectroscopy.

    PubMed Central

    Castillo, C G; Lo, W K; Kuck, J F; Yu, N T

    1992-01-01

    Electron microscopy confirms the presence of a high concentration of glycogen particles in the lens nuclear region of birds of flying habit such as the ring-neck dove and pigeon. This observation is consistent with Raman spectroscopy. The glycogen particles in the dove lens, which are approximately 35 nm in diameter, are classified as beta type particles. Although this type has been previously characterized by high rates of glycogen turnover in other tissues, its localization in the lens nucleus indicates that it may serve a structural function rather than as a storage depot of carbohydrate in the lens. In a comparative electron microscopy study, glycogen particles were not observed in the chicken lens. Images FIGURE 3 FIGURE 4 FIGURE 5 PMID:1581498

  17. Fluctuating local moments, itinerant electrons, and the magnetocaloric effect: Compositional hypersensitivity of FeRh

    NASA Astrophysics Data System (ADS)

    Staunton, J. B.; Banerjee, R.; Dias, M. dos Santos; Deak, A.; Szunyogh, L.

    2014-02-01

    We describe an ab initio disordered local moment theory for materials with quenched static compositional disorder traversing first-order magnetic phase transitions. It accounts quantitatively for metamagnetic changes and the magnetocaloric effect. For perfect stoichiometric B2-ordered FeRh, we calculate the transition temperature of the ferromagnetic-antiferromagnetic transition to be Tt= 495 K and a maximum isothermal entropy change in 2 T of |ΔS|=21.1 J K-1 kg-1. A large (40%) component of |ΔS| is electronic. The transition results from a fine balance of competing electronic effects which is disturbed by small compositional changes; e.g., swapping just 2% Fe of "defects" onto the Rh sublattice makes Tt drop by 290 K. This hypersensitivity explains the narrow compositional range of the transition and impurity doping effects.

  18. Optical Evidence of Itinerant-Localized Crossover of 4f Electrons in Cerium Compounds

    NASA Astrophysics Data System (ADS)

    Kimura, Shin-ichi; Kwon, Yong Seung; Matsumoto, Yuji; Aoki, Haruyoshi; Sakai, Osamu

    2016-08-01

    Cerium (Ce)-based heavy-fermion materials have a characteristic double-peak structure (mid-IR peak) in the optical conductivity [σ(ω)] spectra originating from the strong conduction (c)-f electron hybridization. To clarify the behavior of the mid-IR peak at a low c-f hybridization strength, we compared the σ(ω) spectra of the isostructural antiferromagnetic and heavy-fermion Ce compounds with the calculated unoccupied density of states and the spectra obtained from the impurity Anderson model. With decreasing c-f hybridization intensity, the mid-IR peak shifts to the low-energy side owing to the renormalization of the unoccupied 4f state, but suddenly shifts to the high-energy side owing to the f-f on-site Coulomb interaction at a slight localized side from the quantum critical point (QCP). This finding gives us information on the change in the electronic structure across QCP.

  19. Local electronic effects and irradiation resistance in high-entropy alloys

    SciTech Connect

    Egami, Takeshi; Stocks, George Malcolm; Nicholson, Don; Khorgolkhuu, Od; Ojha, Madhusudan

    2015-01-01

    High-entropy alloys are multicomponent solid solutions in which various elements with different chemistries and sizes occupy the same crystallographic lattice sites. Thus, none of the atoms perfectly fit the lattice site, giving rise to considerable local lattice distortions and atomic-level stresses. These characteristics can be beneficial for performance under both radiation and in a high-temperature environment, making them attractive candidates as nuclear materials. We discuss electronic origin of the atomic-level stresses based upon first-principles calculations using a density functional theory approach.

  20. Inelastic electron tunneling spectroscopy of local “spin accumulation” devices

    SciTech Connect

    Tinkey, Holly N.; Li, Pengke; Appelbaum, Ian

    2014-06-09

    We investigate the origin of purported “spin accumulation” signals observed in local “three-terminal” (3T) measurements of ferromagnet/insulator/n-Si tunnel junctions using inelastic electron tunneling spectroscopy (IETS). Voltage bias and magnetic field dependences of the IET spectra were found to account for the dominant contribution to 3T magnetoresistance, thus indicating that it arises from inelastic tunneling through impurities and defects at junction interfaces and within the barrier, rather than from spin accumulation due to pure elastic tunneling into bulk Si as has been previously assumed.

  1. Local Coulomb explosion of boron nitride nanotubes under electron beam irradiation.

    PubMed

    Wei, Xianlong; Tang, Dai-Ming; Chen, Qing; Bando, Yoshio; Golberg, Dmitri

    2013-04-23

    In many previous reports, the engineering of nanostructures using electron beam irradiation (EBI) in a high vacuum has primarily been based on the knock-on atom displacement. Herein, we report a new phenomenon under EBI that can also be effectively used to engineer a nanostructure: local Coulomb explosion (LCE) of cantilevered multiwalled boron nitride nanotubes (BNNTs) resulted from their profound positive charging. The nanotubes are gradually shortened, while the tubular shells at free ends are torn into graphene-like pieces and then removed during LCE. The phenomenon is dependent not only on the characteristics of an incident electron beam, as in the case of a common knock-on process, but also on the cantilevered tube length. Only after the electron beam density and tube length exceed the threshold values can LCE take place, and the threshold value for one of the parameters decreases with increasing the value of the other one. A model based on the diffusion of electron-irradiation-induced holes along a BNNT is proposed to describe the positive charge accumulation and can well explain the observed LCE. LCE opens up an efficient and versatile way to engineer BNNTs and other dielectric nanostructures with a shorter time and a lower beam density than those required for the knock-on effect-based engineering. PMID:23458341

  2. Charge density stabilised local electron spin pair states in insulating polymers

    SciTech Connect

    Serra, S.; Dissado, L. A.

    2014-12-14

    A model is presented that addresses the energy stability of localized electron states in insulating polymers with respect to delocalized free electron-like states at variable charge densities. The model was derived using an effective Hamiltonian for the total energy of electrons trapped in large polarons and spin-paired bipolarons, which includes the electrostatic interaction between charges that occurs when the charge density exceeds the infinite dilution limit. The phase diagram of the various electronic states with respect to the charge density is derived using parameters determined from experimental data for polyethylene, and it is found that a phase transition from excess charge in the form of stable polarons to a stable state of bipolarons with charge = 2 and spin number S = 0 is predicted for a charge density between 0.2 C/m{sup 3} and ∼2 C/m{sup 3}. This transition is consistent with a change from low mobility charge transport to charge transport in the form of pulses with a mobility orders of magnitude higher that has been observed in several insulating polymers.

  3. Thomson Scattering Observation of Non-Maxwellian EEDF and the Effect of Local Electron Heating

    NASA Astrophysics Data System (ADS)

    Kono, A.; Funahashi, H.

    2001-10-01

    Laser Thomson scattering measurements were carried out to study electron energy distribution function (EEDF) of inductively coupled plasmas using C_4F_8/Ar and CF_4/Ar mixture gases. The plasma was produced using a one-turn coil antenna immersed in the plasma at a total pressure of 25 mTorr. A specially designed triple-grating spectrometer was used, which produces Thomson spectra on the output focal plane with the interfering Rayleigh and stray components highly suppressed; an ICCD camera operated in the photon-counting mode was used for multichannel detection of the spectrum. At a RF (13.56 MHz) input power of 300 W in the case of pure Ar plasma, EEDF was Maxwellian with an enectron density >10^12 cm-3. Upon mixing of C_4F8 as well as CF_4, decrease in the electron density and upward bend of the plot of the Thomson spectrum (energy vs. logarithmic scattering intensity) at energies around 5 eV was observed. The mechanism for producing this bend was studied via Monte-Carlo particle simulation. The results indicate that electron heating in a uniform electric field does not lead to upward bend; electrons should be heated locally near the antenna surface where the RF electric field is strong and cooled in other part of the plasma by inelastic collisions.

  4. Inhibition of insulin production by cyproheptadine in RINm5F rat insulinoma cells.

    PubMed

    Miller, C P; Reape, T J; Fischer, L J

    1993-09-01

    The clonal insulin producing cell line RINm5F was evaluated as a model for the action of cyproheptadine (CPH)-like diabetogenic compounds in the rat pancreas. Treatment with 10 microM CPH and selected structural analogs under culture conditions produced a progressive loss of cellular insulin which reached 30% of control within 24 hours. Comparison of the activities of the analogs 4-diphenylmethylpiperidine (4-DPMP) and 2-diphenylmethylpiperidine (2-DPMP) to produce cellular insulin depletion showed that 4-DPMP was as active as CPH but 2-DPMP had no activity at the highest concentration employed (10 microM). The CPH metabolite desmethyl CPH-epoxide was five times more active than the parent compound in producing loss of insulin in RINm5F cells. These results are consistent with previously published results of CPH actions in vivo. An inhibition of insulin biosynthesis with no loss of preproinsulin mRNA occurred in RINm5F cells treated with CPH or DMCPH-epoxide. This suggests that an effect on transcription may not be the primary action by which CPH and its analogs inhibit insulin synthesis in vivo. PMID:8263899

  5. Transduced Tat-DJ-1 protein inhibits cytokines-induced pancreatic RINm5F cell death.

    PubMed

    Jo, Hyo Sang; Yeo, Hyeon Ji; Cha, Hyun Ju; Kim, Sang Jin; Cho, Su Bin; Park, Jung Hwan; Lee, Chi Hern; Yeo, Eun Ji; Choi, Yeon Joo; Eum, Won Sik; Choi, Soo Young

    2016-05-01

    Loss of pancreatic β-cells by oxidative stress or cytokines is associated with diabetes mellitus (DM). DJ-1 is known to as a multifunctional protein, which plays an important role in cell survival. We prepared cell permeable wild type (WT) and mutant type (M26I) Tat-DJ-1 proteins to investigate the effects of DJ-1 against combined cytokines (IL-1β, IFN-γ and TNF-α)-induced RINm5F cell death. Both Tat-DJ-1 proteins were transduced into RINm5F cells. WT Tat-DJ-1 proteins significantly protected against cell death from cytokines by reducing intracellular toxicities. Also, WT Tat-DJ-1 proteins markedly regulated cytokines-induced pro- and anti-apoptosis proteins. However, M26I Tat-DJ-1 protein showed relatively low protective effects, as compared to WT Tat-DJ-1 protein. Our experiments demonstrated that WT Tat-DJ-1 protein protects against cytokine-induced RINm5F cell death by suppressing intracellular toxicities and regulating apoptosisrelated protein expression. Thus, WT Tat-DJ-1 protein could potentially serve as a therapeutic agent for DM and cytokine related diseases. [BMB Reports 2016; 49(5): 297-302]. PMID:26996344

  6. Azide interaction with 4f and 5f ions in aqueous solutions. I. Trivalent ions

    SciTech Connect

    Musikas, C.; Cuillerdier, C.; Livet, J.; Forchioni, A.; Chachaty, C.

    1983-08-31

    Solvent extraction and UV, Raman, and NMR spectroscopic studies were carried out on trivalent actinide and lanthanide aqueous azido complexes. Unlike trivalent d transition ions (..beta../sub 11/ approx. = 10/sup 5/) 5f and 4f aqueous azido complexes are weak (..beta../sub 11/ approx. = 2.5 for neodymium azide complexes (Nd(N/sub 3/)/sup 2 +/)), but the trivalent actinides exhibit formation constants 1 order of magnitude higher than the lanthanides. All the spectroscopic methods indicate that we are dealing with inner-sphere complexes and actinide-lanthanide differences must be attributed to higher covalent contributions in the 5f azides. /sup 15/N NMR combined with /sup 1/H NMR served to investigate the azide binding properties. With the trivalent 5f and 4f ions the binding occurs by one of the terminal nitrogen atoms. The M-N bond distance is close to 2.75 A. The lanthanide(III)-(linear azide) moieties are bent with a bond angle close to 135/sup 0/, unlike the homologous linear thiocyanate complexes. 7 figures, 4 tables.

  7. Electronic transport in graphene structure: from weak to strong localization regimes

    NASA Astrophysics Data System (ADS)

    Lherbier, Aurelien

    2015-03-01

    Graphene, often named the wonder material for its many fascinating properties, has sparked out intense research activities over the last decade. Electronic transport in graphene became rapidly an important research field because of the early reported extremely high charge carrier mobility which triggered large expectations for nanoelectronic devices. Besides mobilities, graphene samples can exhibit particularly long electronic coherence lengths which allow for phase-related quantum transport phenomena such as the weak and strong localization transport regimes. This makes graphene a remarkable playground for fundamental studies of localization theory in low-dimensional systems. In this presentation, using tight-binding models enriched by first principle calculations, and a real-space Kubo-Greenwood method, multiscale simulations of the electronic transport in various graphene-based systems will be discussed. Such an approach allows for computing transport properties of systems containing millions of atoms reaching therefore the experimental sample size. In order to tailor graphene properties, chemical and/or structural modifications are widely used. However, such modifications act as scattering defects and usually deteriorate transport properties. Open a band gap while maintaining good mobility is a typical illustration of this dual problem. The influence of various chemical and structural defects will be analyzed. In particular, the consequences of unbalanced sublattice nitrogen doping in graphene and the case of highly defective graphene structures exhibiting strong Anderson insulator behaviors will be examined. Defects being even more detrimental for transport in 1D structures, a synthesis method that is free of defects is highly desirable. A solution is provided by a bottom-up chemistry approach where precursor monomers are self-assembled. The electronic transport and the potential for nanoelectronics of such defect-free carbon ribbons will also be discussed.

  8. TiO2 nanotube arrays for photocatalysis: Effects of crystallinity, local order, and electronic structure

    DOE PAGESBeta

    Liu, Jing; Hosseinpour, Pegah M.; Luo, Si; Heiman, Don; Menon, Latika; Arena, Dario A.; Lewis, Laura H.

    2014-11-19

    To furnish insight into correlations of electronic and local structure and photoactivity, arrays of short and long TiO₂ nanotubes were synthesized by electrochemical anodization of Ti foil, followed by thermal treatment in O₂ (oxidizing), Ar (inert), and H₂ (reducing) environments. The physical and electronic structures of these nanotubes were probed with x-ray diffraction, scanning electron microscopy, and synchrotron-based x-ray absorption spectroscopy, and correlated with their photocatalytic properties. The photocatalytic activity of the nanotubes was evaluated by monitoring the degradation of methyl orange under UV-VIS light irradiation. Results show that upon annealing at 350 °C all as-anodized amorphous TiO₂ nanotube samplesmore » partially transform to the anatase structure, with variations in the degree of crystallinity and in the concentration of local defects near the nanotubes' surface (~5 nm) depending on the annealing conditions. Degradation of methyl orange was not detectable for the as-anodized TiO₂ nanotubes regardless of their length. The annealed long nanotubes demonstrated detectable catalytic activity, which was more significant with the H₂-annealed nanotubes than with the Ar- and O₂-annealed nanotube samples. This enhanced photocatalytic response of the H₂-annealed long nanotubes relative to the other samples is positively correlated with the presence of a larger concentration of lattice defects (such as Ti3+ and anticipated oxygen vacancies) and a slightly lower degree of crystallinity near the nanotube surface. These physical and electronic structural attributes impact the efficacy of visible light absorption; moreover, the increased concentration of surface defects is postulated to promote the generation of hydroxyl radicals and thus accelerate the photodegradation of the methyl orange. The information obtained from this study provides unique insight into the role of the near-surface electronic and defect structure

  9. Localized heating of electrons in ionization zones: Going beyond the Penning-Thornton paradigm in magnetron sputtering

    SciTech Connect

    Anders, André

    2014-12-15

    The fundamental question of how energy is supplied to a magnetron discharge is commonly answered by the Penning-Thornton paradigm invoking secondary electrons. Recently, Huo and coworkers (Plasma Sources Sci. Technol. 22, 045005 (2013)) used a global discharge model to show that electron heating in the electric field of the magnetic presheath is dominant over heating by secondary electrons. In this contribution, this concept is applied locally taking into account the electric potential structure of ionization zones. Images of ionization zones can and should be interpreted as diagrams of the localization of high electric potential and related electron energy.

  10. Local ionospheric electron density reconstruction from simultaneous ground-based GNSS and ionosonde measurements

    NASA Astrophysics Data System (ADS)

    Stankov, S. M.; Warnant, R.; Stegen, K.

    2009-04-01

    The purpose of the LIEDR (Local Ionospheric Electron Density Reconstruction) system is to acquire and process data from simultaneous ground-based GNSS TEC and digital ionosonde measurements, and subsequently to deduce the vertical electron density distribution in the local ionosphere. LIEDR is primarily designed to operate in real time for service applications, and, if sufficient data from solar and geomagnetic observations are available, to provide short-term forecast as well. For research applications and further development of the system, a post-processing mode of operation is also envisaged. In essence, the reconstruction procedure consists in the following. The high-precision ionosonde measurements are used for directly obtaining the bottom part of the electron density profile. The ionospheric profiler for the lower side (i.e. below the density peak height, hmF2) is based on the Epstein layer functions using the known values of the critical frequencies, foF2 and foE, and the propagation factor, M3000F2. The corresponding bottom-side part of the total electron content is calculated from this profile and is then subtracted from the GPS TEC value in order to obtain the unknown portion of the TEC in the upper side (i.e. above the hmF2). Ionosonde data, together with the simultaneously-measured TEC and empirically obtained O+/H+ ion transition level values, are all required for the determination of the topside electron density scale height. The topside electron density is considered as a sum of the constituent oxygen and hydrogen ion densities with unknown vertical scale heights. The latter are calculated by solving a system of transcendental equations that arise from the incorporation of a suitable ionospheric profiler (Chapman, Epstein, or Exponential) into formulae describing ionospheric conditions (plasma quasi-neutrality, ion transition level). Once the topside scale heights are determined, the construction of the vertical electron density distribution in the

  11. Three-dimensional localization of immunogold markers using two tilted electron microscope recordings.

    PubMed Central

    Starink, J P; Humbel, B M; Verkleij, A J

    1995-01-01

    A method is presented to determine the three-dimensional positions of immuno-labeled gold markers from tilted electron micrograph recordings by using image processing techniques. The method consists of three basic modules: localization of the markers in the recordings, estimation of the motion parameters, and matching corresponding markers between the views. Localization consists of a segmentation step based on edge detection and region growing. It also allows for the separation of (visually) aggregated markers. Initial estimates for the motion parameters are obtained from a small number of user-indicated correspondences. A matching algorithm based on simulated annealing is used to find corresponding markers. With the resulting mapping, the motion parameters are updated and used in a new matching step, etc. Once the parameters are stable, the marker depths are retrieved. The developed method has been applied to semithin resin sections of A431 cells labeled for DNA and detected by silver-enhanced ultrasmall gold particles. It represents a reliable method to analyze the three-dimensional distribution of gold markers in electron microscope samples. Images FIGURE 2 FIGURE 5 PMID:7612861

  12. Local electron heating in the Io plasma torus associated with Io from HISAKI satellite observation

    NASA Astrophysics Data System (ADS)

    Tsuchiya, Fuminori; Kagitani, Masato; Yoshioka, Kazuo; Kimura, Tomoki; Murakami, Go; Yamazaki, Atsushi; Nozawa, Hiromasa; Kasaba, Yasumasa; Sakanoi, Takeshi; Uemizu, Kazunori; Yoshikawa, Ichiro

    2015-12-01

    Io-correlated brightness change in the Io plasma torus (IPT) was discovered by the Voyager spacecraft, showing evidence of local electron heating around Io. However, its detailed properties and the cause of electron heating are still open issues. The extreme ultraviolet spectrograph on board the HISAKI satellite continuously observed the IPT from the end of December 2013 to the middle of January 2014. The variation in the IPT brightness showed that clear periodicity associated with Io's orbital period (42 h) and that the bright region was located downstream of Io. The amplitude of the periodic variation was larger at short wavelengths than at long wavelengths. From spectral analyses, we found that Io-correlated brightening is caused by the increase in the hot electron population in the region downstream of Io. We also found that the brightness depends on the system III longitude and found primary and secondary peaks in the longitude ranges of 100-130° and 250-340°, respectively. Io's orbit crosses the center of the IPT around these longitudes. This longitude dependence suggests that the electron heating process is related to the plasma density around Io. The total radiated power from the IPT in January 2014 was estimated to be 1.4 TW in the wavelength range from 60 to 145 nm. The Io-correlated component produced 10% of this total radiated power. The interaction between Io and the IPT continuously produces a large amount of energy around Io, and 140 GW of that energy is immediately converted to hot electron production in the IPT.

  13. Effect of spin-orbit and on-site Coulomb interactions on the electronic structure and lattice dynamics of uranium monocarbide

    NASA Astrophysics Data System (ADS)

    Wdowik, U. D.; Piekarz, P.; Legut, D.; Jagło, G.

    2016-08-01

    Uranium monocarbide, a potential fuel material for the generation IV reactors, is investigated within density functional theory. Its electronic, magnetic, elastic, and phonon properties are analyzed and discussed in terms of spin-orbit interaction and localized versus itinerant behavior of the 5 f electrons. The localization of the 5 f states is tuned by varying the local Coulomb repulsion interaction parameter. We demonstrate that the theoretical electronic structure, elastic constants, phonon dispersions, and their densities of states can reproduce accurately the results of x-ray photoemission and bremsstrahlung isochromat measurements as well as inelastic neutron scattering experiments only when the 5 f states experience the spin-orbit interaction and simultaneously remain partially localized. The partial localization of the 5 f electrons could be represented by a moderate value of the on-site Coulomb interaction parameter of about 2 eV. The results of the present studies indicate that both strong electron correlations and spin-orbit effects are crucial for realistic theoretical description of the ground-state properties of uranium carbide.

  14. Self-localized states for electron transfer in nonlocal continuum deformable media

    NASA Astrophysics Data System (ADS)

    Cisneros-Ake, Luis A.

    2016-08-01

    We consider the problem of electron transport in a deformable continuum medium subjected to an external harmonic substrate potential. We then consider the quasi-stationary state of the full problem to find a Gross-Pitaevskii type equation with a nonlocal external potential, which is solved by variational and numerical means (considered as the exact solution) to find the parameter conditions for the existence of self-localized solutions. The variational approach predicts a threshold on the on-site or nonlocality parameter where localized solutions cease to exist from the Non-Linear Schrödinger soliton limit. A numerical continuation of stationary state solutions in the corresponding discrete system is used to confirm the prediction of the turning value in the on-site term. We finally study the full stationary state and make use of an approximation, proposed by Briedis et al. [17], for the nonlocal term, corresponding to strong nonlocalities, to find analytic expressions for self-localized states in terms of the series solutions of a nonlinear modified Bessel equation.

  15. Subcellular Localization of the Sigma-1 Receptor in Retinal Neurons — an Electron Microscopy Study

    PubMed Central

    Mavlyutov, Timur A.; Epstein, Miles; Guo, Lian-Wang

    2015-01-01

    The Sigma-1 receptor (S1R) is known to play a protective role in the central nervous system including the retina. A major barrier for understanding the underlying mechanism is an ambiguity of S1R subcellular localizations. We thus conducted the first electron microscopy (EM) study of S1R subcellular distribution in the mouse retina. Immuno-EM imaging showed previously under-appreciated S1R presence in photoreceptor cells. Unlike in other cell types in previous reports, in photoreceptor cells S1R was found in the nuclear envelope but not localized in the endoplasmic reticulum (ER), raising a possibility of S1R-mediated modulatory mechanisms different than conventionally thought. While in bipolar cells S1R was detected only in the nuclear envelope, in ganglion cells S1R was identified predominantly in the nuclear envelope and found in the ER as well. A predominant localization of S1R in the nuclear envelope in all three retinal neurons implicates a potential role of S1R in modulating nuclear activities. Moreover, its absence in the plasma membrane and presence in the subsurface ER cisternae that are juxtaposed to the plasma membrane in ganglion cells may lend mechanistic insights generally important for frequently reported S1R modulations of ion channels in neurons. PMID:26033680

  16. Subcellular localization of the sigma-1 receptor in retinal neurons - an electron microscopy study.

    PubMed

    Mavlyutov, Timur A; Epstein, Miles; Guo, Lian-Wang

    2015-01-01

    The Sigma-1 receptor (S1R) is known to play a protective role in the central nervous system including the retina. A major barrier for understanding the underlying mechanism is an ambiguity of S1R subcellular localizations. We thus conducted the first electron microscopy (EM) study of S1R subcellular distribution in the mouse retina. Immuno-EM imaging showed previously under-appreciated S1R presence in photoreceptor cells. Unlike in other cell types in previous reports, in photoreceptor cells S1R was found in the nuclear envelope but not localized in the endoplasmic reticulum (ER), raising a possibility of S1R-mediated modulatory mechanisms different than conventionally thought. While in bipolar cells S1R was detected only in the nuclear envelope, in ganglion cells S1R was identified predominantly in the nuclear envelope and found in the ER as well. A predominant localization of S1R in the nuclear envelope in all three retinal neurons implicates a potential role of S1R in modulating nuclear activities. Moreover, its absence in the plasma membrane and presence in the subsurface ER cisternae that are juxtaposed to the plasma membrane in ganglion cells may lend mechanistic insights generally important for frequently reported S1R modulations of ion channels in neurons. PMID:26033680

  17. Matrix-product-state method with local basis optimization for nonequilibrium electron-phonon systems

    NASA Astrophysics Data System (ADS)

    Heidrich-Meisner, Fabian; Brockt, Christoph; Dorfner, Florian; Vidmar, Lev; Jeckelmann, Eric

    We present a method for simulating the time evolution of quasi-one-dimensional correlated systems with strongly fluctuating bosonic degrees of freedom (e.g., phonons) using matrix product states. For this purpose we combine the time-evolving block decimation (TEBD) algorithm with a local basis optimization (LBO) approach. We discuss the performance of our approach in comparison to TEBD with a bare boson basis, exact diagonalization, and diagonalization in a limited functional space. TEBD with LBO can reduce the computational cost by orders of magnitude when boson fluctuations are large and thus it allows one to investigate problems that are out of reach of other approaches. First, we test our method on the non-equilibrium dynamics of a Holstein polaron and show that it allows us to study the regime of strong electron-phonon coupling. Second, the method is applied to the scattering of an electronic wave packet off a region with electron-phonon coupling. Our study reveals a rich physics including transient self-trapping and dissipation. Supported by Deutsche Forschungsgemeinschaft (DFG) via FOR 1807.

  18. Anchor balloons assisted deep intubation of 5F catheters for uncrossable lesions.

    PubMed

    Zhang, S; Xu, K; Yang, N; Li, C

    2016-01-01

    A number of treatment strategies for complex coronary lesions have been utilized in varying clinical settings over the last decade. However, cardiologists still encounter some difficult scenarios such as variant coronary artery origins, severely calcified and highly tortuous lesions. We report four cases in which the stents failed to cross lesions using the conventional percutaneous coronary intervention techniques, but all the target lesions were successfully stented finally using a new combined technique of anchor balloon assisted deep intubation of 5F "child-in-mother" catheter. PMID:27022813

  19. The Contribution of Millisecond Pulsars to the Local Electron / Positron Spectrum

    NASA Astrophysics Data System (ADS)

    Venter, Christo; Buesching, Ingo; Harding, Alice; Kopp, Andreas; Gonthier, Peter

    The high energies of gamma-ray photons (as well as the presence of lower-energy photons) coupled with the intense magnetic fields characterizing younger pulsars enable formation of electron-positron pair cascades which fills the pulsar magnetosphere with plasma and also feeds an outflowing particle wind that may create a surrounding pulsar wind nebula (PWN). Although this scenario was originally thought to be unique to the younger pulsar population, Fermi LAT demonstrated that the light curves of millisecond pulsars (MSPs) are generally very similar to those of younger pulsars, requiring copious pair production even for this older class with much lower surface magnetic fields and spin-down power. These pair cascades may thus be a primary source of Galactic electrons and positrons, and may present an astrophysical explanation for the observed enhancement in positron flux in the high-energy band. We investigate Galactic MSPs contribution to the flux of local cosmic-ray electrons and positrons. We use a population synthesis code to predict the source properties (number, position, and power) of the present-day Galactic MSPs, taking into account the latest Fermi observations to calibrate the model output. Next, we simulate pair cascade spectra from these MSPs using a model that invokes an offset-dipole magnetic field, as this increases the pair production rate relative to a standard dipole field geometry. The model source pair spectra may extend to several TeV, depending on pulsar properties, neutron star equation of state, and magnetic polar cap offset. Since MSPs are not surrounded by PWNe or supernova shells, we can assume that the pairs escape from the pulsar environment without energy loss and undergo losses only in the intergalactic medium. We lastly compute the spectrum of the transported electrons and positrons at Earth, following their diffusion and energy loss through the Galaxy. We will compare our results with the observed local interstellar spectrum and

  20. Implications of Voyager 1 observations beyond the heliopause for the local interstellar electron spectrum

    SciTech Connect

    Bisschoff, D.; Potgieter, M. S.

    2014-10-20

    Cosmic-ray observations made by the Voyager 1 spacecraft outside the dominant modulating influence of the heliosphere finally allow the comparison of computed galactic spectra with experimental data at lower energies. These computed spectra, based on galactic propagation models, can now be compared with observations at low energies by Voyager 1 and at high energies by the PAMELA space detector at Earth. This improves understanding of basic propagation effects and also provides solar modulation studies with reliable input spectra from 1 MeV to 100 GeV. We set out to reproduce the Voyager 1 electron observations in the energy range of 6-60 MeV, as well as the PAMELA electron spectrum above 10 GeV, using the GALPROP code. By varying the source spectrum and galactic diffusion parameters, specifically the rigidity dependence of spatial diffusion, we find local interstellar spectra that agree with both power-law spectra observed by Voyager 1 beyond the heliopause. The local interstellar spectrum between ∼1 MeV and 100 GeV indicates that it is the combination of two power laws, with E {sup –(1.45} {sup ±} {sup 0.15)} below ∼100 MeV and E {sup –(3.15} {sup ±} {sup 0.05)} above ∼100 MeV. A gradual turn in the spectral shape matching the power laws is found, between 2.0 ± 0.5) GeV and (100 ± 10) MeV. According to our simplified modeling, this transition is caused primarily by galactic propagation effects. We find that the intensity beyond the heliopause at 10 MeV is (350 ± 50) electrons m{sup –2} s{sup –1} sr{sup –1} MeV{sup –1}, decreasing to (50 ± 5) electrons m{sup –2} s{sup –1} sr{sup –1} MeV{sup –1} at 100 MeV.

  1. Localized heating of electrons in ionization zones: Going beyond the Penning-Thornton paradigm in magnetron sputtering

    SciTech Connect

    Anders, Andre

    2014-12-07

    The fundamental question of how energy is supplied to a magnetron discharge is commonly answered by the Penning-Thornton paradigm invoking secondary electrons. Huo et al. (Plasma Sources Sci. Technol. 22, 045005, (2013)) used a global discharge model to show that electron heating in the electric field of the magnetic presheath is dominant. In this contribution, this concept is applied locally taking into account the electric potential structure of ionization zones. Images of ionization zones can and should be interpreted as diagrams of the localization of electric potential and related electron energy, where certain collisions promote or dampen their formation.

  2. Probing the local environment of a single OPE3 molecule using inelastic tunneling electron spectroscopy

    PubMed Central

    2015-01-01

    Summary We study single-molecule oligo(phenylene ethynylene)dithiol junctions by means of inelastic electron tunneling spectroscopy (IETS). The molecule is contacted with gold nano-electrodes formed with the mechanically controllable break junction technique. We record the IETS spectrum of the molecule from direct current measurements, both as a function of time and electrode separation. We find that for fixed electrode separation the molecule switches between various configurations, which are characterized by different IETS spectra. Similar variations in the IETS signal are observed during atomic rearrangements upon stretching of the molecular junction. Using quantum chemistry calculations, we identity some of the vibrational modes which constitute a chemical fingerprint of the molecule. In addition, changes can be attributed to rearrangements of the local molecular environment, in particular at the molecule–electrode interface. This study shows the importance of taking into account the interaction with the electrodes when describing inelastic contributions to transport through single-molecule junctions. PMID:26885460

  3. Electronic scattering of pseudo-magnetic field induced by local bump in graphene

    NASA Astrophysics Data System (ADS)

    Yang, Mou; Cui, Yan; Wang, Rui-Qiang; Zhao, Hong-Bo

    2012-10-01

    We investigated the electronic scattering properties of a local bump strain in graphene sheet in frame of Born approximation. The differential scattering cross section is a function of outgoing and incident angles and has the six-fold rotational symmetry with respect to both angles. The incident plane wave is scattered into two backward fan-waves in different directions in low energy limit and is split into two branches spanning the angle reversely proportional to the incident wavevector k in high energy limit. The total scattering cross section depends on incident wavevector by the form k5 in the former limit, while it is independent of k and sensitive to the incident orientation in the latter limit. We explained these features using the symmetry of the strain-induced pseudo-magnetic field.

  4. Localization of the proteasomal ubiquitin receptors Rpn10 and Rpn13 by electron cryomicroscopy

    PubMed Central

    Sakata, Eri; Bohn, Stefan; Mihalache, Oana; Kiss, Petra; Beck, Florian; Nagy, Istvan; Nickell, Stephan; Tanaka, Keiji; Saeki, Yasushi; Förster, Friedrich; Baumeister, Wolfgang

    2012-01-01

    Two canonical subunits of the 26S proteasome, Rpn10 and Rpn13, function as ubiquitin (Ub) receptors. The mutual arrangement of these subunits—and all other non-ATPase subunits—in the regulatory particle is unknown. Using electron cryomicroscopy, we calculated difference maps between wild-type 26S proteasome from Saccharomyces cerevisiae and deletion mutants (rpn10Δ, rpn13Δ, and rpn10Δrpn13Δ). These maps allowed us to localize the two Ub receptors unambiguously. Rpn10 and Rpn13 mapped to the apical part of the 26S proteasome, above the N-terminal coiled coils of the AAA-ATPase heterodimers Rpt4/Rpt5 and Rpt1/Rpt2, respectively. On the basis of the mutual positions of Rpn10 and Rpn13, we propose a model for polyubiquitin binding to the 26S proteasome. PMID:22215586

  5. The impact of pedestal turbulence and electron inertia on edge-localized-mode crashes

    SciTech Connect

    Xi, P. W.; Xu, X. Q.; Diamond, P. H.

    2014-05-15

    We demonstrate that the occurrence of Edge-Localized-Modes (ELM) crashes does not depend only on the linear peeling-ballooning threshold, but also relies on nonlinear processes. Wave-wave interaction constrains the growth time of a mode, thus inducing a shift in the criterion for triggering an ELM crash. An ELM crash requires the P-B growth rate to exceed a critical value γ>γ{sub c}, where γ{sub c} is set by 1/τ{sup ¯}{sub c}, and τ{sup ¯}{sub c} is the averaged mode phase coherence time. For 0<γ<γ{sub c}, P-B turbulence develops but drives enhanced turbulent transport. We also show that electron inertia dramatically changes the instability threshold when density is low. However, P-B turbulence alone cannot generate enough current transport to allow fast reconnection during an ELM crash.

  6. DOLORS: versatile strategy for internal labeling and domain localization in electron microscopy.

    PubMed

    Lau, Pick-Wei; Potter, Clinton S; Carragher, Bridget; MacRae, Ian J

    2012-12-01

    Single-particle electron microscopy (EM) is a powerful tool for studying the structures of large biological molecules. However, the achievable resolution does not always allow for direct recognition of individual protein domains. Labels that can be visualized by EM have been developed for protein termini, but tagging internal domains remains a challenge. We describe a robust strategy for determining the position of internal sites within EM maps, termed domain localization by RCT sampling (DOLORS). DOLORS uses monovalent streptavidin added posttranslationally to tagged sites in the target protein. Internal labels generally display less conformational flexibility than terminal labels, providing more precise positional information. Automated methods are used to rapidly generate assemblies of unique 3D models allowing the attachment sites of labeled domains to be accurately identified and thus provide an overall architectural map of the molecule. PMID:23217681

  7. Photocatalytically Active Oligomeric Graphitic Carbon Nitride: Conformational Flexibility, Electronic Levels, Carrier Localization

    NASA Astrophysics Data System (ADS)

    Blum, Volker; Lau, Vincent; Botari, Tiago; Huhn, William; Lotsch, Bettina V.

    2015-03-01

    Polymers consisting of bridged heptazine units (often called ``graphitic carbon nitride'' or ``g-C3N4'') show considerable promise as photocatalysts for solar hydrogen evolution. Recent experimental evidence suggests that oligomeric rather than fully polymerized ``g-C3N4'' exhibits increased intrinsic photocatalytic activity. Using density-functional theory (DFT; van der Waals corrected PBE functional for conformers, hybrid DFT and GW for electronic levels), we show that considerable conformational flexibility exists for the heptazine trimers and tetramers. Analysis of HOMO and LUMO locations as well as trends in photocatalytic activity among heptazine oligomers and polymers reveals the NH2 groups of the oligomers as potential charge-transfer sites. We show that conformational variations of the oligomers can lead to significant, electrostatically motivated carrier localization effects. We suggest that NH2 side groups and the intrinsic conformational variations of the oligomeric species lead to the observed enhanced catalytic activity.

  8. Effect of nuclear mass on carrier-envelope-phase-controlled electron localization in dissociating molecules

    NASA Astrophysics Data System (ADS)

    Xu, Han; Xu, Tian-Yu; He, Feng; Kielpinski, D.; Sang, R. T.; Litvinyuk, I. V.

    2014-04-01

    We explore the effect of nuclear mass on the laser-driven electron localization process. We dissociate a mixed H2 and D2 target with intense, carrier-envelope-phase (CEP) stable 6 fs laser pulses and detect the products in a reaction microscope. We observe a very strong CEP-dependent asymmetry in proton and deuteron emission for low dissociation energy channels. This asymmetry is stronger for H2 than for D2. We also observe a large CEP offset between the asymmetry spectra for H2 and D2. Our theoretical simulations, based on a one-dimensional two-channel model, agree very well with the asymmetry spectra, but fail to account properly for the phase difference between the two isotopes.

  9. A statistical characterization of local mid-latitude total electron content

    SciTech Connect

    Gail, W.B.; Prag, A.B.; Coco, D.S.; Coker, C.

    1993-09-01

    The integrated line-of-slight electron density within the ionosphere, known as the total electron content (TEC), is commonly used to quantify ionospheric propagation effects. In order to extrapolate single-point measurements of TEC to other locations and times, some characterization of the TEC spatiotemporal variation must be available. Using a four-channel receiver tracking coded signals from the NAVSTAR Global Positioning System satellites, estimates of both the mean variation and correlation coefficient have been made for the approximately 1200-km or 1-hour local time radius ionospheric region within view of a mid-latitude station. Results were obtained for morning and midday over a 4-week period near the autumnal equinox in 1989. The derived mean variation was found to be well characterized by linear functions of the local time and latitude separation between the ground site and the ionospheric penetration point of the signal. The correlation coefficient during midday was found to decrease linearly with latitude, longitude, and time separation, with values of about 0.91 for a 1000-km separation and 0.98 for a 1-hour separation. During morning hours the longitude and time coefficients were similar to the midday values, but the latitude coefficient was found to have a nonlinear dependence, with values as small as 0.70. The combined results suggest that the decorrelation is due primarily to longer term TEC fluctuation, such as day-to-day variation in the TEC spatial dependence, rather than to transient effects such as traveling ionospheric disturbances. The analysis provides a spatiotemporal characterization of TEC that can be used to extrapolate TEC values from single-point measurements. 13 refs., 8 figs.

  10. Electronic transport and the localization length in the quantum Hall effect

    NASA Astrophysics Data System (ADS)

    Furlan, M.

    1998-06-01

    We report on recent experimental results from transport measurements with large Hall bars made of high- mobility GaAs/AlxGa1-xAs heterostructures. Thermally activated conductivities and hopping transport were investigated in the integer quantum Hall regime. The predominant transport processes in two dimensions are discussed. The implications of transport regime on prefactor universality and on the relation between ρxx and ρxy are studied. Particularly in the Landau-level tails, a strictly linear dependence δρxy(ρxx) was found, with pronounced asymmetries with respect to the plateau center. At low temperatures, Ohmic (temperature-dependent) as well as non-Ohmic (current-dependent) transport were investigated and analyzed on the basis of variable-range hopping theory. The non-Ohmic regime could successfully be described by an effective electron temperature model. The results from either the Ohmic transport or from a comparison of Ohmic and non-Ohmic data allowed us to determine the localization length ξ in two different ways. The observed divergence of ξ(ν) with the filling factor ν approaching a Landau-level center, is in qualitative agreement with scaling theories of electron localization. The absolute values of ξ far from the ρxx peaks are compared with theoretical predictions. On one hand, discrepancies between the ξ results obtained from the two experimental methods are attributed to an inhomogeneous electric-field distribution. Extrapolation yields an effective width of dominant potential drop of about 100 μm. On the other hand, our analysis suggests a divergence of the dielectric function ɛr~ξβ with β~=1.

  11. Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation.

    PubMed

    Andrés, Juan; Berski, Sławomir; Silvi, Bernard

    2016-07-01

    Probing the electron density transfers during a chemical reaction can provide important insights, making possible to understand and control chemical reactions. This aim has required extensions of the relationships between the traditional chemical concepts and the quantum mechanical ones. The present work examines the detailed chemical insights that have been generated through 100 years of work worldwide on G. N. Lewis's ground breaking paper on The Atom and the Molecule (Lewis, G. N. The Atom and the Molecule, J. Am. Chem. Soc. 1916, 38, 762-785), with a focus on how the determination of reaction mechanisms can be reached applying the bonding evolution theory (BET), emphasizing how curly arrows meet electron density transfers in chemical reaction mechanisms and how the Lewis structure can be recovered. BET that combines the topological analysis of the electron localization function (ELF) and Thom's catastrophe theory (CT) provides a powerful tool providing insight into molecular mechanisms of chemical rearrangements. In agreement with physical laws and quantum theoretical insights, BET can be considered as an appropriate tool to tackle chemical reactivity with a wide range of possible applications. Likewise, the present approach retrieves the classical curly arrows used to describe the rearrangements of chemical bonds for a given reaction mechanism, providing detailed physical grounds for this type of representation. The ideas underlying the valence-shell-electron pair-repulsion (VSEPR) model applied to non-equilibrium geometries provide simple chemical explanations of density transfers. For a given geometry around a central atom, the arrangement of the electronic domain may comply or not with the VSEPR rules according with the valence shell population of the considered atom. A deformation yields arrangements which are either VSEPR defective (at least a domain is missing to match the VSEPR arrangement corresponding to the geometry of the ligands), VSEPR compliant

  12. Metallothionein as a clonable tag for protein localization by electron microscopy of cells

    PubMed Central

    MORPHEW, M.K.; O’TOOLE, E.T.; PAGE, C.L.; PAGRATIS, M.; MEEHL, J.; GIDDINGS, T.; GARDNER, J.M.; ACKERSON, C.; JASPERSEN, S.L.; WINEY, M.; HOENGER, A.; MCINTOSH, J.R.

    2015-01-01

    Summary A benign, clonable tag for the localization of proteins by electron microscopy of cells would be valuable, especially if it provided labelling with high signal-to-noise ratio and good spatial resolution. Here we explore the use of metallothionein as such a localization marker. We have achieved good success with desmin labelled in vitro and with a component of the yeast spindle pole body labelled in cells. Heavy metals added after fixation and embedding or during the process of freeze-substitution fixation provide readily visible signals with no concern that the heavy atoms are affecting the behaviour of the protein in its physiological environment. However, our methods did not work with protein components of the nuclear pore complex, suggesting that this approach is not yet universally applicable. We provide a full description of our optimal labelling conditions and other conditions tried, hoping that our work will allow others to label their own proteins of interest and/or improve on the methods we have defined. PMID:25974385

  13. Local instability driving extreme events in a pair of coupled chaotic electronic circuits

    NASA Astrophysics Data System (ADS)

    de Oliveira, Gilson F.; Di Lorenzo, Orlando; de Silans, Thierry Passerat; Chevrollier, Martine; Oriá, Marcos; Cavalcante, Hugo L. D. de Souza

    2016-06-01

    For a long time, extreme events happening in complex systems, such as financial markets, earthquakes, and neurological networks, were thought to follow power-law size distributions. More recently, evidence suggests that in many systems the largest and rarest events differ from the other ones. They are dragon kings, outliers that make the distribution deviate from a power law in the tail. Understanding the processes of formation of extreme events and what circumstances lead to dragon kings or to a power-law distribution is an open question and it is a very important one to assess whether extreme events will occur too often in a specific system. In the particular system studied in this paper, we show that the rate of occurrence of dragon kings is controlled by the value of a parameter. The system under study here is composed of two nearly identical chaotic oscillators which fail to remain in a permanently synchronized state when coupled. We analyze the statistics of the desynchronization events in this specific example of two coupled chaotic electronic circuits and find that modifying a parameter associated to the local instability responsible for the loss of synchronization reduces the occurrence of dragon kings, while preserving the power-law distribution of small- to intermediate-size events with the same scaling exponent. Our results support the hypothesis that the dragon kings are caused by local instabilities in the phase space.

  14. Local instability driving extreme events in a pair of coupled chaotic electronic circuits.

    PubMed

    de Oliveira, Gilson F; Di Lorenzo, Orlando; de Silans, Thierry Passerat; Chevrollier, Martine; Oriá, Marcos; Cavalcante, Hugo L D de Souza

    2016-06-01

    For a long time, extreme events happening in complex systems, such as financial markets, earthquakes, and neurological networks, were thought to follow power-law size distributions. More recently, evidence suggests that in many systems the largest and rarest events differ from the other ones. They are dragon kings, outliers that make the distribution deviate from a power law in the tail. Understanding the processes of formation of extreme events and what circumstances lead to dragon kings or to a power-law distribution is an open question and it is a very important one to assess whether extreme events will occur too often in a specific system. In the particular system studied in this paper, we show that the rate of occurrence of dragon kings is controlled by the value of a parameter. The system under study here is composed of two nearly identical chaotic oscillators which fail to remain in a permanently synchronized state when coupled. We analyze the statistics of the desynchronization events in this specific example of two coupled chaotic electronic circuits and find that modifying a parameter associated to the local instability responsible for the loss of synchronization reduces the occurrence of dragon kings, while preserving the power-law distribution of small- to intermediate-size events with the same scaling exponent. Our results support the hypothesis that the dragon kings are caused by local instabilities in the phase space. PMID:27415257

  15. Electronic Health Record Design and Implementation for Pharmacogenomics: a Local Perspective

    PubMed Central

    Peterson, Josh F.; Bowton, Erica; Field, Julie R.; Beller, Marc; Mitchell, Jennifer; Schildcrout, Jonathan; Gregg, William; Johnson, Kevin; Jirjis, Jim N; Roden, Dan M.; Pulley, Jill M.; Denny, Josh C.

    2014-01-01

    Purpose The design of electronic health records (EHR) to translate genomic medicine into clinical care is crucial to successful introduction of new genomic services, yet there are few published guides to implementation. Methods The design, implemented features, and evolution of a locally developed EHR that supports a large pharmacogenomics program at a tertiary care academic medical center was tracked over a 4-year development period. Results Developers and program staff created EHR mechanisms for ordering a pharmacogenomics panel in advance of clinical need (preemptive genotyping) and in response to a specific drug indication. Genetic data from panel-based genotyping were sequestered from the EHR until drug-gene interactions (DGIs) met evidentiary standards and deemed clinically actionable. A service to translate genotype to predicted drug response phenotype populated a summary of DGIs, triggered inpatient and outpatient clinical decision support, updated laboratory records, and created gene results within online personal health records. Conclusion The design of a locally developed EHR supporting pharmacogenomics has generalizable utility. The challenge of representing genomic data in a comprehensible and clinically actionable format is discussed along with reflection on the scalability of the model to larger sets of genomic data. PMID:24009000

  16. Localized Tail States and Electron Mobility in Amorphous ZnON Thin Film Transistors

    NASA Astrophysics Data System (ADS)

    Lee, Sungsik; Nathan, Arokia; Ye, Yan; Guo, Yuzheng; Robertson, John

    2015-08-01

    The density of localized tail states in amorphous ZnON (a-ZnON) thin film transistors (TFTs) is deduced from the measured current-voltage characteristics. The extracted values of tail state density at the conduction band minima (Ntc) and its characteristic energy (kTt) are about 2 × 1020 cm-3eV-1 and 29 meV, respectively, suggesting trap-limited conduction prevails at room temperature. Based on trap-limited conduction theory where these tail state parameters are considered, electron mobility is accurately retrieved using a self-consistent extraction method along with the scaling factor ‘1/(α + 1)’ associated with trapping events at the localized tail states. Additionally, it is found that defects, e.g. oxygen and/or nitrogen vacancies, can be ionized under illumination with hv ≫ Eg, leading to very mild persistent photoconductivity (PPC) in a-ZnON TFTs.

  17. Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework.

    PubMed

    Auer, Benjamin; Hammes-Schiffer, Sharon

    2010-02-28

    An approximation for treating multiple quantum nuclei within the nuclear-electronic orbital (NEO) framework for molecular systems is presented. In the approximation to NEO-Hartree-Fock, the nuclear wave function is represented by a Hartree product rather than a Slater determinant, corresponding to the neglect of the nuclear exchange interactions. In the approximation to NEO-density functional theory, the nuclear exchange-correlation functional is chosen to be the diagonal nuclear exchange interaction terms, thereby eliminating the nuclear self-interaction terms. To further enhance the simplicity and computational efficiency, the nuclear molecular orbitals or Kohn-Sham orbitals are expanded in terms of localized nuclear basis sets. These approximations are valid because of the inherent localization of the nuclear orbitals and the numerical insignificance of the nuclear exchange interactions in molecular systems. Moreover, these approximations lead to substantial computational savings due to the reduction in both the number of integrals that must be calculated and the size of the matrices that must be diagonalized. These nuclear Hartree product approximation (HPA) methods scale linearly with the number of quantum protons and are highly parallelizable. Applications to a water hexamer, glycine dimer, and 32-water cluster, where all hydrogen nuclei are treated quantum mechanically, illustrate the accuracy and computational efficiency of the nuclear HPA methods. These strategies will facilitate the implementation of explicitly correlated NEO methods for molecular systems with multiple quantum protons. PMID:20192293

  18. Localization of magnetic and electronic excitations in nanotubes with line defects

    NASA Astrophysics Data System (ADS)

    Komorowski, P. G.; Cottam, M. G.

    2015-03-01

    A matrix Green's function formalism is employed to study the excitations in long nanotubes where the dynamics are governed by nearest-neighbor interactions between atoms. Examples of the excitations, which can be characterized in terms of the tube circumference and a one-dimensional wave number along the length, include ferromagnetic spin waves in a Heisenberg exchange model and electronic modes in a tight-binding model with hopping. It is assumed that the system is a single-walled nanotube of negligible thickness and that the atoms are arranged on a simple square lattice. Defects in the form of substitutional impurity atoms are introduced to study localized modes as well as the propagating modes of the pure (host) material. The impurities have the form of one or more line defects parallel to the nanotube axis. The derived Green's functions provide a description of the frequencies of the discrete modes of the system and their spectral intensities. Numerical examples are presented for different mode types (magnetic and electronic), nanotube diameters and arrangements of impurity lines.

  19. Electronic holographic device based on macro-pixel with local coherence

    NASA Astrophysics Data System (ADS)

    Moon, Woonchan; Kwon, Jaebeom; Kim, Hwi; Hahn, Joonku

    2015-09-01

    Holography has been regarded as one of the most ideal technique for three-dimensional (3D) display because it records and reconstructs both amplitude and phase of object wave simultaneously. Nevertheless, many people think that this technique is not suitable for commercialization due to some significant problems. In this paper, we propose an electronic holographic 3D display based on macro-pixel with local coherence. Here, the incident wave within each macro-pixel is coherent but the wave in one macro-pixel is not mutually coherent with the wave in the other macro-pixel. This concept provides amazing freedom in distribution of the pixels in modulator. The relative distance between two macro-pixels results in negligible change of interference pattern in observation space. Also it is possible to make the sub-pixels in a macro-pixel in order to enlarge the field of view (FOV). The idea has amazing effects to reduce the data capacity of the holographic display. Moreover, the dimension of the system is can be remarkably downsized by micro-optics. As a result, the holographic display will be designed to have full parallax with large FOV and screen size. We think that the macro-pixel idea is a practical solution in electronic holography since it can provide reasonable FOV and large screen size with relatively small amount of data.

  20. Stark effect of interfering electronic states: Localization of the nπ* excitations in toluquinone

    NASA Astrophysics Data System (ADS)

    Galaup, J. P.; Trommsdorff, H. P.

    1984-04-01

    High-precision Stark measurements on oriented single crystals of toluquinone at low temperatures have been performed and lead to an assessment of the electronic parenthood of the levels giving rise to the complex spectral region of interference between the two nearby nπ* excited states. The origin bands of the lowest excited singlet and triplet states are characterized by a measure of their factor-group splittings and an evaluation of the change in dipole moment and in polarizability upon excitation. The value of the change in dipole moment is shown to vary strongly between different vibrational levels of the lower state and an evaluation of the degree of localization of the electronic excitation on one CO group is made. The previous assignment of the second nπ* state is confirmed by the sign of the corresponding Stark shift. From measurements on crystals having been oriented in an electric field the absolute orientation of the polar crystal as well as the sign of the pyroelectric coefficient are proposed.

  1. Electronic transport and localization in nitrogen-doped graphene devices using hyperthermal ion implantation

    NASA Astrophysics Data System (ADS)

    Friedman, Adam L.; Cress, Cory D.; Schmucker, Scott W.; Robinson, Jeremy T.; van 't Erve, Olaf M. J.

    2016-04-01

    Hyperthermal ion implantation offers a controllable method of producing high-quality substitutionally doped graphene with nitrogen, an n -type dopant that has great potential for graphene electronics and spintronics applications where high carrier concentration, uniform doping, and minimal vacancy defect concentration is desired. Here we examine the transport properties of monolayer graphene sheets as a function of implantation beam energy and dose. We observe a transition from weak to strong localization that varies as a function of carrier concentration. For nominally equivalent doses, increased N ion energy results in an increasing magnetoresistance magnitude, reaching a value of approximately -5.5% at 5000 Oe, which we discuss in the context of dopant concentration and defect formation. We use a model for the temperature dependence of the conductivity that takes into account both temperature activation, due to the formation of a transport gap, and Mott variable-range hopping, due to the formation of defects, to further study the electronic properties of the doped films as a function of dose and N ion energy. We find that the temperature activation component dominates the behavior.

  2. THE LOCALIZATION BY ELECTRON MICROSCOPY OF HELA CELL SURFACE ENZYMES SPLITTING ADENOSINE TRIPHOSPHATE.

    PubMed

    EPSTEIN, M A; HOLT, S J

    1963-11-01

    Cultures of normally proliferating Hela cells have been examined in thin sections by electron microscopy following glutaraldehyde fixation, staining in Wachstein and Meisel's adenosine triphosphate containing medium, postosmication, and embedding in an epoxy resin. The cells were stained in suspension in order to ensure uniform accessibility to reagents. Discrete localization of the enzyme reaction product (lead phosphate) was found at the plasma membranes of about half the cells, but nowhere else. It appeared in the form of an intensely electron-opaque deposit lying close against the outer surface of the cells and varying in amount from a chain of small particles to a dense band about 30 mmicro in width. This opaque reaction product was present over microvilli when absent elsewhere on a cell, was heaviest where microvilli and processes were profuse, and was minimal or lacking where cell surfaces were smooth. These observations are discussed in relation to both the idea that surface enzyme activity varies with the physiological phase of individual cells in a population, and the problem of how such enzyme activity becomes manifest at a given site on a morphologically changing membrane system. PMID:14086759

  3. Bonding in elemental boron: a view from electronic structure calculations using maximally localized Wannier functions

    NASA Astrophysics Data System (ADS)

    Ogitsu, Tadashi; Gygi, Francois; Reed, John; Schwegler, Eric; Galli, Giulia

    2007-03-01

    Boron exhibits the most complex structure of all elemental solids, with more than 300 atoms per unit cell arranged in interconnecting icosahedra, and some crystallographic positions occupied with a probability of less than one. The precise determination of the ground state geometry of boron---the so-called β-boron structure--has been elusive and its electronic and bonding properties have been difficult to rationalize. Using lattice model Monte Carlo optimization techniques and ab-initio simulations, we have shown that a defective, quasi-ordered β solid is the most stable structure at zero as well as finite T. In the absence of partially occupied sites (POS), the perfect β-boron crystal is unstable; the presence of POS lower its internal energy below that of an ordered α-phase, not mere an entropic effect. We present a picture of the intricate and unique bonding in boron based on maximally localized Wannier (MLWF) functions, which indicates that the presence of POS provides a subtle, yet essential spatial balance between electron deficient and fully saturated bonds. This work was performed under the auspices of the U.S. Dept. of Energy at the University of California/ LLNL under contract no. W-7405-Eng-48.

  4. The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study.

    PubMed

    Lukens, W W; Speldrich, M; Yang, P; Duignan, T J; Autschbach, J; Kögerler, P

    2016-07-28

    The electronic structures of 4f(3)/5f(3) Cp''3M and Cp''3M·alkylisocyanide complexes, where Cp'' is 1,3-bis-(trimethylsilyl)cyclopentadienyl, are explored with a focus on the splitting of the f-orbitals, which provides information about the strengths of the metal-ligand interactions. While the f-orbital splitting in many lanthanide complexes has been reported in detail, experimental determination of the f-orbital splitting in actinide complexes remains rare in systems other than halide and oxide compounds, since the experimental approach, crystal field analysis, is generally significantly more difficult for actinide complexes than for lanthanide complexes. In this study, a set of analogous neodymium(iii) and uranium(iii) tris-cyclopentadienyl complexes and their isocyanide adducts was characterized by electron paramagnetic resonance (EPR) spectroscopy and magnetic susceptibility. The crystal field model was parameterized by combined fitting of EPR and susceptibility data, yielding an accurate description of f-orbital splitting. The isocyanide derivatives were also studied using density functional theory, resulting in f-orbital splitting that is consistent with crystal field fitting, and by multi-reference wavefunction calculations that support the electronic structure analysis derived from the crystal-field calculations. The results highlight that the 5f-orbitals, but not the 4f-orbitals, are significantly involved in bonding to the isocyanide ligands. The main interaction between isocyanide ligand and the metal center is a σ-bond, with additional 5f to π* donation for the uranium complexes. While interaction with the isocyanide π*-orbitals lowers the energies of the 5fxz(2) and 5fyz(2)-orbitals, spin-orbit coupling greatly reduces the population of 5fxz(2) and 5fyz(2) in the ground state. PMID:27349178

  5. Combined Modality Therapy Including Intraoperative Electron Irradiation for Locally Recurrent Colorectal Cancer

    SciTech Connect

    Haddock, Michael G.; Miller, Robert C.; Nelson, Heidi; Pemberton, John H.; Dozois, Eric J.; Alberts, Steven R.; Gunderson, Leonard L.

    2011-01-01

    Purpose: To evaluate survival, relapse patterns, and prognostic factors in patients with colorectal cancer relapse treated with curative-intent therapy, including intraoperative electron radiation therapy (IOERT). Methods and Materials: From April 1981 through January 2008, 607 patients with recurrent colorectal cancer received IOERT as a component of treatment. IOERT was preceded or followed by external radiation (median dose, 45.5 Gy) in 583 patients (96%). Resection was classified as R0 in 227 (37%), R1 in 224 (37%), and R2 in 156 (26%). The median IOERT dose was 15 Gy (range, 7.5-30 Gy). Results: Median overall survival was 36 months. Five- and 10-year survival rates were 30% and 16%, respectively. Survival estimates at 5 years were 46%, 27%, and 16% for R0, R1, and R2 resection, respectively. Multivariate analysis revealed that R0 resection, no prior chemotherapy, and more recent treatment (in the second half of the series) were associated with improved survival. The 3-year cumulative incidence of central, local, and distant relapse was 12%, 23%, and 49%, respectively. Central and local relapse were more common in previously irradiated patients and in those with subtotal resection. Toxicity Grade 3 or higher partially attributable to IOERT was observed in 66 patients (11%). Neuropathy was observed in 94 patients (15%) and was more common with IOERT doses exceeding 12.5 Gy. Conclusions: Long-term survival and disease control was achievable in patients with locally recurrent colorectal cancer. Continued evaluation of curative-intent, combined-modality therapy that includes IOERT is warranted in this high-risk population.

  6. A Toolbox for Controlling the Energetics and Localization of Electronic States in Self‐Assembled Organic Monolayers

    PubMed Central

    Kretz, Bernhard; Egger, David A.

    2015-01-01

    Controlling the nature of the electronic states within organic layers holds the promise of truly molecular electronics. To achieve that we, here, develop a modular concept for a versatile tuning of electronic properties in organic monolayers and their interfaces. The suggested strategy relies on directly exploiting collective electrostatic effects, which emerge naturally in an ensemble of polar molecules. By means of quantum‐mechanical modeling we show that in this way monolayer‐based quantum‐cascades and quantum‐well structures can be realized, which allow a precise control of the local electronic structure and the localization of electronic states. Extending that concept, we furthermore discuss strategies for activating spin sensitivity in specific regions of an organic monolayer.

  7. Local interstellar cloud electron density from magnesium and sodium ionization: a comparison.

    NASA Astrophysics Data System (ADS)

    Lallement, R.; Ferlet, R.

    1997-08-01

    The ambient interstellar plasma density (i.e. the plasma density of the interstellar medium surrounding the Sun) directly governs the structure and the size of our heliosphere. Information on this density can be derived from the ionization states of the interstellar species which can be detected in absorption along the paths to the nearby stars, and which can be shown to belong to the Local Interstellar Cloud (LIC). Echelle spectra around the resonance lines of neutral and singly ionized magnesium have been obtained for the nearby star δ Cas with the Goddard High-Resolution Spectrograph (GHRS) on board the Hubble Space Telescope. While apparently a unique velocity component (a unique cloudlet) is detected in both lines of the MgII λλ2800 resonance doublet, at the expected Doppler shift for the LIC, an extremely small λλ2853 Mg line is also detected at a Doppler shift compatible with the LIC motion, allowing a measurement of the LIC MgII/MgI ratio, here found to be 400 (-130,+190). This ratio implies a mean electron density of about 0.28 (-0.14, +0.34)cm^-3^ along this line-of-sight, if equilibrium conditions prevail, and if T=7000K, when using the most recent recombination and charge-exchange rates. This MgII/MgI ratio is larger than for Sirius (R=~220), which lies at 110^o^ from δ Cas, providing some evidence for an ionization gradient in the local cloud. Such an electron density implies a surprisingly large ionization degree, and the upper range of the interval is incompatible with the minimum size of our heliosphere. A second and independent way to derive the electron density along the path to δ Cas uses the simplicity of the LIC geometry in the sky region surrounding the star, which allows an estimate of the H column-density to the star, as well as previous ground-based CaII data, and the measured NaI/CaII ratio and calcium depletion in the LIC. The resulting most probable electron density at 7000K, 0.05cm^-3^, provides a new evidence for a significant

  8. Microwave assisted SPPS of amylin and its toxicity of the pure product to RIN-5F cells.

    PubMed

    Muthusamy, Karen; Albericio, Fernando; Arvidsson, Per I; Govender, Patrick; Kruger, Hendrik G; Maguire, Glenn E M; Govender, Thavendran

    2010-01-01

    The 37-amino acid polypeptide islet amyloid polypeptide (IAPP), or amylin, is found as amyloid aggregates in the islets of Langerhans in patients with type II diabetes. Herein, we report an efficient microwave assisted solid phase peptide synthesis of amylin (IAPP). The most efficient synthesis used double and triple couplings and 10 equiv. of amino acids. Double couplings were used for most amino acids, whereas triple couplings were utilized for amino acids in selected regions. The most effective method for formation of the disulfide bond in amylin was found to be iodine oxidation. The highest purity amylin was obtained when the crude peptide was purified with HPLC before formation of the disulfide bond. The cytotoxicity of the synthesized amylin product to RIN-5F cells was determined. The synthesized amylin exhibits an exponential increase of cytotoxicity at concentrations >35 microM. Transmission electron microscope studies of a sample of amylin shows that insoluble amyloid fibrils spontaneously formed when 45 microM solution of synthesized amylin was incubated in a suitable buffer for 6 h. PMID:20069542

  9. Fluorinated Peptide Nucleic Acids with Fluoroacetyl Side Chain Bearing 5-(F/CF3)-Uracil: Synthesis and Cell Uptake Studies.

    PubMed

    Ellipilli, Satheesh; Palvai, Sandeep; Ganesh, Krishna N

    2016-08-01

    Fluorine incorporation into organic molecules imparts favorable physicochemical properties such as lipophilicity, solubility and metabolic stability necessary for drug action. Toward such applications using peptide nucleic acids (PNA), we herein report the chemical synthesis of fluorinated PNA monomers and biophysical studies of derived PNA oligomers containing fluorine in in the acetyl side chain (-CHF-CO-) bearing nucleobase uracil (5-F/5-CF3-U). The crystal structures of fluorinated racemic PNA monomers reveal interesting base pairing of enantiomers and packing arrangements directed by the chiral F substituent. Reverse phase HPLC show higher hydrophobicity of fluorinated PNA oligomers, dependent on the number and site of the fluorine substitution: fluorine on carbon adjacent to the carbonyl group induces higher lipophilicity than fluorine on nucleobase or in the backbone. The PNA oligomers containing fluorinated bases form hybrids with cDNA/RNA with slightly lower stability compared to that of unmodified aeg PNA, perhaps due to electronic effects. The uptake of fluorinated homooligomeric PNAs by HeLa cells was as facile as that of nonfluorinated PNA. In conjunction with our previous work on PNAs fluorinated in backbone and at N-terminus, it is evident that the fluorinated PNAs have potential to emerge as a new class of PNA analogues for applications in functional inhibition of RNA. PMID:27391099

  10. Crossover from low-temperature itinerant to high-temperature localized electron behavior in the electron-doped rare-earth metal cobaltate perovskites

    NASA Astrophysics Data System (ADS)

    Ramos, S. L. L. M.; Oguni, M.; Masuda, Y.; Inada, Y.

    2011-02-01

    We present a study on the temperature dependence of the electronic structure and magnetic properties of CexEu1-xCoO3 by means of x-ray absorption spectroscopy (XAS) and magnetic susceptibility measurements. Contrary to what was previously reported in literature for this compound, we identified the partially substituted Ce species to be tetravalent within the whole temperature range investigated, i.e., 300 ⩾ T/K ⩾ 40. It is shown that, as a result, corresponding amounts of Co2+ are formed at room temperature, indicating an electron-doping effect. At T = 40 K, however, even though electron doping could be identified through Co XAS pre-edge features, the Co2+ species were not identifiable. These results indicate a change in the Co-related electronic structure with temperature, and we interpret this as indicative of a crossover from a low-temperature itinerant-electron state to a high-temperature localized-electron state. The magnetic susceptibility revealed the onset of low-temperature itinerant ferromagnetism for the higher Ce-doping concentrations, while the room-temperature effective magnetic moment μeff value for the lowest Ce-concentrated sample was in complete agreement with the theoretical one for Co2+, thus being consistent with the itinerant-localized-electron crossover scenario as depicted from the XAS results.

  11. Self-Assembly of Hexanuclear Clusters of 4f and 5f Elements with Cation Specificity

    SciTech Connect

    Diwu, J.; Good, Justin J.; DiStefano, Victoria H.; Albrecht-Schmitt, Thomas E.

    2011-02-10

    Six hexanuclear clusters of 4f and 5f elements were synthesized by room-temperature slow concentration experiments. Cerium(IV), thorium(IV), and plutonium(IV) each form two different hexanuclear clusters, among which the cerium and plutonium clusters are isotypic, whereas the thorium clusters show more diversity. The change in ionic radii of approximately 0.08 Å between these different metal ions tunes the cavity size so that NH{sub 4}{sup +} (1.48 Å) has the right dimensions to assemble the cerium and plutonium clusters, whereas Cs{sup +} (1.69 Å) is necessary to assemble the thorium clusters. If these cations are not used in the reactions, only amorphous material is obtained.

  12. Structure of the parainfluenza virus 5 F protein in its metastable, prefusion conformation

    SciTech Connect

    Yin, Hsien-Sheng; Wen, Xiaolin; Paterson, Reay G.; Lamb, Robert A.; Jardetzky, Theodore S.

    2010-03-08

    Enveloped viruses have evolved complex glycoprotein machinery that drives the fusion of viral and cellular membranes, permitting entry of the viral genome into the cell. For the paramyxoviruses, the fusion (F) protein catalyses this membrane merger and entry step, and it has been postulated that the F protein undergoes complex refolding during this process. Here we report the crystal structure of the parainfluenza virus 5 F protein in its prefusion conformation, stabilized by the addition of a carboxy-terminal trimerization domain. The structure of the F protein shows that there are profound conformational differences between the pre- and postfusion states, involving transformations in secondary and tertiary structure. The positions and structural transitions of key parts of the fusion machinery, including the hydrophobic fusion peptide and two helical heptad repeat regions, clarify the mechanism of membrane fusion mediated by the F protein.

  13. Promoter analysis of the rabbit POU5F1 gene and its expression in preimplantation stage embryos

    PubMed Central

    Kobolak, Julianna; Kiss, Katalin; Polgar, Zsuzsanna; Mamo, Solomon; Rogel-Gaillard, Claire; Tancos, Zsuzsanna; Bock, Istvan; Baji, Arpad G; Tar, Krisztina; Pirity, Melinda K; Dinnyes, Andras

    2009-01-01

    Background The POU5F1 gene encodes the octamer-binding transcription factor-4 (Oct4). It is crucial in the regulation of pluripotency during embryonic development and widely used as molecular marker of embryonic stem cells (ESCs). The objective of this study was to identify and to analyse the promoter region of rabbit POU5F1 gene; furthermore to examine its expression pattern in preimplantation stage rabbit embryos. Results The upstream region of rabbit POU5F1 was subcloned sequenced and four highly conserved promoter regions (CR1-4) were identified. The highest degree of similarity on sequence level was found among the conserved domains between rabbit and human. Among the enhancers the proximal enhancer region (PE-1A) exhibited the highest degree of homology (96.4%). Furthermore, the CR4 regulator domain containing the distal enhancer (DE-2A) was responsible for stem cell-specific expression. Also, BAC library screen revealed the existence of a processed pseudogene of rabbit POU5F1. The results of quantitative real-time PCR experiments showed that POU5F1 mRNA was abundantly present in oocytes and zygotes, but it was gradually reduced until the activation of the embryonic genome, thereafter a continuous increase in POU5F1 mRNA level was observed until blastocyst stage. By using the XYClone laser system the inner cell mass (ICM) and trophoblast portions of embryos were microdissected and examined separately and POU5F1 mRNA was detected in both cell types. Conclusion In this study we provide a comparative sequence analysis of the regulatory region of rabbit POU5F1 gene. Our data suggest that the POU5F1 gene is strictly regulated during early mammalian development. We proposed that the well conserved CR4 region containing the DE-2A enhancer is responsible for the highly conserved ESC specific gene expression. Notably, we are the first to report that the rabbit POU5F1 is not restricted to ICM cells only, but it is expressed in trophoblast cells as well. This

  14. Excited states of M(II,d sup 6 )-4 prime -Phenylterpyridine complexes: Electron localization

    SciTech Connect

    Amouyal, E.; Mouallem-Bahout, M. ); Calzaferri, G. )

    1991-10-03

    The authors spectroscopic and photophysical data of para-substituted phenylterpyridine (ptpy) Ru(II) complexes and molecular orbital studies of the Fe(II), Ru(II), and Os(II) compounds (M(R-ptpy){sub 2}){sup 2+}, R=H, CH{sub 3}, OH, OCH{sub 3}, and Cl. The visible charge-transfer absorption of the (Ru(R-ptpy){sub 2}){sup 2+} is almost twice as intense as observed for the corresponding 2,2{prime}-bipyridine (bpy) complex (Ru(bpy){sub 3}){sup 2+}, and it is red shifted by about 50 nm. The luminescence in solution and in membranes (Nafion, cellophane) is very weak at room temperature, and the luminescence decay time is on the order of a few nanoseconds. In a glass at 77K, however, the luminescence quantum yield is 0.4 and the decay time 13 {mu}s. Excited-state absorption spectra measured at room temperature by laser flash spectroscopy support the interpretation that the first excited state is of the MLCT type. The similarity of the excited-state absorptions to those of the ligand radical anions strengthens the idea that the excited electron is localized on a single ligand. The low luminescence quantum yield at room temperature is though to be due to low-energy intramolecular vibrations of the nonrigid complex and not to the coupling with d states. Lowering the temperature results in freezing these intramolecular movements and hence in significantly increasing the luminescence quantum yield. The molecular orbital studies indicate that it is reasonable to describe the MLCT state as ((L)Ru{sup III}(L{sm bullet}{sup {minus}})){sup 2+} because the perpendicular conformation of the two ligands causes all {pi} orbitals to be accidentally 2-fold degenerate and therefore a small asymmetric distortion is sufficient to favor the localized situation.

  15. Local Dynamic Stability Assessment of Motion Impaired Elderly Using Electronic Textile Pants.

    PubMed

    Liu, Jian; Lockhart, Thurmon E; Jones, Mark; Martin, Tom

    2008-10-01

    A clear association has been demonstrated between gait stability and falls in the elderly. Integration of wearable computing and human dynamic stability measures into home automation systems may help differentiate fall-prone individuals in a residential environment. The objective of the current study was to evaluate the capability of a pair of electronic textile (e-textile) pants system to assess local dynamic stability and to differentiate motion-impaired elderly from their healthy counterparts. A pair of e-textile pants comprised of numerous e-TAGs at locations corresponding to lower extremity joints was developed to collect acceleration, angular velocity and piezoelectric data. Four motion-impaired elderly together with nine healthy individuals (both young and old) participated in treadmill walking with a motion capture system simultaneously collecting kinematic data. Local dynamic stability, characterized by maximum Lyapunov exponent, was computed based on vertical acceleration and angular velocity at lower extremity joints for the measurements from both e-textile and motion capture systems. Results indicated that the motion-impaired elderly had significantly higher maximum Lyapunov exponents (computed from vertical acceleration data) than healthy individuals at the right ankle and hip joints. In addition, maximum Lyapunov exponents assessed by the motion capture system were found to be significantly higher than those assessed by the e-textile system. Despite the difference between these measurement techniques, attaching accelerometers at the ankle and hip joints was shown to be an effective sensor configuration. It was concluded that the e-textile pants system, via dynamic stability assessment, has the potential to identify motion-impaired elderly. PMID:20953265

  16. An Expressed Retrogene of the Master Embryonic Stem Cell Gene POU5F1 Is Associated with Prostate Cancer Susceptibility

    PubMed Central

    Breyer, Joan P.; Dorset, Daniel C.; Clark, Travis A.; Bradley, Kevin M.; Wahlfors, Tiina A.; McReynolds, Kate M.; Maynard, William H.; Chang, Sam S.; Cookson, Michael S.; Smith, Joseph A.; Schleutker, Johanna; Dupont, William D.; Smith, Jeffrey R.

    2014-01-01

    Genetic association studies of prostate and other cancers have identified a major risk locus at chromosome 8q24. Several independent risk variants at this locus alter transcriptional regulatory elements, but an affected gene and mechanism for cancer predisposition have remained elusive. The retrogene POU5F1B within the locus has a preserved open reading frame encoding a homolog of the master embryonic stem cell transcription factor Oct4. We find that 8q24 risk alleles are expression quantitative trait loci correlated with reduced expression of POU5F1B in prostate tissue and that predicted deleterious POU5F1B missense variants are also associated with risk of transformation. POU5F1 is known to be self-regulated by the encoded Oct4 transcription factor. We further observe that POU5F1 expression is directly correlated with POU5F1B expression. Our results suggest that a pathway critical to self-renewal of embryonic stem cells may also have a role in the origin of cancer. PMID:24581739

  17. Strain localization parameters of AlCu4MgSi processed by high-energy electron beams

    SciTech Connect

    Lunev, A. G. Nadezhkin, M. V.; Konovalov, S. V.; Teresov, A. D.

    2015-10-27

    The influence of the electron beam surface treatment of AlCu4MgSi on the strain localization parameters and on the critical strain value of the Portevin–Le Chatelier effect has been considered. The strain localization parameters were measured using speckle imaging of the specimens subjected to the constant strain rate uniaxial tension at a room temperature. Impact of the surface treatment on the Portevin–Le Chatelier effect has been investigated.

  18. Local Measurement of Electron Density and Temperature in High Temperature Laser Plasma Using the Ion-Acoustic Dispersion

    SciTech Connect

    Froula, D H; Davis, P; Ross, S; Meezan, N; Divol, L; Price, D; Glenzer, S H; Rousseaux, C

    2005-09-20

    The dispersion of ion-acoustic fluctuations has been measured using a novel technique that employs multiple color Thomson-scattering diagnostics to measure the frequency spectrum for two separate thermal ion-acoustic fluctuations with significantly different wave vectors. The plasma fluctuations are shown to become dispersive with increasing electron temperature. We demonstrate that this technique allows a time resolved local measurement of electron density and temperature in inertial confinement fusion plasmas.

  19. Local electronic structure and photoelectrochemical activity of partial chemically etched Ti-doped hematite

    NASA Astrophysics Data System (ADS)

    Rioult, Maxime; Belkhou, Rachid; Magnan, Hélène; Stanescu, Dana; Stanescu, Stefan; Maccherozzi, Francesco; Rountree, Cindy; Barbier, Antoine

    2015-11-01

    The direct conversion of solar light into chemical energy or fuel through photoelectrochemical water splitting is promising as a clean hydrogen production solution. Ti-doped hematite (Ti:α-Fe2O3) is a potential key photoanode material, which despite its optimal band gap, excellent chemical stability, abundance, non-toxicity and low cost, still has to be improved. Here we give evidence of a drastic improvement of the water splitting performances of Ti-doped hematite photoanodes upon a HCl wet-etching. In addition to the topography investigation by atomic force microscopy, a detailed determination of the local electronic structure has been carried out in order to understand the phenomenon and to provide new insights in the understanding of solar water splitting. Using synchrotron radiation based spectromicroscopy (X-PEEM), we investigated the X-ray absorption spectral features at the L3 Fe edge of the as grown surface and of the wet-etched surface on the very same sample thanks to patterning. We show that HCl wet etching leads to substantial surface modifications of the oxide layer including increased roughness and chemical reduction (presence of Fe2 +) without changing the band gap. We demonstrate that these changes are profitable and correlated to the drastic changes of the photocatalytic activity.

  20. Electron beam induced local crystallization of HfO2 nanopores for biosensing applications

    PubMed Central

    Shim, Jiwook; Rivera, Jose; Bashir, Rashid

    2013-01-01

    We report the development of single, locally crystallized nanopores in HfO2 membranes for biosensing applications. HfO2 is chosen for its isoelectric point of 7.0, mechanical and chemical stability in solution, and for its potential as a high-k material for nanopore ionic field effect transistor applications. The HfO2 membrane is deposited on a graphene layer suspended over a 300 nm FIB hole, where graphene is used as the mechanical support. Exposure of the membrane to a focused electron beam causes crystallization in the vicinity of the nanopore during pore formation. We investigate the effects of crystallization on the electrical and surface properties of HfO2 films. Our surface analysis of HfO2 reveals improved hydrophilicity of crystallized HfO2, a notable advantage over the hydrophobicity of as-deposited HfO2. We also demonstrate detection of dsDNA translocation through HfO2 nanopores under various applied bias levels. In addition, our device architecture also presents a promising first step toward the realization of high-k HfO2 nanopore transistors. PMID:23945603

  1. Role of non-local exchange in the electronic structure of correlated oxides

    NASA Astrophysics Data System (ADS)

    Iori, Federico; Gatti, Matteo; Rubio Secades, Angel

    Transition-metal oxides (TMO) with partially filled d or f shells are a prototype of correlated materials. They exhibit very interesting properties, like metal-insulator phase transitions (MIT). In this work we consider several TMO insulators in which Kohn-Sham LDA band structures are metallic: VO2, V2O3, Ti2O3, LaTiO3 and YTiO3. In the past, this failure of LDA has been explained in terms of its inadequacy to capture the strong interactions taking place between correlated electrons. In the spirit of the Hubbard model, possible corrections to improve onsite correlation are the LDA +U and LDA +DMFT approaches. Here we make use of the HSE06 hybrid functional. We show that, without invoking strong-correlation effects, the contribution of the non-local Fock exchange is essential to correct the LDA results, by curing its delocalization error. In fact, HSE06 provides insulating band structures and correctly describes the MIT in all the considered compounds. We further discuss the advantages and the limitations of the HSE06 hybrid functional in correlated TMO

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

    PubMed

    Ebner, C; Sarkar, R; Rajagopalan, J; Rentenberger, C

    2016-06-01

    A novel technique is used to measure the atomic-level elastic strain tensor of amorphous materials by tracking geometric changes of the first diffuse ring of selected area electron diffraction patterns (SAD). An automatic procedure, which includes locating the centre and fitting an ellipse to the diffuse ring with sub-pixel precision is developed for extracting the 2-dimensional strain tensor from the SAD patterns. Using this technique, atomic-level principal strains from micrometre-sized regions of freestanding amorphous Ti0.45Al0.55 thin films were measured during in-situ TEM tensile deformation. The thin films were deformed using MEMS based testing stages that allow simultaneous measurement of the macroscopic stress and strain. The calculated atomic-level principal strains show a linear dependence on the applied stress, and good correspondence with the measured macroscopic strains. The calculated Poisson's ratio of 0.23 is reasonable for brittle metallic glasses. The technique yields a strain accuracy of about 1×10(-4) and shows the potential to obtain localized strain profiles/maps of amorphous thin film samples. PMID:27093600

  3. Local sample thickness determination via scanning transmission electron microscopy defocus series.

    PubMed

    Beyer, A; Straubinger, R; Belz, J; Volz, K

    2016-05-01

    The usable aperture sizes in (scanning) transmission electron microscopy ((S)TEM) have significantly increased in the past decade due to the introduction of aberration correction. In parallel with the consequent increase of convergence angle the depth of focus has decreased severely and optical sectioning in the STEM became feasible. Here we apply STEM defocus series to derive the local sample thickness of a TEM sample. To this end experimental as well as simulated defocus series of thin Si foils were acquired. The systematic blurring of high resolution high angle annular dark field images is quantified by evaluating the standard deviation of the image intensity for each image of a defocus series. The derived dependencies exhibit a pronounced maximum at the optimum defocus and drop to a background value for higher or lower values. The full width half maximum (FWHM) of the curve is equal to the sample thickness above a minimum thickness given by the size of the used aperture and the chromatic aberration of the microscope. The thicknesses obtained from experimental defocus series applying the proposed method are in good agreement with the values derived from other established methods. The key advantages of this method compared to others are its high spatial resolution and that it does not involve any time consuming simulations. PMID:26224521

  4. Edge states and local electronic structure around an adsorbed impurity in a topological superconductor

    NASA Astrophysics Data System (ADS)

    Tai, Yuan-Yen; Choi, Hongchul; Ahmed, Towfiq; Ting, C. S.; Zhu, Jian-Xin

    2015-11-01

    Recently, topological superconducting states have attracted much interest. In this paper, we consider a topological superconductor with Z2 topological mirror order [Y.-Y. Tai et al., Phys. Rev. B 91, 041111(R) (2015), 10.1103/PhysRevB.91.041111] and s±-wave superconducting pairing symmetry, within a two-orbital model originally designed for iron-based superconductivity [Y.-Y. Tai et al., Europhys. Lett. 103, 67001 (2013), 10.1209/0295-5075/103/67001]. We predict the existence of gapless edge states. We also study the local electronic structure around an adsorbed interstitial magnetic impurity in the system, and find the existence of low-energy in-gap bound states even with a weak spin polarization on the impurity. We also discuss the relevance of our results to a recent scanning tunneling microscopy experiment on a Fe(Te,Se) compound with an adsorbed Fe impurity [J.-X. Yin et al., Nat. Phys. 11, 543 (2015), 10.1038/nphys3371], for which our density functional calculations show the Fe impurity is spin polarized.

  5. Graphene Tunable Transparency to Tunneling Electrons: A Direct Tool To Measure the Local Coupling.

    PubMed

    González-Herrero, Héctor; Pou, Pablo; Lobo-Checa, Jorge; Fernández-Torre, Delia; Craes, Fabian; Martínez-Galera, Antonio J; Ugeda, Miguel M; Corso, Martina; Ortega, J Enrique; Gómez-Rodríguez, José M; Pérez, Rubén; Brihuega, Iván

    2016-05-24

    The local interaction between graphene and a host substrate strongly determines the actual properties of the graphene layer. Here we show that scanning tunneling microscopy (STM) can selectively help to visualize either the graphene layer or the substrate underneath, or even both at the same time, providing a comprehensive picture of this coupling with atomic precision and high energy resolution. We demonstrate this for graphene on Cu(111). Our spectroscopic data show that, in the vicinity of the Fermi level, graphene π bands are well preserved presenting a small n-doping induced by Cu(111) surface state electrons. Such results are corroborated by Angle-Resolved Photoemission Spectra (ARPES) and Density Functional Theory with van der Waals (DFT + vdW) calculations. Graphene tunable transparency also allows the investigation of the interaction between the substrate and foreign species (such as atomic H or C vacancies) on the graphene layer. Our calculations explain graphene tunable transparency in terms of the rather different decay lengths of the graphene Dirac π states and the metal surface state, suggesting that it should apply to a good number of graphene/substrate systems. PMID:27110642

  6. Aryl Hydrocarbon Receptor Ligand 5F 203 Induces Oxidative Stress That Triggers DNA Damage in Human Breast Cancer Cells

    PubMed Central

    McLean, Lancelot S.; Watkins, Cheri N.; Campbell, Petreena; Zylstra, Dain; Rowland, Leah; Amis, Louisa H.; Scott, Lia; Babb, Crystal E.; Livingston, W. Joel; Darwanto, Agus; Davis, Willie L.; Senthil, Maheswari; Sowers, Lawrence C.; Brantley, Eileen

    2015-01-01

    Breast tumors often show profound sensitivity to exogenous oxidative stress. Investigational agent 2-(4-amino-3-methylphenyl)-5-fluorobenzothiazole (5F 203) induces aryl hydrocarbon receptor (AhR)-mediated DNA damage in certain breast cancer cells. Since AhR agonists often elevate intracellular oxidative stress, we hypothesize that 5F 203 increases reactive oxygen species (ROS) to induce DNA damage, which thwarts breast cancer cell growth. We found that 5F 203 induced single-strand break formation. 5F 203 enhanced oxidative DNA damage that was specific to breast cancer cells sensitive to its cytotoxic actions, as it did not increase oxidative DNA damage or ROS formation in nontumorigenic MCF-10A breast epithelial cells. In contrast, AhR agonist and procarcinogen benzo[a]pyrene and its metabolite, 1,6-benzo[a]pyrene quinone, induced oxidative DNA damage and ROS formation, respectively, in MCF-10A cells. In sensitive breast cancer cells, 5F 203 activated ROS-responsive kinases: c-Jun-N-terminal kinase (JNK) and p38 mitogen activated protein kinase (p38). AhR antagonists (alpha-naphthoflavone, CH223191) or antioxidants (N-acetyl-l-cysteine, EUK-134) attenuated 5F 203-mediated JNK and p38 activation, depending on the cell type. Pharmacological inhibition of AhR, JNK, or p38 attenuated 5F 203-mediated increases in intracellular ROS, apoptosis, and single-strand break formation. 5F 203 induced the expression of cytoglobin, an oxidative stress-responsive gene and a putative tumor suppressor, which was diminished with AhR, JNK, or p38 inhibition. Additionally, 5F 203-mediated increases in ROS production and cytoglobin were suppressed in AHR100 cells (AhR ligand-unresponsive MCF-7 breast cancer cells). Our data demonstrate 5F 203 induces ROS-mediated DNA damage at least in part via AhR, JNK, or p38 activation and modulates the expression of oxidative stress-responsive genes such as cytoglobin to confer its anticancer action. PMID:25781201

  7. von Neumann entropy and localization-delocalization transition of electron states in quantum small-world networks.

    PubMed

    Gong, Longyan; Tong, Peiqing

    2006-11-01

    The von Neumann entropy for an electron in periodic, disorder, and quasiperiodic quantum small-world networks (QSWN's) is studied numerically. For the disorder QSWN's, the derivative of the spectrum-averaged von Neumann entropy is maximal at a certain density of shortcut links p*, which can be as a signature of the localization-delocalization transition of electron states. The transition point p* is agreement with that obtained by the level statistics method. For the quasiperiodic QSWN's, it is found that there are two regions of the potential parameter. The behaviors of electron states in different regions are similar to that of periodic and disorder QSWN's, respectively. PMID:17279964

  8. Effect of local coordination of Mn on Mn-L2,3 edge electron energy loss spectrum

    NASA Astrophysics Data System (ADS)

    Nishida, Shuji; Kobayashi, Shunsuke; Kumamoto, Akihito; Ikeno, Hidekazu; Mizoguchi, Teruyasu; Tanaka, Isao; Ikuhara, Yuichi; Yamamoto, Takahisa

    2013-08-01

    The effects of the local coordination environment of Mn ions in perovskite manganese oxides on the Mn-L2,3 edge electron energy loss (EEL) spectra was experimentally and theoretically investigated. The Mn-L2,3 edge EEL spectra were observed for various perovskite manganese oxides, including YMnO3, LaMnO3, BaMnO3, SrMnO3, and CaMnO3, in which the Mn ions have different valence states and local coordination. The experiment revealed that the Mn L3/L2 ratio is influenced not only by the valence state but also by the local environment of the Mn ions. Furthermore, compared to the Mn L3/L2 ratios of Mn3+ compounds, the Mn L3/L2 ratios of the Mn4+ compounds are found to be much more sensitive to local distortions. The ab-initio multiplet calculation of the Mn-L2,3 edge EEL spectra revealed that the effects of local coordination on the spectral features are dependent on the local electronic structures of the Mn ions. These findings indicate that the valence state as well as the local environments of the Mn ions can be unraveled by combining experimental and theoretical investigations of Mn-L2,3 edge EEL spectra.

  9. Propagation of localized structures in relativistic magnetized electron-positron plasmas using particle-in-cell simulations

    SciTech Connect

    López, Rodrigo A.; Muñoz, Víctor; Viñas, Adolfo F.; Valdivia, Juan A.

    2015-09-15

    We use a particle-in-cell simulation to study the propagation of localized structures in a magnetized electron-positron plasma with relativistic finite temperature. We use as initial condition for the simulation an envelope soliton solution of the nonlinear Schrödinger equation, derived from the relativistic two fluid equations in the strongly magnetized limit. This envelope soliton turns out not to be a stable solution for the simulation and splits in two localized structures propagating in opposite directions. However, these two localized structures exhibit a soliton-like behavior, as they keep their profile after they collide with each other due to the periodic boundary conditions. We also observe the formation of localized structures in the evolution of a spatially uniform circularly polarized Alfvén wave. In both cases, the localized structures propagate with an amplitude independent velocity.

  10. Characterizing the Locality of Diabatic States forElectronic Excitation Transfer By Decomposing theDiabatic Coupling

    SciTech Connect

    Newton, M.D.; Vura-Weis, J.; Wasielewski, M.R.; Subotnik, J.E.

    2010-10-19

    A common strategy to calculate electronic coupling matrix elements for charge or energy transfer is to take the adiabatic states generated by electronic structure computations and rotate them to form localized diabatic states. In this paper, we show that, for intermolecular transfer of singlet electronic excitation, usually we cannot fully localize the electronic excitations in this way. Instead, we calculate putative initial and final states with small excitation tails caused by weak interactions with high energy excited states in the electronic manifold. These tails do not lead to substantial changes in the total diabatic coupling between states, but they do lead to a different partitioning of the total coupling between Coulomb (Forster), exchange (Dexter), and one-electron components. The tails may be reduced by using a multistate diabatic model or eliminated entirely by truncation (denoted as 'chopping'). Without more information, we are unable to conclude with certainty whether the observed diabatic tails are a physical reality or a computational artifact. This research suggests that decomposition of the diabatic coupling between chromophores into Coulomb, exchange, and one-electron components may depend strongly on the number of states considered, and such results should be treated with caution.

  11. Dimensional crossover of electron weak localization in ZnO/TiOx stacked layers grown by atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Saha, D.; Misra, P.; Bhartiya, S.; Gupta, M.; Joshi, M. P.; Kukreja, L. M.

    2016-01-01

    We report on the dimensional crossover of electron weak localization in ZnO/TiOx stacked layers having well-defined and spatially-localized Ti dopant profiles along film thickness. These films were grown by in situ incorporation of sub-monolayer TiOx on the growing ZnO film surface and subsequent overgrowth of thin conducting ZnO spacer layer using atomic layer deposition. Film thickness was varied in the range of ˜6-65 nm by vertically stacking different numbers (n = 1-7) of ZnO/TiOx layers of nearly identical dopant-profiles. The evolution of zero-field sheet resistance (R⊙) versus temperature with decreasing film thickness showed a metal to insulator transition. On the metallic side of the metal-insulator transition, R⊙(T) and magnetoresistance data were found to be well corroborated with the theoretical framework of electron weak localization in the diffusive transport regime. The temperature dependence of both R⊙ and inelastic scattering length provided strong evidence for a smooth crossover from 2D to 3D weak localization behaviour. Results of this study provide deeper insight into the electron transport in low-dimensional n-type ZnO/TiOx stacked layers which have potential applications in the field of transparent oxide electronics.

  12. Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

    NASA Astrophysics Data System (ADS)

    Alling, B.; Körmann, F.; Grabowski, B.; Glensk, A.; Abrikosov, I. A.; Neugebauer, J.

    2016-06-01

    We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect the distribution of local magnetic moments at finite temperature, which in turn correlates with the local atomic volumes. Without the explicit consideration of atomic vibrations, the mean local magnetic moment and mean field derived magnetic entropy of paramagnetic bcc Fe are larger compared to paramagnetic fcc Fe, which would indicate that the magnetic contribution stabilizes the bcc phase at high temperatures. In the present study we show that this assumption is not valid when the coupling between vibrations and magnetism is taken into account. At the γ -δ transition temperature (1662 K), the lattice distortions cause very similar magnetic moments of both bcc and fcc structures and hence magnetic entropy contributions. This finding can be traced back to the electronic densities of states, which also become increasingly similar between bcc and fcc Fe with increasing temperature. Given the sensitive interplay of the different physical excitation mechanisms, our results illustrate the need for an explicit consideration of vibrational disorder and its impact on electronic and magnetic properties to understand paramagnetic Fe. Furthermore, they suggest that at the γ -δ transition temperature electronic and magnetic contributions to the Gibbs free energy are extremely similar in bcc and fcc Fe.

  13. A 1.5 THz hot-electron bolometer mixer operated by a planar diode based local oscillator

    NASA Technical Reports Server (NTRS)

    Tong, C. Y. E.; Meledin, D.; Blundell, R.; Erickson, N.; Mehdi, I.; Goltsman, G.

    2003-01-01

    We have developed a 1.5 THz superconducting NbN Hot-Electron Bolometer mixer. It is oprated by an all-solid-state Local Oscillator comprising of a cascade of 4 planar doublers following an MMIC based W-band power amplifier.

  14. The Local Electronic Structure of Dicarba-closo-dodecaboranes C2B10H12

    SciTech Connect

    Fister, Timothy T.; Vila, Fernando D.; Seidler, Gerald T.; Svec, Lukas; Linehan, John C.; Cross, Julie O.

    2008-01-16

    We report nonresonant inelastic x-ray scattering (NRIXS) measurement of core-shell excitations from both B 1s and C 1s initial states in all three isomers of the dicarba-closo-dodecaboranes C2B10H12. First, this data yields an experimental determination of the angular-momentum-projected final local density of states (l-DOS). We find low-energy resonances with distinctive local s- or p-type character, providing a more complete experimental characterization of bond hybridization than is available from dipole-transition limited techniques, such as x-ray absorption spectroscopies. This analysis is supported by independent density functional theory and real-space full multiple scattering calculation of the l-DOS which yield a clear distinction between tangential and radial contributions. Second, we investigate the isomer-sensitivity of the NRIXS signal, and compare and contrast these results with prior electron energy loss spectroscopy measurements. This work establishes NRIXS as a valuable tool for borane chemistry, not only for the unique spectroscopic capabilities of the technique, but also through its compatibility with future studies in solution or in high pressure environments. In addition, this work also establishes the real-space full multiple scattering approach as a useful alternative to traditional approaches for the excited states calculations for aromatic polyhedral boranes and related systems. This research was supported by DOE, Basic Energy Science, Office of Science, Contract Nos. DE-FGE03-97ER45628 and W-31-109-ENG-38, ONR Grant No. N00014-05-1-0843, Grant DE-FG03-97ER5623, NIH NCRR BTP Grant RR-01209, the Leonard X. Bosack and Bette M. Kruger Foundation, the Hydrogen Fuel Cell Initiative of DOE Office of Basic Energy Sciences, and the Summer Research Institute Program at the Pacific Northwest National Lab. Battelle operates the Pacific Northwest National Lab for DOE. The operation of Sector 20 PNC-CAT/XOR is supported by DOE Basic Energy Science

  15. Bifurcate localization modes of excess electron in aqueous Ca(2+)amide solution revealed by ab initio molecular dynamics simulation: towards hydrated electron versus hydrated amide anion.

    PubMed

    Zhang, Ru; Bu, Yuxiang

    2016-07-28

    In this work, we conduct ab initio molecular dynamics simulations on the localization dynamics of an excess electron (EE) in acetamide/Ca(2+) aqueous solutions with three different interaction modes of Ca(2+) with acetamide: tight contact, solvent-shared state, and separated interaction. The simulated results reveal that an EE could exhibit two different localization behaviors in these acetamide/Ca(2+) aqueous solutions depending on different amideCa(2+) interactions featuring different contact distances. For the tight contact and solvent-shared state of amideCa(2+) solutions, vertically injected diffuse EEs follow different mechanisms with different dynamics, forming a cavity-shaped hydrated electron or a hydrated amide anion, respectively. Meanwhile, for the separated state, only one localization pattern of a vertically injected diffuse EE towards the formation of hydrated amide anion is observed. The hindrance of hydrated Ca(2+) and the attraction of the hydrated amide group originating from its polarity and low energy π* orbital are the main driving forces. Additionally, different EE localization modes have different effects on the interaction between the amide group and Ca(2+) in turn. This work provides an important basis for further understanding the mechanisms and dynamics of localizations/transfers of radiation-produced EEs and associated EE-induced lesions and damage to biological species in real biological environments or other aqueous solutions. PMID:27351489

  16. Local atomic and electronic structure in LaMnO{sub 3} across the orbital ordering transition

    SciTech Connect

    Souza, Raquel A.; Souza-Neto, Narcizo M.; Ramos, Aline Y.; Tolentino, Helio C.N.; Granado, Eduardo

    2004-12-01

    The local atomic disorder and electronic structure in the environment of manganese atoms in LaMnO{sub 3} has been studied by x-ray absorption spectroscopy over a temperature range (300-870 K) covering the orbital ordering transition ({approx}710 K). The Mn-O distance splitting into short and long bonds (1.95 and 2.15 A) is kept across the transition temperature, so that the MnO{sub 6} octahedra remain locally Jahn-Teller distorted. Discontinuities in the Mn local structure are identified in the extended x-ray fine structure spectra at this temperature, associated with a reduction of the disorder in the superexchange angle and to the removal of the anisotropy in the radial disorder within the coordination shell. Subtle changes in the electronic local structure also take place at the Mn site at the transition temperature. The near-edge spectra show a small drop of the Mn 4p hole count and a small enhancement in the pre-edge structures at the transition temperature. These features are associated with an increase of the covalence of the Mn-O bonds. Our results shed light on the local electronic and structural phenomena in a model of order-disorder transition, where the cooperative distortion is overcome by the thermal disorder.

  17. Electron-beam-induced deposition and post-treatment processes to locally generate clean titanium oxide nanostructures on Si(100).

    PubMed

    Schirmer, M; Walz, M-M; Vollnhals, F; Lukasczyk, T; Sandmann, A; Chen, C; Steinrück, H-P; Marbach, H

    2011-02-25

    We have investigated the lithographic generation of TiO(x) nanostructures on Si(100) via electron-beam-induced deposition (EBID) of titanium tetraisopropoxide (TTIP) in ultra-high vacuum (UHV) by scanning electron microscopy (SEM) and local Auger electron spectroscopy (AES). In addition, the fabricated nanostructures were also characterized ex situ via atomic force microscopy (AFM) under ambient conditions. In EBID, a highly focused electron beam is used to locally decompose precursor molecules and thereby to generate a deposit. A drawback of this nanofabrication technique is the unintended deposition of material in the vicinity of the impact position of the primary electron beam due to so-called proximity effects. Herein, we present a post-treatment procedure to deplete the unintended deposits by moderate sputtering after the deposition process. Moreover, we were able to observe the formation of pure titanium oxide nanocrystals (<100 nm) in situ upon heating the sample in a well-defined oxygen atmosphere. While the nanocrystal growth for the as-deposited structures also occurs in the surroundings of the irradiated area due to proximity effects, it is limited to the pre-defined regions, if the sample was sputtered before heating the sample under oxygen atmosphere. The described two-step post-treatment procedure after EBID presents a new pathway for the fabrication of clean localized nanostructures. PMID:21242619

  18. Electron-beam-induced deposition and post-treatment processes to locally generate clean titanium oxide nanostructures on Si(100)

    NASA Astrophysics Data System (ADS)

    Schirmer, M.; Walz, M.-M.; Vollnhals, F.; Lukasczyk, T.; Sandmann, A.; Chen, C.; Steinrück, H.-P.; Marbach, H.

    2011-02-01

    We have investigated the lithographic generation of TiOx nanostructures on Si(100) via electron-beam-induced deposition (EBID) of titanium tetraisopropoxide (TTIP) in ultra-high vacuum (UHV) by scanning electron microscopy (SEM) and local Auger electron spectroscopy (AES). In addition, the fabricated nanostructures were also characterized ex situ via atomic force microscopy (AFM) under ambient conditions. In EBID, a highly focused electron beam is used to locally decompose precursor molecules and thereby to generate a deposit. A drawback of this nanofabrication technique is the unintended deposition of material in the vicinity of the impact position of the primary electron beam due to so-called proximity effects. Herein, we present a post-treatment procedure to deplete the unintended deposits by moderate sputtering after the deposition process. Moreover, we were able to observe the formation of pure titanium oxide nanocrystals (<100 nm) in situ upon heating the sample in a well-defined oxygen atmosphere. While the nanocrystal growth for the as-deposited structures also occurs in the surroundings of the irradiated area due to proximity effects, it is limited to the pre-defined regions, if the sample was sputtered before heating the sample under oxygen atmosphere. The described two-step post-treatment procedure after EBID presents a new pathway for the fabrication of clean localized nanostructures.

  19. The effect of local approximations in the ground-state coupled cluster wave function on electron affinities of large molecules

    NASA Astrophysics Data System (ADS)

    Korona, Tatiana

    2012-02-01

    A possibility to calculate electron affinities (EAs) by a software devised for electron excitations is exploited to examine the accuracy of a partly local EA-EOM-CCSD method. In the proposed approach local approximations are applied to the ground-state coupled cluster wave function, while the EAs themselves are obtained in a full configurational space. The results of a numerical test for 14 molecules show that already with standard local settings the method reproduces the nonlocal EAs with the average error of 0.009 eV. Since the EA-EOM step of the calculation requires less computational resources than the computation of the CCSD ground state, the proposed hybrid approach can become a valuable tool for obtaining the EAs for molecules, which are too large for a canonical CCSD calculation, but still small enough for the EA-EOM step to be performed in a nonlocal way.

  20. Quantum pressure in molecules and solids: Influence of magnetic fields and spin-orbit coupling on electron localization

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Liu, Shi; Zheng, Fan; Rappe, Andrew M.

    2015-03-01

    The most important concept in chemistry is chemical bond, which has been used by chemists to explain the properties of molecules and solids as well as chemical processes. Considerable efforts have been made toward a simple and yet fundamental understanding of this concept. Here we formulate the quantum pressure in an external magnetic field, allowing us to study the influence of magnetic fields and spin-orbit coupling on electron localization in molecules and solids. We find that electrons in conjugated molecules become more localized in strong magnetic fields, due to the induced currents. We demonstrate that the quantum pressure not only can reveal electronic shell structures of atoms, but also can be used to visualize bonding structures of molecules and solids, significantly extending the applicability of this descriptive tool. This work was supported by NSF, USAF, and DOE.

  1. Station Based Polynomial Modeling of the local ionospheric Vertical Total Electron Content (VTEC) using Particle Filter

    NASA Astrophysics Data System (ADS)

    Erdogan, Eren; Onur Karslioglu, Mahmut; Durmaz, Murat; Aghakarimi, Armin

    2014-05-01

    parameters, Ionospheric VTEC map covering the predefined region has been produced by interpolation. VTEC values at a grid node of the map have been computed based on the four closest ground stations by means of inverse distance squared weighted average. The GPS data which is acquired from ground based stations have been made available from the International GNSS Service (IGS) and the Reference Frame Sub-commission for Europe (EUREF). Raw GPS observations have been preprocessed to detect cycle slips and to form geometry-free linear combinations of observables for each continuous arc. Then the obtained pseudoranges have been smoothed with the carrier to code leveling method. Finally, the performance of the particle filter to investigate the local characteristics of the ionospheric Vertical Total Electron Content (VTEC) has been evaluated and the result has been compared with the result of a standard Kalman filter. Keywords: ionosphere, GPS , Particle filer, VTEC modeling

  2. Cardiac damage induced by 2-amino-3-methyl-imidazo[4,5-f]quinoline in nonhuman primates.

    PubMed Central

    Thorgeirsson, U P; Farb, A; Virmani, R; Adamson, R H

    1994-01-01

    The heterocyclic aromatic amine 2-amino-3-methylimidazo[4,5-f]quinoline (IQ) is a potent hepatocarcinogen in cynomolgus and rhesus monkeys. The finding of high cardiac IQ-DNA adduct levels prompted a histopathological study of perfusion-fixed hearts from 10 tumor-bearing monkeys chronically dosed with IQ at 10 mg/kg or 20 mg/kg 5 days per week for 48-80 months. Two monkeys dosed only with the vehicle for IQ, hydroxypropylcellulose, served as controls. All the monkeys had normal heart weights, and no abnormalities were observed upon gross inspection of the hearts. Microscopically, focal myocardial lesions were observed in 8 of 10 monkeys dosed with IQ. Light microscopic abnormalities included myocyte necrosis with or without chronic inflammatory infiltrates, interstitial fibrosis with myocyte hypertrophy or atrophy, and vasculitis. Electron microscopic findings included disruption of the mitochondrial architecture (i.e., mitochondrial swelling and clearing of matrix densities), myofibrillar loss, disorganization of the normal alignment of sarcomeres, and occasional myocytes showing nuclear hypertrophy or peripheral clumping of the nuclear chromatin. There was some correlation between the cumulative dose of IQ and the extent of the myocardial abnormalities. These findings suggest that chronic exposure to IQ can lead to myocardial damage in monkeys. Although focal and not associated with clinical evidence of heart failure, these abnormalities may represent the initial stages of IQ-induced toxic cardiomyopathy. Images Figure 1. A Figure 1. B Figure 1. C Figure 1. D Figure 2. A Figure 2. B Figure 3. A Figure 3. B Figure 3. C Figure 3. D Figure 4. A Figure 4. B Figure 5. A Figure 5. B PMID:8033851

  3. Oxidative Stress Type Influences the Properties of Antioxidants Containing Polyphenols in RINm5F Beta Cells

    PubMed Central

    Auberval, Nathalie; Dal, Stéphanie; Bietiger, William; Seyfritz, Elodie; Peluso, Jean; Muller, Christian; Zhao, Minjie; Marchioni, Eric; Pinget, Michel; Jeandidier, Nathalie; Maillard, Elisa; Schini-Kerth, Valérie; Sigrist, Séverine

    2015-01-01

    The in vitro methods currently used to screen bioactive compounds focus on the use of a single model of oxidative stress. However, this simplistic view may lead to conflicting results. The aim of this study was to evaluate the antioxidant properties of two natural extracts (a mix of red wine polyphenols (RWPs) and epigallocatechin gallate (EGCG)) with three models of oxidative stress induced with hydrogen peroxide (H2O2), a mixture of hypoxanthine and xanthine oxidase (HX/XO), or streptozotocin (STZ) in RINm5F beta cells. We employed multiple approaches to validate their potential as therapeutic treatment options, including cell viability, reactive oxygen species production, and antioxidant enzymes expression. All three oxidative stresses induced a decrease in cell viability and an increase in apoptosis, whereas the level of ROS production was variable depending on the type of stress. The highest level of ROS was found for the HX/XO-induced stress, an increase that was reflected by higher expression antioxidant enzymes. Further, both antioxidant compounds presented beneficial effects during oxidative stress, but EGCG appeared to be a more efficient antioxidant. These data indicate that the efficiency of natural antioxidants is dependent on both the nature of the compound and the type of oxidative stress generated. PMID:26508986

  4. Influence of cell physiological state on gene delivery to T lymphocytes by chimeric adenovirus Ad5F35

    PubMed Central

    Zhang, Wen-feng; Shao, Hong-wei; Wu, Feng-lin; Xie, Xin; Li, Zhu-Ming; Bo, Hua-Ben; Shen, Han; Wang, Teng; Huang, Shu-lin

    2016-01-01

    Adoptive transfer of genetically-modified T cells is a promising approach for treatment of both human malignancies and viral infections. Due to its ability to efficiently infect lymphocytes, the chimeric adenovirus Ad5F35 is potentially useful as an immunotherapeutic for the genetic modification of T cells. In previous studies, it was found that the infection efficiency of Ad5F35 was significantly increased without enhanced expression of the viral receptor after T cell stimulation; however, little is known about the underlying mechanism. Nonetheless, cell physiology has long been thought to affect viral infection. Therefore, we aimed to uncover the physiologic changes responsible for the increased infection efficiency of Ad5F35 following T cell stimulation. Given the complexity of intracellular transport we analyzed viral binding, entry, and escape using a Jurkat T cell model and found that both cell membrane fluidity and endosomal escape of Ad5F35 were altered under different physiological states. This, in turn, resulted in differences in the amount of virus entering cells and reaching the cytoplasm. These results provide additional insight into the molecular mechanisms underlying Ad5F35 infection of T cells and consequently, will help further the clinical application of genetically-modified T cells for immunotherapy. PMID:26972139

  5. Local electron tomography using angular variations of surface tangents: Stomo version 2

    NASA Astrophysics Data System (ADS)

    Petersen, T. C.; Ringer, S. P.

    2012-03-01

    . Program summaryProgram title: STOMO version 2 Catalogue identifier: AEFS_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFS_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2854 No. of bytes in distributed program, including test data, etc.: 23 559 Distribution format: tar.gz Programming language: C/C++ Computer: PC Operating system: Windows XP RAM: Scales as the product of experimental image dimensions multiplied by the number of points chosen by the user in polynomial fitting. Typical runs require between 50 Mb and 100 Mb of RAM. Supplementary material: Sample output files, for the test run provided, are available. Classification: 7.4, 14 Catalogue identifier of previous version: AEFS_v1_0 Journal reference of previous version: Comput. Phys. Comm. 181 (2010) 676 Does the new version supersede the previous version?: Yes Nature of problem: A local electron tomography algorithm of specimens for which conventional back projection may fail and or data for which there is a limited angular range (which would otherwise cause significant 'missing-wedge' artefacts). The algorithm does not solve the tomography back projection problem but rather locally reconstructs the 3D morphology of surfaces defined by varied scattering densities. Solution method: Local reconstruction is effected using image-analysis edge and ridge detection computations on experimental tilt series to measure smooth angular variations of surface tangent-line intersections, which generate point clouds decorating the embedded and or external scattering surfaces of a specimen. Reasons for new version: The new version was coded to cater for rectangular images in experimental tilt-series, ensure smoother image rotations, provide ridge detection (suitable for sensing phase-contrast Fresnel fringes and other

  6. Autoradiographic distribution of /sup 14/C-labeled 3H-imidazo(4,5-f)quinoline-2-amines in mice

    SciTech Connect

    Bergman, K.

    1985-03-01

    The highly mutagenic heterocyclic amines, 2-amino-3-methylimidazo(4,5-f)quinoline (IQ) and 2-amino-3,4-dimethylimidazo(4,5-f)quinoline (MeIQ), are formed during heating of protein-rich foods. In order to gain information about the distribution and fate of IQ and MeIQ in vivo, a whole-body autoradiographic study of i.v.-injected /sup 14/C-labeled IQ and MeIQ has been performed in male NMRI, pregnant NMRI, and female C3H mice. IQ and MeIQ showed similar distribution patterns. At short survival times, the autoradiograms were characterized by an accumulation of radioactivity in metabolic and excretory organs (liver, kidney, bile, urine, gastric and intestinal contents, salivary glands, nasal mucosa, and Harder's gland), as well as in lymphomyeloid tissues (bone marrow, thymus, spleen and lymph nodes) and in endocrine and reproductive tissues (adrenal medulla, pancreatic islets, thyroid, hypophysis, testis, epididymis, seminal vesicles, ampulla, and prostate). The liver and kidney cortex were identified as sites of retention of nonextractable radioactivity. IQ and MeIQ showed a strong affinity for melanin. IQ and MeIQ passed the placenta, but no radioactivity was retained in fetal tissues. The results pinpoint the liver as a site of IQ- and MeIQ-mediated toxicity. Future studies of IQ and MeIQ may be guided by and clarify the role of other tissue localizations in the toxicity of IQ and MeIQ.

  7. Nonlinear simulations of peeling-ballooning modes with anomalous electron viscosity and their role in edge localized mode crashes.

    PubMed

    Xu, X Q; Dudson, B; Snyder, P B; Umansky, M V; Wilson, H

    2010-10-22

    A minimum set of equations based on the peeling-ballooning (P-B) model with nonideal physics effects (diamagnetic drift, E×B drift, resistivity, and anomalous electron viscosity) is found to simulate pedestal collapse when using the new BOUT++ simulation code, developed in part from the original fluid edge code BOUT. Nonlinear simulations of P-B modes demonstrate that the P-B modes trigger magnetic reconnection, which leads to the pedestal collapse. With the addition of a model of the anomalous electron viscosity under the assumption that the electron viscosity is comparable to the anomalous electron thermal diffusivity, it is found from simulations using a realistic high-Lundquist number that the pedestal collapse is limited to the edge region and the edge localized mode (ELM) size is about 5%-10% of the pedestal stored energy. This is consistent with many observations of large ELMs. PMID:21231055

  8. Nonlinear simulations of peeling-ballooning modes with anomalous electron viscosity and their role in edge localized mode crashes

    DOE PAGESBeta

    Xu, X. Q.; Dudson, B.; Snyder, P. B.; Umansky, M. V.; Wilson, H.

    2010-10-22

    A minimum set of equations based on the peeling-ballooning (P-B) model with nonideal physics effects (diamagnetic drift, E×B drift, resistivity, and anomalous electron viscosity) is found to simulate pedestal collapse when using the new BOUT++ simulation code, developed in part from the original fluid edge code BOUT. Nonlinear simulations of P-B modes demonstrate that the P-B modes trigger magnetic reconnection, which leads to the pedestal collapse. With the addition of a model of the anomalous electron viscosity under the assumption that the electron viscosity is comparable to the anomalous electron thermal diffusivity, it is found from simulations using a realisticmore » high-Lundquist number that the pedestal collapse is limited to the edge region and the edge localized mode (ELM) size is about 5–10% of the pedestal stored energy. Furthermore, this is consistent with many observations of large ELMs.« less

  9. Nonlinear simulations of peeling-ballooning modes with anomalous electron viscosity and their role in edge localized mode crashes

    SciTech Connect

    Xu, X. Q.; Dudson, B.; Snyder, P. B.; Umansky, M. V.; Wilson, H.

    2010-10-22

    A minimum set of equations based on the peeling-ballooning (P-B) model with nonideal physics effects (diamagnetic drift, E×B drift, resistivity, and anomalous electron viscosity) is found to simulate pedestal collapse when using the new BOUT++ simulation code, developed in part from the original fluid edge code BOUT. Nonlinear simulations of P-B modes demonstrate that the P-B modes trigger magnetic reconnection, which leads to the pedestal collapse. With the addition of a model of the anomalous electron viscosity under the assumption that the electron viscosity is comparable to the anomalous electron thermal diffusivity, it is found from simulations using a realistic high-Lundquist number that the pedestal collapse is limited to the edge region and the edge localized mode (ELM) size is about 5–10% of the pedestal stored energy. Furthermore, this is consistent with many observations of large ELMs.

  10. Nonlinear Simulations of Peeling-Ballooning Modes with Anomalous Electron Viscosity and their Role in Edge Localized Mode Crashes

    SciTech Connect

    Xu, X. Q.; Umansky, M. V.; Dudson, B.; Wilson, H.; Snyder, P. B.

    2010-10-22

    A minimum set of equations based on the peeling-ballooning (P-B) model with nonideal physics effects (diamagnetic drift, ExB drift, resistivity, and anomalous electron viscosity) is found to simulate pedestal collapse when using the new BOUT++ simulation code, developed in part from the original fluid edge code BOUT. Nonlinear simulations of P-B modes demonstrate that the P-B modes trigger magnetic reconnection, which leads to the pedestal collapse. With the addition of a model of the anomalous electron viscosity under the assumption that the electron viscosity is comparable to the anomalous electron thermal diffusivity, it is found from simulations using a realistic high-Lundquist number that the pedestal collapse is limited to the edge region and the edge localized mode (ELM) size is about 5%-10% of the pedestal stored energy. This is consistent with many observations of large ELMs.

  11. Spatial localization of Langmuir waves generated from an electron beam propagating in an inhomogeneous plasma: Applications to the solar wind

    NASA Astrophysics Data System (ADS)

    Zaslavsky, A.; Volokitin, A. S.; Krasnoselskikh, V. V.; Maksimovic, M.; Bale, S. D.

    2010-08-01

    It is known from in situ observations that large-amplitude spatially localized Langmuir waves are frequent in the solar wind, and usually correlated with the presence of suprathermal electron beams, during type III events or close to the electron foreshock. It seems that the influence of the solar wind density fluctuations on the propagation effects of the Langmuir waves play an important role in the formation of these wave packets. In this article, we focus on the mechanism of generation of localized wave packets by electron beams propagating in an inhomogeneous medium. To this purpose, we present a theoretical model based on the resolution of the high-frequency component of the Zakharov's equation in which a source term describing the electron beam has been introduced, and show that this model is able to reproduce classical results about beam plasma instability and wave trapping in density cavities. Then we present simulation results of the generation of Langmuir wave packets in typical solar wind conditions at 1 A.U., and discuss the origin and nature of their localization.

  12. A Theoretical Study of NO2 Complexes with Aluminium and Gallium Based on Topological Analysis of Electron Density and Electron Localization Function

    SciTech Connect

    Panek, Jaroslaw; Latajaka, Zdzislaw

    2000-12-26

    Results of DFT and MP4 calculations on AlNO2 and GaNO2 molecules are presented. One Cs and two C2v structures (two minima and one TS) are found and their energies and vibrational frequencies are reported and discussed. The minima are close in energy and lie ca. 70 kcal mol-1 below reactants (M+NO2). More insight is obtained via topological analysis of electron density and electron localization function (ELF). It is shown that the molecules are bound mainly via electrostatic interactions, and there is a significant charge transfer from metal atom to the NO2 moiety. Detailed analysis of the ELF shows that the loss of stability of gallium complexes with respect to aluminium structures is best explained by (antibonding) influence of gallium semi-cored electrons.

  13. Native CB1 receptor affinity, intrinsic activity and accumbens shell dopamine stimulant properties of third generation SPICE/K2 cannabinoids: BB-22, 5F-PB-22, 5F-AKB-48 and STS-135.

    PubMed

    De Luca, Maria Antonietta; Castelli, M Paola; Loi, Barbara; Porcu, Alessandra; Martorelli, Mariella; Miliano, Cristina; Kellett, Kathryn; Davidson, Colin; Stair, Jacqueline L; Schifano, Fabrizio; Di Chiara, Gaetano

    2016-06-01

    In order to investigate the in vivo dopamine (DA) stimulant properties of selected 3rd generation Spice/K2 cannabinoids, BB-22, 5F-PB-22, 5F-AKB-48 and STS-135, their in vitro affinity and agonist potency at native rat and mice CB1 receptors was studied. The compounds bind with high affinity to CB1 receptors in rat cerebral cortex homogenates and stimulate CB1-induced [(35)S]GTPγS binding with high potency and efficacy. BB-22 and 5F-PB-22 showed the lowest Ki of binding to CB1 receptors (0.11 and 0.13 nM), i.e., 30 and 26 times lower respectively than that of JWH-018 (3.38 nM), and a potency (EC50, 2.9 and 3.7 nM, respectively) and efficacy (Emax, 217% and 203%, respectively) as CB1 agonists higher than JWH-018 (EC50, 20.2 nM; Emax, 163%). 5F-AKB-48 and STS-135 had higher Ki for CB1 binding, higher EC50 and lower Emax as CB1 agonists than BB-22 and 5F-PB-22 but still comparatively more favourable than JWH-018. The agonist properties of all the compounds were abolished or drastically reduced by the CB1 antagonist/inverse agonist AM251 (0.1 μM). No activation of G-protein was observed in CB1-KO mice. BB-22 (0.003-0.01 mg/kg i.v.) increased dialysate DA in the accumbens shell but not in the core or in the medial prefrontal cortex, with a bell shaped dose-response curve and an effect at 0.01 mg/kg and a biphasic time-course. Systemic AM251 (1.0 mg/kg i.p.) completely prevented the stimulant effect of BB-22 on dialysate DA in the NAc shell. All the other compounds increased dialysate DA in the NAc shell at doses consistent with their in vitro affinity for CB1 receptors (5F-PB-22, 0.01 mg/kg; 5F-AKB-48, 0.1 mg/kg; STS-135, 0.15 mg/kg i.v.). 3rd generation cannabinoids can be even more potent and super-high CB1 receptor agonists compared to JWH-018. Future research will try to establish if these properties can explain the high toxicity and lethality associated with these compounds. PMID:26686391

  14. Electron Microscopy Localization and Characterization of Functionalized Composite Organic-Inorganic SERS Nanoparticles on Leukemia Cells

    PubMed Central

    Koh, Ai Leen; Shachaf, Catherine M.; Elchuri, Sailaja; Nolan, Garry P.; Sinclair, Robert

    2008-01-01

    We demonstrate the use of electron microscopy as a powerful characterization tool to identify and locate antibody-conjugated composite organic-inorganic (COINs) surface enhanced Raman scattering (SERS) nanoparticles on cells. U937 leukemia cells labeled with antibody CD54-conjugated COINs were characterized in their native, hydrated state using wet Scanning Electron Microscopy (SEM) and in their dehydrated state using high-resolution SEM. In both cases, the backscattered electron detector (BSE) was used to detect and identify the silver constituents in COINs due to its high sensitivity to atomic number variations within a specimen. The imaging and analytical capabilities in the SEM were further complemented by higher resolution Transmission Electron Microscope (TEM) images and Scanning Auger Electron Spectroscopy (AES) data to give reliable and high-resolution information about nanoparticles and their binding to cell surface antigens. PMID:18995965

  15. Bloch oscillation, dynamical localization, and optical probing of electron gases in quantum-dot superlattices in high electric fields

    NASA Astrophysics Data System (ADS)

    Huang, Danhong; Lyo, S. K.; Gumbs, Godfrey

    2009-04-01

    In this paper, we present numerical results for steady-state and time-dependent currents as well as for a long-time average current in strong nonlinear dc and ac electric fields for an electron gas in a one-dimensional (1D) quantum-dot superlattice. A microscopic model is employed for the scattering of electrons by phonons and static impurities by means of the Boltzmann equation method. The dc results are favorably compared with recent exact analytic results based on a relaxation-time model for electron-phonon scattering. Our results demonstrate the different roles played by elastic and inelastic scattering on the damped Bloch oscillations as well as the nonlinear steady-state current and their opposite roles on the damped dynamical localization. We also find a suppression of dynamical localization by strong Bloch oscillations and features in the Esaki-Tsu peaks in the presence of an ac electric field when electron scattering is included. On the basis of a nonequilibrium electron distribution obtained from the Boltzmann equation, a self-consistent-field approach is employed to establish a general formalism for the optical response of current-driven electrons in both the linear and nonlinear regimes to a 1D quantum-dot superlattice. The dc-field dependences of both the peak energy and peak strength in the absorption spectrum for a 1D quantum-dot superlattice are calculated, from which we find: (1) both the peak energy and its strength are significantly reduced with increasing dc electric field; and (2) the peak energy and peak strength are anomalously enhanced by raising the temperature for the nonlinear transport of electrons when a strong dc electric field is applied.

  16. Local atomic configuration and Auger Valence Electron Spectra in BiSrCaCuO single crystals

    SciTech Connect

    Fujiwara, Y.; Hirata, S.; Nishikubo, M.; Kobayashi, T. ); Nakayama, H.; Fujita, H. . Faculty of Engineering)

    1991-03-01

    This paper reports on Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub y} (2212) and Ca-doped Bi{sub 2}Sr{sub 2}CuO{sub y} (2201) single crystals systematically investigated by Auger Valence Electron Spectroscopy (AVES). In AVES measurements on two kinds of crystals, a drastic difference was observed in the spectral shape of Ca(2p,3p,3p), reflecting a difference in spin-orbit splitting induced by local atomic configuration in the vicinity of Ca atoms. Furthermore, Ca(2p,3p,4s) spectrum appeared in both the crystals, which indicates that the real valency of Ca atoms is deviated from + 2 in the crystals. These results suggest that AVES is a promising probe for characterizing local atomic configuration and valence electron states of the constituent elements.

  17. Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

    SciTech Connect

    Sarmiento-Pérez, Rafael; Botti, Silvana; Schnohr, Claudia S.; Lauermann, Iver; Rubio, Angel; Johnson, Benjamin

    2014-09-07

    Element-specific unoccupied electronic states of Cu(In, Ga)S{sub 2} were studied as a function of the In/Ga ratio by combining X-ray absorption spectroscopy with density functional theory calculations. The S absorption edge shifts with changing In/Ga ratio as expected from the variation of the band gap. In contrast, the cation edge positions are largely independent of composition despite the changing band gap. This unexpected behavior is well reproduced by our calculations and originates from the dependence of the electronic states on the local atomic environment. The changing band gap arises from a changing spatial average of these localized states with changing alloy composition.

  18. In-situ Visualization and Two Dimensional Mapping of Local Electric Field at Probe Apex Using Scanning Electron Optical System

    NASA Astrophysics Data System (ADS)

    Fujita, Jun-ichi; Ikeda, Yuta; Suzuki, Ikumi

    2009-06-01

    We demonstrate an in-situ visualization of electric field distribution and the two-dimensional (2D) mapping of a local field by using a conventional scanning electron microscopy (SEM) system combined with a grid detector. The deflection of the primary electron that obeys Rutherford scattering projects a cross grid shape to a shadow constructed by concentric rings and radial spokes that appear to superimpose immediately behind the conventional SEM image. The correlation of the beam scanning position with the deflection position gives the true local field intensity, and thus, the 2D electric field distribution is obtained. The resulting 2D field distribution agrees well with the field element method (FEM) simulation.

  19. Localized electron transfer rates and microelectrode-based enrichment of microbial communities within a phototrophic microbial mat

    SciTech Connect

    Babauta, Jerome T.; Atci, Erhan; Ha, Phuc T.; Lindemann, Stephen R.; Ewing, Timothy; Call, Douglas R.; Fredrickson, James K.; Beyenal, Haluk

    2014-01-01

    Phototrophic microbial mats frequently exhibit sharp, light-dependent redox gradients that regulate microbial respiration on specific electron acceptors as a function of depth. In this work, a benthic phototrophic microbial mat from Hot Lake, a hypersaline, epsomitic lake located near Oroville in north-central Washington, was used to develop a microscale electrochemical method to study local electron transfer processes within the mat. To characterize the physicochemical variables influencing electron transfer, we initially quantified redox potential, pH, and dissolved oxygen gradients by depth in the mat under photic and aphotic conditions. We further demonstrated that power output of a mat fuel cell was light-dependent. To study local electron transfer processes, we deployed a microscale electrode (microelectrode) with tip size ~20 μm. To enrich a subset of microorganisms capable of interacting with the microelectrode, we anodically polarized the microelectrode at depth in the mat. Subsequently, to characterize the microelectrode- associated community and compare it to the neighboring mat community, we performed amplicon sequencing of the V1-V3 region of the 16S gene. Differences in Bray-Curtis beta diversity, illustrated by large changes in relative abundance at the phylum level, suggested successful enrichment of specific mat community members on the microelectrode surface. The microelectrode-associated community exhibited substantially reduced alpha diversity and elevated relative abundances of Prosthecochloris, Loktanella, Catellibacterium, other unclassified members of Rhodobacteraceae, Thiomicrospira, and Limnobacter, compared with the community at an equivalent depth in the mat. Our results suggest that local electron transfer to an anodically polarized microelectrode selected for a specific microbial population, with substantially more abundance and diversity of sulfur-oxidizing phylotypes compared with the neighboring mat community.

  20. Localized electron transfer rates and microelectrode-based enrichment of microbial communities within a phototrophic microbial mat.

    PubMed

    Babauta, Jerome T; Atci, Erhan; Ha, Phuc T; Lindemann, Stephen R; Ewing, Timothy; Call, Douglas R; Fredrickson, James K; Beyenal, Haluk

    2014-01-01

    Phototrophic microbial mats frequently exhibit sharp, light-dependent redox gradients that regulate microbial respiration on specific electron acceptors as a function of depth. In this work, a benthic phototrophic microbial mat from Hot Lake, a hypersaline, epsomitic lake located near Oroville in north-central Washington, was used to develop a microscale electrochemical method to study local electron transfer processes within the mat. To characterize the physicochemical variables influencing electron transfer, we initially quantified redox potential, pH, and dissolved oxygen gradients by depth in the mat under photic and aphotic conditions. We further demonstrated that power output of a mat fuel cell was light-dependent. To study local electron transfer processes, we deployed a microscale electrode (microelectrode) with tip size ~20 μm. To enrich a subset of microorganisms capable of interacting with the microelectrode, we anodically polarized the microelectrode at depth in the mat. Subsequently, to characterize the microelectrode-associated community and compare it to the neighboring mat community, we performed amplicon sequencing of the V1-V3 region of the 16S gene. Differences in Bray-Curtis beta diversity, illustrated by large changes in relative abundance at the phylum level, suggested successful enrichment of specific mat community members on the microelectrode surface. The microelectrode-associated community exhibited substantially reduced alpha diversity and elevated relative abundances of Prosthecochloris, Loktanella, Catellibacterium, other unclassified members of Rhodobacteraceae, Thiomicrospira, and Limnobacter, compared with the community at an equivalent depth in the mat. Our results suggest that local electron transfer to an anodically polarized microelectrode selected for a specific microbial population, with substantially more abundance and diversity of sulfur-oxidizing phylotypes compared with the neighboring mat community. PMID:24478768

  1. Localized electron transfer rates and microelectrode-based enrichment of microbial communities within a phototrophic microbial mat

    PubMed Central

    Babauta, Jerome T.; Atci, Erhan; Ha, Phuc T.; Lindemann, Stephen R.; Ewing, Timothy; Call, Douglas R.; Fredrickson, James K.; Beyenal, Haluk

    2014-01-01

    Phototrophic microbial mats frequently exhibit sharp, light-dependent redox gradients that regulate microbial respiration on specific electron acceptors as a function of depth. In this work, a benthic phototrophic microbial mat from Hot Lake, a hypersaline, epsomitic lake located near Oroville in north-central Washington, was used to develop a microscale electrochemical method to study local electron transfer processes within the mat. To characterize the physicochemical variables influencing electron transfer, we initially quantified redox potential, pH, and dissolved oxygen gradients by depth in the mat under photic and aphotic conditions. We further demonstrated that power output of a mat fuel cell was light-dependent. To study local electron transfer processes, we deployed a microscale electrode (microelectrode) with tip size ~20 μm. To enrich a subset of microorganisms capable of interacting with the microelectrode, we anodically polarized the microelectrode at depth in the mat. Subsequently, to characterize the microelectrode-associated community and compare it to the neighboring mat community, we performed amplicon sequencing of the V1–V3 region of the 16S gene. Differences in Bray-Curtis beta diversity, illustrated by large changes in relative abundance at the phylum level, suggested successful enrichment of specific mat community members on the microelectrode surface. The microelectrode-associated community exhibited substantially reduced alpha diversity and elevated relative abundances of Prosthecochloris, Loktanella, Catellibacterium, other unclassified members of Rhodobacteraceae, Thiomicrospira, and Limnobacter, compared with the community at an equivalent depth in the mat. Our results suggest that local electron transfer to an anodically polarized microelectrode selected for a specific microbial population, with substantially more abundance and diversity of sulfur-oxidizing phylotypes compared with the neighboring mat community. PMID:24478768

  2. TiO2 nanotube arrays for photocatalysis: Effects of crystallinity, local order, and electronic structure

    SciTech Connect

    Liu, Jing; Hosseinpour, Pegah M.; Luo, Si; Heiman, Don; Menon, Latika; Arena, Dario A.; Lewis, Laura H.

    2014-11-19

    To furnish insight into correlations of electronic and local structure and photoactivity, arrays of short and long TiO₂ nanotubes were synthesized by electrochemical anodization of Ti foil, followed by thermal treatment in O₂ (oxidizing), Ar (inert), and H₂ (reducing) environments. The physical and electronic structures of these nanotubes were probed with x-ray diffraction, scanning electron microscopy, and synchrotron-based x-ray absorption spectroscopy, and correlated with their photocatalytic properties. The photocatalytic activity of the nanotubes was evaluated by monitoring the degradation of methyl orange under UV-VIS light irradiation. Results show that upon annealing at 350 °C all as-anodized amorphous TiO₂ nanotube samples partially transform to the anatase structure, with variations in the degree of crystallinity and in the concentration of local defects near the nanotubes' surface (~5 nm) depending on the annealing conditions. Degradation of methyl orange was not detectable for the as-anodized TiO₂ nanotubes regardless of their length. The annealed long nanotubes demonstrated detectable catalytic activity, which was more significant with the H₂-annealed nanotubes than with the Ar- and O₂-annealed nanotube samples. This enhanced photocatalytic response of the H₂-annealed long nanotubes relative to the other samples is positively correlated with the presence of a larger concentration of lattice defects (such as Ti3+ and anticipated oxygen vacancies) and a slightly lower degree of crystallinity near the nanotube surface. These physical and electronic structural attributes impact the efficacy of visible light absorption; moreover, the increased concentration of surface defects is postulated to promote the generation of hydroxyl radicals and thus accelerate the photodegradation of the methyl orange. The information obtained from this study provides unique insight into the role of the near-surface electronic and defect structure

  3. Potentially Functional Polymorphisms in POU5F1 Gene Are Associated with the Risk of Lung Cancer in Han Chinese

    PubMed Central

    Niu, Rui; Wang, Yuzhuo; Zhu, Meng; Wen, Yifan; Sun, Jie; Shen, Wei; Cheng, Yang; Zhang, Jiahui; Jin, Guangfu; Ma, Hongxia; Hu, Zhibin; Shen, Hongbing; Dai, Juncheng

    2015-01-01

    POU5F1 is a key regulator of self-renewal and differentiation in embryonic stem cells and may be associated with initiation, promotion, and progression in cancer. We hypothesized that functional polymorphisms in POU5F1 may play an important role in modifying the lung cancer risk. To test this hypothesis, we conducted a case-control study to explore the association between 17 potentially functional SNPs in POU5F1 gene and the lung cancer risk in 1,341 incident lung cancer cases and 1,982 healthy controls in a Chinese population. We found that variant alleles of rs887468 and rs3130457 were significantly associated with increased risk of lung cancer after multiple comparison (OR = 1.29, 95% CI: 1.11–1.51, Pfdr = 0.017 for rs887468; OR = 1.29, 95% CI: 1.10–1.51, Pfdr = 0.034 for rs3130457, resp.). In addition, we detected a significant interaction between rs887468 genotypes and smoking status on lung cancer risk (P = 0.017). Combined analysis of these 2 SNPs showed a significant allele-dosage association between the number of risk alleles and increased risk of lung cancer (Ptrend < 0.001). These findings indicate that potentially functional polymorphisms in POU5F1 gene may contribute to lung cancer susceptibility in a Chinese population. PMID:26824036

  4. The role of local terminologies in electronic health records. The HEGP experience.

    PubMed

    Daniel-Le Bozec, Christel; Steichen, Olivier; Dart, Thierry; Jaulent, Marie-Christine

    2007-01-01

    Despite decades of work, there is no universally accepted standard medical terminology and no generally usable terminological tools have yet emerged. The local dictionary of concepts of the Georges Pompidou European Hospital (HEGP) is a Terminological System (TS) designed to support clinical data entry. It covers 93 data entry forms and contains definitions and synonyms of more than 5000 concepts, sometimes linked to reference terminologies such as ICD-10. In this article, we evaluate to which extend SNOMED CT could fully replace or rather be mapped to the local terminology system. We first describe the local dictionary of concepts of HEGP according to some published TS characterization framework. Then we discuss the specific role that a local terminology system plays with regards to reference terminologies. PMID:17911823

  5. Non-rigid registration and non-local principle component analysis to improve electron microscopy spectrum images

    NASA Astrophysics Data System (ADS)

    Yankovich, Andrew B.; Zhang, Chenyu; Oh, Albert; Slater, Thomas J. A.; Azough, Feridoon; Freer, Robert; Haigh, Sarah J.; Willett, Rebecca; Voyles, Paul M.

    2016-09-01

    Image registration and non-local Poisson principal component analysis (PCA) denoising improve the quality of characteristic x-ray (EDS) spectrum imaging of Ca-stabilized Nd2/3TiO3 acquired at atomic resolution in a scanning transmission electron microscope. Image registration based on the simultaneously acquired high angle annular dark field image significantly outperforms acquisition with a long pixel dwell time or drift correction using a reference image. Non-local Poisson PCA denoising reduces noise more strongly than conventional weighted PCA while preserving atomic structure more faithfully. The reliability of and optimal internal parameters for non-local Poisson PCA denoising of EDS spectrum images is assessed using tests on phantom data.

  6. Pre-embedding Method of Electron Microscopy for Glycan Localization in Mammalian Tissues and Cells Using Lectin Probes.

    PubMed

    Akimoto, Yoshihiro; Takata, Kuniaki; Kawakami, Hayato

    2016-01-01

    In recent years, the study of glycans is progressing remarkably by the development of glycan analysis systems using mass spectrometry, glycan profiling systems using lectin microarrays, and glycoprotein analysis by the isotope-coded glycosylation site-specific tagging method. With these methodologies, glycan structures and biological functions are being elucidated. In the study of glycan function as well as disease diagnosis, it is important to examine the localization of glycans in tissues and cells. Histochemical methods using lectin probes can localize glycans in the tissues and cells. This chapter describes a pre-embedding electron microscopic method for glycan localization in which tissue sections and cells are incubated with lectin prior to embedding in resin. PMID:27515086

  7. Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals

    NASA Astrophysics Data System (ADS)

    Amadon, B.; Lechermann, F.; Georges, A.; Jollet, F.; Wehling, T. O.; Lichtenstein, A. I.

    2008-05-01

    The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is able to treat both strongly correlated insulators and metals. Several interfaces between LDA and DMFT have been used, such as ( Nth order) linear muffin-tin orbitals or maximally localized Wannier functions. Such schemes are, however, either complex in use or additional simplifications are often performed (i.e., the atomic sphere approximation). We present an alternative implementation of LDA+DMFT , which keeps the precision of the Wannier implementation, but which is lighter. It relies on the projection of localized orbitals onto a restricted set of Kohn-Sham states to define the correlated subspace. The method is implemented within the projector augmented wave and within the mixed-basis pseudopotential frameworks. This opens the way to electronic structure calculations within LDA+DMFT for more complex structures with the precision of an all-electron method. We present an application to two correlated systems, namely, SrVO3 and β -NiS (a charge-transfer material), including ligand states in the basis set. The results are compared to calculations done with maximally localized Wannier functions, and the physical features appearing in the orbitally resolved spectral functions are discussed.

  8. An electron localization function study of the geometry of d(0) molecules of the period 4 metals Ca to Mn.

    PubMed

    Gillespie, Ronald J; Noury, Stéphane; Pilmé, Julien; Silvi, Bernard

    2004-05-17

    We have studied the geometry of the formally d(0) MX(n)() (X = F, H, CH(3) and O; n = 2-6) molecules of the period 4 metals from Ca to Mn by studying the topology of the electron localization function (ELF) in order to try to understand why many of these molecules have non-VSEPR geometries. The quantitative analysis of the core basin population shows that it is always larger than its conventional value (18) because, in the LCAO-MO scheme, the 3d basis functions centered on the metal noticeably contribute to the electron density within the core region associated with the M shell. Therefore, the density available to form the bonds is less than Z(M) - 18, the value adopted in electron counts. Under the influence of the ligands, these electrons cause the core to lose its spherical symmetry by the formation of opposite-spin pair localization basins, which in turn influence the geometry of the ligands if the interaction of the ligands with the core is sufficiently strong. All of the ligands considered in this study, except F, interact with the core sufficiently strongly to give non-VSEPR geometries, which we have rationalized on the basis of the ELF topology. PMID:15132634

  9. Electron kinetics inferred from observations of microwave bursts during edge localized modes in the mega-amp spherical tokamak.

    PubMed

    Freethy, S J; McClements, K G; Chapman, S C; Dendy, R O; Lai, W N; Pamela, S J P; Shevchenko, V F; Vann, R G L

    2015-03-27

    Recent measurements of microwave and x-ray emission during edge localized mode (ELM) activity in tokamak plasmas provide a fresh perspective on ELM physics. It is evident that electron kinetics, which are not incorporated in standard (fluid) models for the instability that drives ELMs, play a key role in the new observations. These effects should be included in future models for ELMs and the ELM cycle. The observed radiative effects paradoxically imply acceleration of electrons parallel to the magnetic field combined with rapid acquisition of perpendicular momentum. It is shown that this paradox can be resolved by the action of the anomalous Doppler instability which enables fast collective radiative relaxation, in the perpendicular direction, of electrons accelerated in the parallel direction by inductive electric fields generated by the initial ELM instability. PMID:25860751

  10. Development of a Method for Local Electron Temperature and Density Measurements in the Divertor of the JET Tokamak

    NASA Technical Reports Server (NTRS)

    Jupen, C.; Meigs, A.; Bhatia, A. K.; Brezinsek, S.; OMullane, M.

    2004-01-01

    Plasma volume recombination in the divertor, a process in which charged particles recombine to neutral atoms, contributes to plasma detachment and hence cooling at the divertor target region. Detachment has been observed at JET and other tokamaks and is known to occur at low electron temperatures (T(sub e)<1 eV) and at high electron density (n(sub e)>10(exp 20)/m(exp 3)). The ability to measure such low temperatures is therefore of interest for modelling the divertor. In present work we report development of a new spectroscopic technique for investigation of local electron density (n(sub e)) and temperature (T,) in the outer divertor at JET.

  11. Highly Charged Ions from Laser-Cluster Interactions: Local-Field-Enhanced Impact Ionization and Frustrated Electron-Ion Recombination

    SciTech Connect

    Fennel, Thomas; Ramunno, Lora; Brabec, Thomas

    2007-12-07

    Our molecular dynamics analysis of Xe{sub 147-5083} clusters identifies two mechanisms that contribute to the yet unexplained observation of extremely highly charged ions in intense laser cluster experiments. First, electron impact ionization is enhanced by the local cluster electric field, increasing the highest charge states by up to 40%; a corresponding theoretical method is developed. Second, electron-ion recombination after the laser pulse is frustrated by acceleration electric fields typically used in ion detectors. This increases the highest charge states by up to 90%, as compared to the usual assumption of total recombination of all cluster-bound electrons. Both effects together augment the highest charge states by up to 120%, in reasonable agreement with experiments.

  12. Atomic accuracy models from 4.5 Å cryo-electron microscopy data with density-guided iterative local refinement

    PubMed Central

    Li, Xueming; Brunner, Matthias J.; Xu, Chunfu; Conticello, Vincent; Egelman, Edward; Marlovits, Thomas; Cheng, Yifan; Baker, David

    2015-01-01

    Direct electron detectors have made it possible to generate electron density maps at near atomic resolution using cryo-electron microscopy single particle reconstructions. Critical current questions include how best to build models into these maps, how high quality a map is required to generate an accurate model, and how to cross-validate models in a system independent way. We describe a modeling approach that integrates Monte Carlo optimization with local density guided moves, Rosetta all-atom refinement, and real space B-factor fitting, yielding accurate models from experimental maps for three different systems with resolutions 4.5 Å or higher. We characterize model accuracy as a function of data quality, and present a model validation statistic that correlates with model accuracy over the three test systems. PMID:25707030

  13. Electron distribution function behavior during localized transverse ion acceleration events in the topside auroral zone

    NASA Technical Reports Server (NTRS)

    Lynch, K. A.; Arnoldy, R. L.; Kintner, P. M.; Vago, J. L.

    1994-01-01

    The Topaz3 auroral sounding rocket made the following observations concerning the transfer of precipitating auroral electron energy to transverse ion acceleration in the topside auroral zone. During the course of the flight, the precipitating electron beam was modified to varying degrees by interaction with VLF hiss, at times changing the beam into a field-aligned plateau. The electron distribution functions throughout the flight are classified according to the extent of this modification, and correspondences with ion acceleration events are sought. The hiss power during most of this rocket flight apparently exceeded the threshold for collapse into solitary structures. At the times of plateaued electron distributions, the collapse of these structures was limited by Landau damping through the ambient ions, resulting in a velocity-dependent acceleration of both protons and oxygen. This initial acceleration is sufficient to supply the number flux of upflowing ions observed at satellite altitudes. The bursty ion acceleration was anticorrelated, on 1-s or smaller timescales, with dispersive bursts of precipitating field-aligned electrons, although on longer timescales the bursty ions and the bursty electrons are correlated.

  14. Materials Data on PRu5C16(O5F)3 (SG:14) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-07-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  15. Materials Data on C4O5F6 (SG:14) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-07-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  16. Materials Data on B5F6 (SG:88) by Materials Project

    DOE Data Explorer

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  17. Materials Data on AsI5F6 (SG:15) by Materials Project

    DOE Data Explorer

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  18. Materials Data on K3Fe5F15 (SG:127) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-07-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  19. Materials Data on AsBr5F6 (SG:15) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  20. Materials Data on Nd2As6Xe5F46 (SG:12) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-07-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  1. Materials Data on Nd2Au5F21 (SG:92) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  2. Materials Data on Nd2Pb5F16 (SG:8) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-07-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  3. Materials Data on S4N5F (SG:2) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-07-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  4. Materials Data on La2Au5F21 (SG:92) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  5. Materials Data on Y2Au5F21 (SG:13) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  6. Materials Data on Y6O5F8 (SG:1) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-07-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  7. Materials Data on CaP2Xe5F22 (SG:33) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-07-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  8. Materials Data on CdP2Xe5F22 (SG:33) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-07-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  9. Materials Data on Na3Sb5F18 (SG:14) by Materials Project

    SciTech Connect

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  10. Excess electron reactivity in amino acid aqueous solution revealed by ab initio molecular dynamics simulation: anion-centered localization and anion-relayed electron transfer dissociation.

    PubMed

    Wu, Xiuxiu; Gao, Liang; Liu, Jinxiang; Yang, Hongfang; Wang, Shoushan; Bu, Yuxiang

    2015-10-28

    Studies on the structure, states, and reactivity of excess electrons (EEs) in biological media are of great significance. Although there is information about EE interaction with desolvated biological molecules, solution effects are hardly explored. In this work, we present an ab initio molecular dynamics simulation study on the interaction and reactivity of an EE with glycine in solution. Our simulations reveal two striking results. Firstly, a pre-solvated EE partially localizes on the negatively charged -COO(-) group of the zwitterionic glycine and the remaining part delocalizes over solvent water molecules, forming an anion-centered quasi-localized structure, due to relative alignment of the lowest unoccupied molecular orbital energy levels of potential sites for EE residence in the aqueous solution. Secondly, after a period of anion-centered localization of an EE, the zwitterionic glycine is induced to spontaneously fragment through the cleavage of the N-Cα bond, losing ammonia (deamination), and leaving a ˙CH2-COO(-) anion radical, in good agreement with experimental observations. Introduction of the same groups (-COO(-) or -NH3(+)) in the side chain (taking lysine and aspartic acid as examples) can affect EE localization, with the fragmentation of the backbone part of these amino acids dependent on the properties of the side chain groups. These findings provide insights into EE interaction mechanisms with the backbone parts of amino acids and low energy EE induced fragmentation of amino acids and even peptides and proteins. PMID:26399512

  11. Measurement of local gain and electron density in an yttrium x-ray laser amplifier

    SciTech Connect

    Cauble, R.; Da Silva, L.B.; Barbee, T.Jr.; Celliers, P.; Decker, C.; London, R.A.; Moreno, J.C.; Trebes, J.E.; Wan, A.S.; Weber, F.

    1996-05-01

    X-ray lasers have measured average gains significantly less than calculated and a persistently low level of spatial coherence. We have used an X-ray laser both as an injected signal to a short X-ray laser amplifier and as an interferometer beam to measure two dimensional local gain and density profiles of the X-ray laser plasma with near-1- mm resolution. The measured local gain is in agreement with atomic models, but its gain is unexpectedly spatially inhomogeneous. This inhomogeneity explains the low level of spatial coherence observed and helps explain the disparity between observed and simulated gains.

  12. Characterization of the electronic structure of crystalline compounds through their localized Wannier functions

    NASA Astrophysics Data System (ADS)

    Zicovich-Wilson, Claudio M.; Bert, Alberto; Roetti, Carla; Dovesi, Roberto; Saunders, Victor R.

    2002-01-01

    The crystalline orbitals of seven oxygen containing compounds with increasing degree of covalent character (MgO, MnO, ZnO, Al2O3, SiO2, AlPO4, and CaSO4) are localized according to a Wannier-Boys mixed scheme recently implemented. The resulting Wannier functions are analyzed in terms of various indices (centroids positions, second-order central moment tensor, its eigenvalues and principal axes, Mulliken population analysis, and atomic localization indices). Systematic trends are observed along the series.

  13. Ion Streaming Instabilities in Pair Ion Plasma and Localized Structure with Non-Thermal Electrons

    NASA Astrophysics Data System (ADS)

    Nasir Khattak, M.; Mushtaq, A.; Qamar, A.

    2015-12-01

    Pair ion plasma with a fraction of non-thermal electrons is considered. We investigate the effects of the streaming motion of ions on linear and nonlinear properties of unmagnetized, collisionless plasma by using the fluid model. A dispersion relation is derived, and the growth rate of streaming instabilities with effect of streaming motion of ions and non-thermal electrons is calculated. A qausi-potential approach is adopted to study the characteristics of ion acoustic solitons. An energy integral equation involving Sagdeev potential is derived during this process. The presence of the streaming term in the energy integral equation affects the structure of the solitary waves significantly along with non-thermal electrons. Possible application of the work to the space and laboratory plasmas are highlighted.

  14. Localization of electrons in dome-shaped GeSi/Si islands

    SciTech Connect

    Yakimov, A. I.; Kirienko, V. V.; Bloshkin, A. A.; Armbrister, V. A.; Kuchinskaya, P. A.; Dvurechenskii, A. V.

    2015-01-19

    We report on intraband photocurrent spectroscopy of dome-shaped GeSi islands embedded in a Si matrix with n{sup +}-type bottom and top Si layers. An in-plane polarized photoresponse in the 85–160 meV energy region has been observed and ascribed to the optical excitation of electrons from states confined in the strained Si near the dome apexes to the continuum states of unstrained Si. The electron confinement is caused by a modification of the conduction band alignment induced by inhomogeneous tensile strain in Si around the buried GeSi quantum dots. Sensitivity of the device to the normal incidence radiation proves a zero-dimensional nature of confined electronic wave functions.

  15. Electron-energy-loss spectroscopy and X-ray absorption spectroscopy as complementary probes for complex f-electron metals: cerium and plutonium

    NASA Astrophysics Data System (ADS)

    Moore, K. T.; Wall, M. A.; Schwartz, A. J.; Chung, B. W.; Morton, S. A.; Tobin, J. G.; Lazar, S.; Tichelaar, F. D.; Zandbergen, H. W.; Söderlind, P.; van der Laan, G.

    2004-04-01

    In this paper, we demonstrate the power of electron-energy-loss spectroscopy (EELS) in a transmission electron microscope by investigating the electron structure of two f-electron metals: Ce and Pu. It is shown that EELS in a transmission electron microscope may be used to circumvent the difficulty of producing single-phase or single-crystal samples owing to its high spatial resolution, and that diffraction patterns and images can be acquired, providing unambiguous phase determination when acquiring spectra. EELS results are supported by synchrotron-radiation-based X-ray absorption, multielectron atomic spectral simulations, and local density approximation calculations based on density-functional theory with the generalized gradient approximation. For Ce, it is shown that changes in {111} stacking sequences can drive substantial modifications in the electronic structure of close-packed phases of Ce that have similar atomic volumes, contrary to previous assumptions in literature. For Pu, it is shown that Russell-Saunders (L-S) coupling fails for the 5f states and that either a j-j or an intermediate scheme must be used for the actinides because of the considerable spin-orbit interaction in the 5f states. We present a model showing how the 5f states behave along the light actinide series.

  16. New Electron Temperature Measurements During Local Helicity Injection and H-mode Plasmas at the Pegasus Toroidal Experiment

    NASA Astrophysics Data System (ADS)

    Schlossberg, D. J.; Bodner, G. M.; Fonck, R. J.; Reusch, J. A.; Winz, G. R.

    2015-11-01

    Extrapolation of non-solenoidal startup via local helicity injection (LHI) to larger devices depends critically on confinement during the injection process. To begin quantifying confinement regimes, the Thomson scattering diagnostic on the Pegasus ST was upgraded to include 12 radial positions and high temperature (0.1 electron distributions, with central Te = 150 eV. In the low-density LHI startup plasmas shot-to-shot averaging of data improves background measurements and increases signal-to-noise ratio. Initial core measurements during the drive phase of LHI suggest average Te of several hundred eV for plasmas with ne ~ 3x1018 m-3 and Ip ~ 0.15 MA. Experiments are underway to verify these unexpectedly high electron temperatures. If verified, these temperatures may reflect the dominance of high-energy electrons via fueling with LHI current streams with average energy ~1 keV. Further investigations will explore the dependence of the inferred electron distribution on fueling source, density, and electron injection potential. The upgraded Thomson scattering diagnostic will also be applied to Ohmic H-mode plasmas in Pegasus. Work supported by US DOE grant DE-FG02-96ER54375.

  17. Relativistic theory for localized electrostatic excitations in degenerate electron-ion plasmas.

    PubMed

    Mc Kerr, Michael; Haas, Fernando; Kourakis, Ioannis

    2014-09-01

    A self-consistent relativistic two-fluid model is proposed for electron-ion plasma dynamics. A one-dimensional geometry is adopted. Electrons are treated as a relativistically degenerate fluid, governed by an appropriate equation of state. The ion fluid is also allowed to be relativistic, but is cold, nondegenerate, and subject only to an electrostatic potential. Exact stationary-profile solutions are sought, at the ionic scale, via the Sagdeev pseudopotential method. The analysis provides the pulse existence region, in terms of characteristic relativistic parameters, associated with the (ultrahigh) particle density. PMID:25314552

  18. Importance of Time Scale and Local Environment in Electron-Driven Proton Transfer. The Anion of Acetoacetic Acid.

    PubMed

    Keolopile, Zibo G; Gutowski, Maciej; Buonaugurio, Angela; Collins, Evan; Zhang, Xinxing; Erb, Jeremy; Lectka, Thomas; Bowen, Kit H; Allan, Michael

    2015-11-18

    Anion photoelectron spectroscopy (PES) and electron energy-loss spectroscopy (EELS) probe different regions of the anionic potential energy surface. These complementary techniques provided information about anionic states of acetoacetic acid (AA). Electronic structure calculations facilitated the identification of the most stable tautomers and conformers for both neutral and anionic AA and determined their relative stabilities and excess electron binding energies. The most stable conformers of the neutral keto and enol tautomers differ by less than 1 kcal/mol in terms of electronic energies corrected for zero-point vibrations. Thermal effects favor these conformers of the keto tautomer, which do not support an intramolecular hydrogen bond between the keto and the carboxylic groups. The valence anion displays a distinct minimum which results from proton transfer from the carboxylic to the keto group; thus, we name it an ol structure. The minimum is characterized by a short intramolecular hydrogen bond, a significant electron vertical detachment energy of 2.38 eV, but a modest adiabatic electron affinity of 0.33 eV. The valence anion was identified in the anion PES experiments, and the measured electron vertical detachment energy of 2.30 eV is in good agreement with our computational prediction. We conclude that binding an excess electron in a π* valence orbital changes the localization of a proton in the fully relaxed structure of the AA(-) anion. The results of EELS experiments do not provide evidence for an ultrarapid proton transfer in the lowest π* resonance of AA(-), which would be capable of competing with electron autodetachment. This observation is consistent with our computational results, indicating that major gas-phase conformers and tautomers of neutral AA do not support the intramolecular hydrogen bond that would facilitate ultrarapid proton transfer and formation of the ol valence anion. This is confirmed by our vibrational EELS spectrum. Anions

  19. Self-generated Local Heating Induced Nanojoining for Room Temperature Pressureless Flexible Electronic Packaging

    PubMed Central

    Peng, Peng; Hu, Anming; Gerlich, Adrian P.; Liu, Yangai; Zhou, Y. Norman

    2015-01-01

    Metallic bonding at an interface is determined by the application of heat and/or pressure. The means by which these are applied are the most critical for joining nanoscale structures. The present study considers the feasibility of room-temperature pressureless joining of copper wires using water-based silver nanowire paste. A novel mechanism of self-generated local heating within the silver nanowire paste and copper substrate system promotes the joining of silver-to-silver and silver-to-copper without any external energy input. The localized heat energy was delivered in-situ to the interfaces to promote atomic diffusion and metallic bond formation with the bulk component temperature stays near room-temperature. This local heating effect has been detected experimentally and confirmed by calculation. The joints formed at room-temperature without pressure achieve a tensile strength of 5.7 MPa and exhibit ultra-low resistivity in the range of 101.3 nOhm·m. The good conductivity of the joint is attributed to the removal of organic compounds in the paste and metallic bonding of silver-to-copper and silver-to-silver. The water-based silver nanowire paste filler material is successfully applied to various flexible substrates for room temperature bonding. The use of chemically generated local heating may become a potential method for energy in-situ delivery at micro/nanoscale. PMID:25788019

  20. Electronic localization and bad-metallicity in pure and electron-doped troilite: A local-density-approximation plus dynamical-mean-field-theory study of FeS for lithium-ion batteries

    NASA Astrophysics Data System (ADS)

    Craco, L.; Faria, J. L. B.

    2016-02-01

    Iron sulfides are promising candidates for the next generation of rechargeable lithium-ion battery materials. Motivated thereby, we present a detailed study of correlation- and doping-induced electronic reconstruction in troilite. Based on local-density-approximation plus dynamical-mean-field-theory, we stress the importance of multi-orbital Coulomb interactions in concert with first-principles band structure calculations for a consistent understanding of intrinsic Mott-Hubbard insulating state in FeS. We explore the anomalous nature of electron doping-induced insulator-bad metal transition, showing that it is driven by orbital-selective dynamical spectral weight transfer. Our results are relevant for understanding charge dynamics upon electrochemical lithiation of iron monosulfides electrode materials for lithium-ion batteries.

  1. Performance of a local electron density trigger to select extensive air showers at sea level

    NASA Technical Reports Server (NTRS)

    Abbas, T.; Madani, J.; Ashton, F.

    1985-01-01

    Time coincident voltage pulses in the two closely space (1.6m) plastic scintillators were recorded. Most of the recorded events are expeted to be due to electrons in cosmic ray showers whose core fall at some distance from the detectors. This result is confirmed from a measurement of the frequency distribution of the recorded density ratios of the two scintillators.

  2. Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

    PubMed Central

    Putz, Mihai V.

    2009-01-01

    The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems. PMID:20087467

  3. Second Line of Defense Help Desk: Electronic Maintenance Reports - Local Maintenance Provider User Guide Rev. 1

    SciTech Connect

    Leigh, Richard J.

    2011-12-14

    The Electronic Maintenance Report forms present a uniform dataset for analysis of Sustainability metrics. These forms collect readily minable data while allowing the attachment of site-specific checklists or other supporting files for review by the Sustainability Manager and Program Management.

  4. Electron localization effects on the low-temperature high-field magnetoresistivity of three-dimensional amorphous superconductors

    SciTech Connect

    Samoilov, A.V.; Yeh, N.; Tsuei, C.C.

    1998-01-01

    The electrical resistivity {rho} of three-dimensional amorphous superconducting films a-Mo{sub 3}Si and a-Nb{sub 3}Ge is measured in magnetic fields {mu}{sub 0}H up to 30 T. At low temperatures and at magnetic fields above the upper critical field H{sub c2}, {rho} is temperature independent and decreases as a function of magnetic field. This field dependence is consistent with localization theory in the high-field limit [{mu}{sub 0}H{gt}{h_bar}/(4eL{sub {phi}}{sup 2}), where L{sub {phi}} is the phase-coherence length]. Above the superconducting transition temperature T{sub c}, the temperature dependence of the conductivity is consistent with inelastic scattering processes which are destructive to the phase coherence for electron localization, thereby allowing estimates for L{sub {phi}}(T). The Hall effect data on a-Mo{sub 3}Si, in conjunction with the resistivity data, allow the determination of the carrier concentration and mean free path. The upper critical field is comparable to (in a-Mo{sub 3}Si) and significantly larger than (in a-Nb{sub 3}Ge) the Clogston-Chandrasekhar paramagnetic limit. This phenomenon is discussed in the context of electron localization. {copyright} {ital 1998} {ital The American Physical Society}

  5. Localization of the Two-dimensional Electron Gas in LaAlO3/SrTiO3 Heterostructures

    NASA Astrophysics Data System (ADS)

    Hernandez, Tomas; Wung Bark, Chung; Eom, Chang-Beom; Rzchowski, Mark S.

    2012-02-01

    We use low temperature magnetotransport measurements to compare the quasi 2-dimensional electron gas (2DEG) at the LaAlO3/SrTiO3 interface in heterostructures grown on (LaAlO3)0.3-(Sr2AlTaO3)0.7 (LSAT) substrates to the 2DEG at the LaAlO3/single crystal SrTiO3 interface. All heterostructures were grown by pulsed laser deposition with in-situ reflection high-energy electron diffraction. For the samples on LSAT, we find that increasing the carrier concentration by growing at lower oxygen partial pressures changes the conductivity mechanism, from strongly localized transport at low carrier concentrations to metallic conductivity with indications of weak localization at higher concentrations. We interpret this as an increasing occupation of Ti 3d bands of layers near the interface, changing the spatial extent of the conduction region and its susceptibility to localization by disorder and point defects at the interface. On the other hand, the 2DEG of similarly grown LaAlO3 on single crystal SrTiO3 shows metallic behavior and low temperature measurements display Kohler scaling of the out-of-plane magnetoresistance, consistent with classical orbital transport.

  6. Metallic state of the free-electron gas within the self-interaction-corrected local-spin-density approximation

    NASA Astrophysics Data System (ADS)

    Pederson, Mark R.; Heaton, Richard A.; Harrison, Joseph G.

    1989-01-01

    The uniform-density electron gas is studied within the framework of the Wannier-function (WF) formulation of the self-interaction-corrected local-spin-density approximation (SIC-LSD). While the results of the present work follow rigorously from a variational formulation, they may also be qualitatively understood in terms of the local-bonding-site concept introduced by Mott in his theory of the metal-insulator transition. SIC-LSD admits metallic-state solutions at ordinary electron densities just as in traditional LSD theory. The result of introducing SIC to the metallic state is an overall downward shift of the LSD eigenvalues. This shift is largest for states near k=0 and vanishes for states near the Fermi energy ɛF. As such, the orbital energies at ɛF are found to be in exact agreement with both the exchange-only version of LSD and Hartree-Fock (HF). Beyond metallic-state solutions, this formulation of SIC-LSD also admits insulator solutions at very low electron densities and may thus have important application to the problem of Wigner crystallization.

  7. Electronic, structural and transport properties of (almost) rare-earth-like actinide hydrides

    SciTech Connect

    Ward, J.W.; Cort, B.; Goldstone, J.A.; Lawson, A.C.; Cox, L.E. ); Haire, R.G. )

    1990-01-01

    By the virtue of broad-band, hybridized 5f-electron behavior, the hydride systems for Pa and U exhibit unique properties and structures, the actinide metal atoms existing in different states. A sudden change at Np to more rare-earth-like behavior implies a major change in electronic structure. There are both many parallels but also enigmas for the Np + H and Pu + H systems. Electrical resistivities are large and complex with temperature. Low-temperature structural transitions as studied by neutron diffraction help elucidate some of these effects. Phonon spectra are quite rare-earth-like, and XPS data imply a metal atom with mostly d-screened core levels. Then it is at americium, where fully localized and corelike 5f electrons are found, that we look finally for true rare-earth-like behavior, which should include a large drop in electrical resistivity. 33 refs., 7 figs., 1 tab.

  8. Electron acceleration at localized wave structures in the solar corona (German Title: Elektronenbeschleunigung an lokalen Wellenstrukturen in der Sonnenkorona)

    NASA Astrophysics Data System (ADS)

    Miteva, Rositsa Stoycheva

    2007-07-01

    Our dynamic Sun manifests its activity by different phenomena: from the 11-year cyclic sunspot pattern to the unpredictable and violent explosions in the case of solar flares. During flares, a huge amount of the stored magnetic energy is suddenly released and a substantial part of this energy is carried by the energetic electrons, considered to be the source of the nonthermal radio and X-ray radiation. One of the most important and still open question in solar physics is how the electrons are accelerated up to high energies within (the observed in the radio emission) short time scales. Because the acceleration site is extremely small in spatial extent as well (compared to the solar radius), the electron acceleration is regarded as a local process. The search for localized wave structures in the solar corona that are able to accelerate electrons together with the theoretical and numerical description of the conditions and requirements for this process, is the aim of the dissertation. Two models of electron acceleration in the solar corona are proposed in the dissertation: I. Electron acceleration due to the solar jet interaction with the background coronal plasma (the jet--plasma interaction) A jet is formed when the newly reconnected and highly curved magnetic field lines are relaxed by shooting plasma away from the reconnection site. Such jets, as observed in soft X-rays with the Yohkoh satellite, are spatially and temporally associated with beams of nonthermal electrons (in terms of the so-called type III metric radio bursts) propagating through the corona. A model that attempts to give an explanation for such observational facts is developed here. Initially, the interaction of such jets with the background plasma leads to an (ion-acoustic) instability associated with growing of electrostatic fluctuations in time for certain range of the jet initial velocity. During this process, any test electron that happen to feel this electrostatic wave field is drawn to co

  9. Three-Dimensional Imaging of the Local Structure of Materials at Atomic Resolution by Electron Tomography

    NASA Astrophysics Data System (ADS)

    Zhu, Chun

    Electron tomography was originally developed in 1968, and has been primarily applied to determine the three-dimensional (3D) structure of biological systems. In the last decade, the application of electron tomography in materials science and nanoscience has revived due to the utilization of scanning transmission electron microscopy (STEM) in the high-angle annular dark-field (HAADF) mode, and a highest resolution of ˜1 nm3 has been achieved. However, improving the resolution from ˜1 nm 3 to the atomic level remains a challenging task, which requires new tomographic reconstruction algorithms, better projection alignment methods, state-of-the-art STEM instruments, and more accurate data-acquisition procedures. In this thesis, important progress has been made in all these four areas. First, a novel tomographic method, termed equally sloped tomography (EST), was developed and allows the 3D image reconstruction of tilt series with a limited number projections and a "missing wedge" (i.e. specimens cannot usually be tilted beyond +/-70°). Second, an alignment method which can be used to align the projections of a tilt series at atomic-level resolution was developed based on center of mass. Finally, by using a Titan 80-300 STEM instrument at the California NanoSystems Institute, UCLA, more accurate data acquisition procedures were developed and a number of tomographic tilt series of atomic resolution projections from different nanoparticles have been obtained. With all these combinations, the 3D structure of a 10 nm gold nanoparticle was determined at 2.4 A resolution, the highest resolution ever achieved in any general tomography method. More recently, this novel electron tomography method has been applied to observe nearly all the atoms in a Pt nanoparticle, and imaged for the first time the 3D core structure of edge and screw dislocations at atomic resolution. Furthermore, through numerical simulations the feasibility of determining the 3D atomic structure of

  10. Global and local health monitoring of civil structures using smart ferroelectric sensors and electronically steerable antennas

    NASA Astrophysics Data System (ADS)

    Varadan, Vijay K.; Varadan, Vasundara V.

    1994-09-01

    In this paper, the global and local health monitoring of civil structures using RF antennas and ferroelectric sensors is presented. The sensors are fabricated with interdigital transducers printed on a piezoelectric polymer or ceramic type film. They in turn are mounted onto an ultra thin Penn State's novel RF antenna. The wave form measurements may be monitored at a remote location via the antennas in the sensors and an outside antenna.

  11. Spectroscopy and dynamics of 5f states of Es{sup 3+} in LaF{sub 3}

    SciTech Connect

    Beitz, J.V.; Williams, C.W.; Liu, G.K.

    1997-11-01

    Using time- and wavelength-resolved laser-induced fluorescence methods, the 5f state spectroscopy and photodynamics of {sup 253}Es{sup 3+} in LaF{sub 3} have been investigated. Based on an effective operator Hamiltonian model and approximating the metal ion site symmetry as C{sub 2V}, a set of crystal field parameters has been obtained that fit the 56 assigned levels associated with the 7 states of Es{sup 3+} that were observed. The {sup 5}F{sub 5} emitting state of Es{sup 3+} exhibited a decay rate that approached the expected purely radiative decay of the state. This suggests that the shorter lifetime previously found for this state of Es{sup 3+} in LaCl{sub 3} arose from radiation damage induced by alpha decay of {sup 253}Es.

  12. Exciton Localization in Extended π-Electron Systems: Comparison of Linear and Cyclic Structures.

    PubMed

    Thiessen, Alexander; Würsch, Dominik; Jester, Stefan-S; Aggarwal, A Vikas; Idelson, Alissa; Bange, Sebastian; Vogelsang, Jan; Höger, Sigurd; Lupton, John M

    2015-07-30

    We employ five π-conjugated model materials of different molecular shape-oligomers and cyclic structures-to investigate the extent of exciton self-trapping and torsional motion of the molecular framework following optical excitation. Our studies combine steady state and transient fluorescence spectroscopy in the ensemble with measurements of polarization anisotropy on single molecules, supported by Monte Carlo simulations. The dimer exhibits a significant spectral red shift within ∼100 ps after photoexcitation which is attributed to torsional relaxation. This relaxation mechanism is inhibited in the structurally rigid macrocyclic analogue. However, both systems show a high degree of exciton localization but with very different consequences: while, in the macrocycle, the exciton localizes randomly on different parts of the ring, scrambling polarization memory, in the dimer, localization leads to a deterministic exciton position with luminescence characteristics of a dipole. Monte Carlo simulations allow us to quantify the structural difference between the emitting and absorbing units of the π-conjugated system in terms of disorder parameters. PMID:26035080

  13. Finite-temperature electron correlations in the framework of a dynamic local-field correction

    SciTech Connect

    Schweng, H.K.; Boehm, H.M. )

    1993-07-15

    The quantum-mechanical version of the Singwi-Tosi-Land-Sjoelander (STLS) approximation is applied to finite temperatures. This approximation has two main advantages. First, it includes a dynamic local-field correction and second, it gives positive values for the pair-distribution function in the short-range region at zero temperature. This is even valid for rather low densities. After a description of the numerical difficulties arising with the use of a dynamic approximation, the results for the static-structure factor and the pair-distribution function are discussed thoroughly. Detailed work is performed on the static part of the local-field correction, with special emphasis put on the investigation of its structure. A peak is found at a wave vector [ital q][approx]2.8 (in units of the Fermi wave vector) for small temperatures, which tends towards higher values of [ital q] with increasing temperature. This peak causes an attractive particle-hole interaction in a certain [ital q] region and thus gives rise to the appearance of a charge-density wave. A parametric description is given for the static local-field correction in order to simplify further applications. Furthermore, the exchange-and-correlation free energy is considered. The results are compared with the STLS results and with the modified convolution approach.

  14. IMPORTANCE OF FULL COULOMB INTERACTIONS FOR UNDERSTANDING THE ELECTRONIC STRUCTURE OF DELTA-Pu

    SciTech Connect

    Gorelov, E; Kolorenc, J; Wehling, T; Hafermann, H; Lichtenstein, A I; Shick, A B; Rubtsov, A N; Katsnelson, M I; Landa, A; McMahan, A K

    2010-04-01

    The solid-state properties of most elements are now well understood on the basis of quantum physics - with few exceptions, notably the element number 94, plutonium. Plutonium has six crystalline phases at ambient pressure, some of which are separated by unusual phase transitions with large discontinuities in volume, exhibit negative thermal expansion coefficients, or form exotic low-symmetry structures. The main challenge to explain these anomalous properties is that the characteristic ingredient of actinides, the 5f electronic states, are in the cross-over regime between the localized and delocalized (itinerant) behaviour in Pu. The early part of the actinide series with the 5f states being itinerant, i.e. part of the metallic bond, culminates with Pu; starting with Am (Z = 95), the 5f states are localized, nonbonding, and resemble the 4f states in lanthanides. Both itinerant and localized regimes are well covered by existing theories, but they cannot be simply interpolated due to the importance of dynamical electron-electron correlations. Here we present accurate quantum Monte Carlo calculations achieving previously inaccessible resolution. Obtained results demonstrate that interplay of the full Coulomb interaction vertex with spin-orbital coupling is crucial for understanding the experimentally observed spectral properties of plutonium near the Fermi level.

  15. A theory of local and global processes which affect solar wind electrons. I - The origin of typical 1 AU velocity distribution functions - Steady state theory

    NASA Technical Reports Server (NTRS)

    Scudder, J. D.; Olbert, S.

    1979-01-01

    A kinetic theory for the velocity distribution of solar wind electrons which illustrates the global and local properties of the solar wind expansion is proposed. By means of the Boltzmann equation with the Krook collision operator accounting for Coulomb collisions, it is found that Coulomb collisions determine the population and shape of the electron distribution function in both the thermal and suprathermal energy regimes. For suprathermal electrons, the cumulative effects of Coulomb interactions are shown to take place on the scale of the heliosphere itself, whereas the Coulomb interactions of thermal electrons occur on a local scale near the point of observation (1 AU). The bifurcation of the electron distribution between thermal and suprathermal electrons is localized to the deep solar corona (1 to 10 solar radii).

  16. Temporary electron localization and scattering in disordered single strands of DNA

    SciTech Connect

    Caron, Laurent; Sanche, Leon

    2006-06-15

    We present a theoretical study of the effect of structural and base sequence disorders on the transport properties of nonthermal electron scattering within and from single strands of DNA. The calculations are based on our recently developed formalism to treat multiple elastic scattering from simplified pseudomolecular DNA subunits. Structural disorder is shown to increase both the elastic scattering cross section and the attachment probability on the bases at low energy. Sequence disorder, however, has no significant effect.

  17. The relationship between diffuse auroral and plasma sheet electron distributions near local midnight

    SciTech Connect

    Schumaker, T.L. ); Gussenhoven, M.S. ); Hardy, D.A.; Carovillano, R.L.

    1989-08-01

    A study of the relationship between diffuse auroral and plasma sheet electron distributions in the energy range from 50 eV to 20 keV in the midnight region was conducted using data from the P78-1 and SCATHA satellites. From 1 1/2 years of data, 14 events were found where the polar-orbiting P78-1 satellite and the near-geosynchronous SCATHA satellite were approximately on the same magnetic field line simultaneously, with SCATHA in the plasma sheet and P78-1 in the diffuse auroral region. For all cases the spectra from the two satellites are in good quantitative agreement. For 13 of the 14 events the pitch angle distribution measured at P78-1 was isotropic for angles mapping into the loss cone at the SCATHA orbit. For one event the P78-1 electron flux decreased with pitch angle toward the field line direction. At SCATHA the distributions outside the loss cone were most commonly butterfly or pancake, although distributions peaked toward the field line were sometimes observed at energies below 1 keV. Electron distributions, as measured where there is isotropy within the loss cone but anisotropy outside the loss cone, are inconsistent with current theories for the scattering of cone for the distribution measured at SCATHA, the electron precipitation lifetimes were calculated for the 14 events. Because the distributions are anisotropic at pitch angles away from the loss cone, the calculated lifetimes significantly exceed the lifetimes in the limit when the flu is isotropic at all pitch angles. The computed precipitation lifetimes are found to be weakly dependent on magnetic activity. The average lifetimes exceed those for the case of isotropy at all pitch angles by a factor between 2 and 3 for {ital Kp}{le}2 and approximately 1.5 for {ital Kp}{gt}2. {copyright} American Geophysical Union 1989

  18. The Parallax of Pulsar 0950+08 and the Local Free Electron Density

    NASA Technical Reports Server (NTRS)

    Gwinn, C. R.; Taylor, J. H.; Weisberg, J. M.; Rawley, L. A.

    1984-01-01

    A parallax of 7.9 + or - 0.8 mas for PSR 0950+08, corresponding to a distance of 130 + or - 15 pc is reported. The measured pulse dispersion of this pulsar implies an average free electron density of 0.023 + or 0.002/cu cm along the line of sight. This parallax measurement is subject to systematic errors and questions of interpretation which are not yet fully explored.

  19. Photophysical properties of ESIPT inspired fluorescent 2-(2-hydroxyphenyl)-6-methylimidazo[4,5-f]isoindole-5,7(1H,6H)-dione and its derivative: Experimental and DFT based approach

    NASA Astrophysics Data System (ADS)

    Deshmukh, Mininath S.; Sekar, Nagaiyan

    2015-01-01

    The excited-state intramolecular proton transfer chromophores 2-(2-hydroxyphenyl)-6-methylimidazo[4,5-f]isoindole-5,7(1H,6H)-dione and 2-(4-(diethylamino)-2-hydroxyphenyl)-6-methylimidazo[4,5-f]isoindole-5,7(1H,6H)-dione are synthesized from 4,5-diamino-N-methylphthalimide. The photophysical behavior of the synthesized chromophores was studied using UV-visible and fluorescence spectroscopy in the polar and non-polar solvents. The synthesized o-hydroxyphenyl benzimidazole derivatives are fluorescent and very sensitive to the solvent polarity. These dyes are thermally stable up to 317 °C. Density Functional Theory computations have been used to understand the structural, molecular, electronic and photophysical properties of the chromophores. The experimental absorption and emission wavelengths are in good agreement with the computed vertical excitation and theoretical emission obtained by Density Functional Theory and Time Dependant Density Functional Theory.

  20. Enhanced epidermal dose caused by localized electron contamination from lead cutouts used in kilovoltage radiotherapy

    SciTech Connect

    Lye, J. E.; Butler, D. J.; Webb, D. V.

    2010-08-15

    Purpose: To investigate and quantify electron contamination from the lead cutouts used in kilovoltage x-ray radiotherapy. Methods: The lead cutouts were modeled with the Monte Carlo EGSnrc user codes DOSXYZnrc and DOSRZnrc for x-ray beams ranging from 50 to 300 kV{sub p}. The results from the model were confirmed with Gafchromic film measurements. The model and measurements investigated the dose distribution with and without gladwrap shielding under the lead, and dose distributions with round, square, and serrated edge cutouts. Results: Large dose enhancement near the edges of the lead was observed due to electron contamination. At the epidermal/dermal border, there is double the dose at the edge of the lead compared to the central dose due to electron contamination for a 150 kV{sub p} beam and three times the dose for a 300 kV{sub p} beam. gladwrap shielding effectively removes the contaminant dose enhancement using ten and four layers for 300 and 150 kV{sub p} beams, respectively. Conclusions: The contaminant dose enhancement is undesirable as it could cause unnecessary erythema and hyperpigmentation at the border of the treated and untreated skin and lead to a poorer cosmetic outcome. The contamination is easily removed by gladwrap shielding placed under or around the lead cutout.

  1. Dynamic localization of electronic excitation in photosynthetic complexes revealed with chiral two-dimensional spectroscopy

    NASA Astrophysics Data System (ADS)

    Fidler, Andrew F.; Singh, Ved P.; Long, Phillip D.; Dahlberg, Peter D.; Engel, Gregory S.

    2014-02-01

    Time-resolved ultrafast optical probes of chiral dynamics provide a new window allowing us to explore how interactions with such structured environments drive electronic dynamics. Incorporating optical activity into time-resolved spectroscopies has proven challenging because of the small signal and large achiral background. Here we demonstrate that two-dimensional electronic spectroscopy can be adapted to detect chiral signals and that these signals reveal how excitations delocalize and contract following excitation. We dynamically probe the evolution of chiral electronic structure in the light-harvesting complex 2 of purple bacteria following photoexcitation by creating a chiral two-dimensional mapping. The dynamics of the chiral two-dimensional signal directly reports on changes in the degree of delocalization of the excitonic states following photoexcitation. The mechanism of energy transfer in this system may enhance transfer probability because of the coherent coupling among chromophores while suppressing fluorescence that arises from populating delocalized states. This generally applicable spectroscopy will provide an incisive tool to probe ultrafast transient molecular fluctuations that are obscured in non-chiral experiments.

  2. Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston-Ruedenberg Localized Diabatization

    SciTech Connect

    Subotnik, Joseph E.; Vura-Weis, Josh; Sodt, Alex J.; Ratner, Mark A.

    2010-05-06

    We model the triplet-triplet energy-transfer experiments from the Closs group [Closs, G. L.; et al. J. Am. Chem. Soc. 1988, 110, 2652.] using a combination of Marcus theory and either Boys or Edmiston-Ruedenberg localized diabatization, and we show that relative and absolute rates of electronic excitation transfer may be computed successfully. For the case where both the donor and acceptor occupy equatorial positions on a rigid cyclohexane bridge, we find βcalc = 2.8 per C-C bond, compared with the experimental value βexp = 2.6. This work highlights the power of using localized diabatization methods as a tool for modeling nonequilibrium processes.

  3. Tissue and cellular localization of tannins in Tunisian dates (Phoenix dactylifera L.) by light and transmission electron microscopy.

    PubMed

    Hammouda, Hédi; Alvarado, Camille; Bouchet, Brigitte; Kalthoum-Chérif, Jamila; Trabelsi-Ayadi, Malika; Guyot, Sylvain

    2014-07-16

    A histological approach including light microscopy and transmission electron microscopy (TEM) was used to provide accurate information on the localization of condensed tannins in the edible tissues and in the stone of date fruits (Phoenix dactylifera L.). Light microscopy was carried out on fresh tissues after staining by 4-dimethylaminocinnamaldehyde (DMACA) for a specific detection of condensed tannins. Thus, whether under light microscopy or transmission electron microscopy (TEM), results showed that tannins are not located in the epidermis but more deeply in the mesocarp in the vacuole of very large cells. Regarding the stones, tannins are found in a specific cell layer located at 50 μm from the sclereid cells of the testa. PMID:24987926

  4. Electron acceleration at localized wave structures in the solar corona (German Title: Elektronenbeschleunigung an lokalen Wellenstrukturen in der Sonnenkorona)

    NASA Astrophysics Data System (ADS)

    Miteva, Rositsa Stoycheva

    2007-07-01

    Our dynamic Sun manifests its activity by different phenomena: from the 11-year cyclic sunspot pattern to the unpredictable and violent explosions in the case of solar flares. During flares, a huge amount of the stored magnetic energy is suddenly released and a substantial part of this energy is carried by the energetic electrons, considered to be the source of the nonthermal radio and X-ray radiation. One of the most important and still open question in solar physics is how the electrons are accelerated up to high energies within (the observed in the radio emission) short time scales. Because the acceleration site is extremely small in spatial extent as well (compared to the solar radius), the electron acceleration is regarded as a local process. The search for localized wave structures in the solar corona that are able to accelerate electrons together with the theoretical and numerical description of the conditions and requirements for this process, is the aim of the dissertation. Two models of electron acceleration in the solar corona are proposed in the dissertation: I. Electron acceleration due to the solar jet interaction with the background coronal plasma (the jet--plasma interaction) A jet is formed when the newly reconnected and highly curved magnetic field lines are relaxed by shooting plasma away from the reconnection site. Such jets, as observed in soft X-rays with the Yohkoh satellite, are spatially and temporally associated with beams of nonthermal electrons (in terms of the so-called type III metric radio bursts) propagating through the corona. A model that attempts to give an explanation for such observational facts is developed here. Initially, the interaction of such jets with the background plasma leads to an (ion-acoustic) instability associated with growing of electrostatic fluctuations in time for certain range of the jet initial velocity. During this process, any test electron that happen to feel this electrostatic wave field is drawn to co

  5. Toroidal mode number estimation of the edge-localized modes using the KSTAR 3-D electron cyclotron emission imaging system

    SciTech Connect

    Lee, J.; Yun, G. S. Lee, J. E.; Kim, M.; Choi, M. J.; Lee, W.; Park, H. K.; Domier, C. W.; Luhmann, N. C.; Sabbagh, S. A.; Park, Y. S.; Lee, S. G.; Bak, J. G.

    2014-06-15

    A new and more accurate technique is presented for determining the toroidal mode number n of edge-localized modes (ELMs) using two independent electron cyclotron emission imaging (ECEI) systems in the Korea Superconducting Tokamak Advanced Research (KSTAR) device. The technique involves the measurement of the poloidal spacing between adjacent ELM filaments, and of the pitch angle α{sub *} of filaments at the plasma outboard midplane. Equilibrium reconstruction verifies that α{sub *} is nearly constant and thus well-defined at the midplane edge. Estimates of n obtained using two ECEI systems agree well with n measured by the conventional technique employing an array of Mirnov coils.

  6. Largely defocused probe scanning transmission electron microscopy for imaging local modulation of strain field in a hetero interface

    SciTech Connect

    Kim, Suhyun Jung, Younheum; Kim, Joong Jung; Lee, Sunyoung; Lee, Haebum; Oshima, Yoshifumi

    2014-10-13

    We present an innovative method for characterizing the strain field in three dimensions in a hetero interface. Largely defocused probe scanning transmission electron microscopy (LDP-STEM) was employed for imaging the inhomogeneous strain field in a germanium (Ge) layer deposited on a silicon (Si) substrate. In the LDP-STEM image, Ge-atomic columns that are relaxed or strained to the Si substrate in the Si/Ge hetero interface were observed to be distinguishable, allowing for the qualitative characterization of the coherency of the crystal growth. Our results revealed that the strain field is locally modulated along the in-plane direction in the Si/Ge hetero interface.

  7. Toroidal mode number estimation of the edge-localized modes using the KSTAR 3-D electron cyclotron emission imaging system.

    PubMed

    Lee, J; Yun, G S; Lee, J E; Kim, M; Choi, M J; Lee, W; Park, H K; Domier, C W; Luhmann, N C; Sabbagh, S A; Park, Y S; Lee, S G; Bak, J G

    2014-06-01

    A new and more accurate technique is presented for determining the toroidal mode number n of edge-localized modes (ELMs) using two independent electron cyclotron emission imaging (ECEI) systems in the Korea Superconducting Tokamak Advanced Research (KSTAR) device. The technique involves the measurement of the poloidal spacing between adjacent ELM filaments, and of the pitch angle α* of filaments at the plasma outboard midplane. Equilibrium reconstruction verifies that α* is nearly constant and thus well-defined at the midplane edge. Estimates of n obtained using two ECEI systems agree well with n measured by the conventional technique employing an array of Mirnov coils. PMID:24985817

  8. Reactive and internal contributions to the thermal conductivity of local thermodynamic equilibrium nitrogen plasma: The effect of electronically excited states

    NASA Astrophysics Data System (ADS)

    Bruno, D.; Colonna, G.; Laricchiuta, A.; Capitelli, M.

    2012-12-01

    Internal and reactive contributions to the thermal conductivity of a local thermodynamic equilibrium nitrogen plasma have been calculated using the Chapman-Enskog method. Low-lying (LL) electronically excited states (i.e., states with the same principal quantum number of the ground state) and high-lying (HL) ones (i.e., states with principal quantum number n > 2) have been considered. Several models have been developed, the most accurate being a model that treats the LL states as separate species while disregarding the presence of HL states, on account of their enormous transport cross sections.

  9. Reactive and internal contributions to the thermal conductivity of local thermodynamic equilibrium nitrogen plasma: The effect of electronically excited states

    SciTech Connect

    Bruno, D.; Colonna, G.; Laricchiuta, A.; Capitelli, M.

    2012-12-15

    Internal and reactive contributions to the thermal conductivity of a local thermodynamic equilibrium nitrogen plasma have been calculated using the Chapman-Enskog method. Low-lying (LL) electronically excited states (i.e., states with the same principal quantum number of the ground state) and high-lying (HL) ones (i.e., states with principal quantum number n> 2) have been considered. Several models have been developed, the most accurate being a model that treats the LL states as separate species while disregarding the presence of HL states, on account of their enormous transport cross sections.

  10. Evaluation of regulatory genetic variants in POU5F1 and risk of congenital heart disease in Han Chinese

    PubMed Central

    Lin, Yuan; Ding, Chenyue; Zhang, Kai; Ni, Bixian; Da, Min; Hu, Liang; Hu, Yuanli; Xu, Jing; Wang, Xiaowei; Chen, Yijiang; Mo, Xuming; Cui, Yugui; Shen, Hongbing; Sha, Jiahao; Liu, Jiayin; Hu, Zhibin

    2015-01-01

    OCT4 is a transcription factor of the POU family, which plays a key role in embryonic development and stem cell pluripotency. Previous studies have shown that Oct4 is required for cardiomyocyte differentiation in mice and its depletion could result in cardiac morphogenesis in embryo. However, whether the genetic variations in OCT4 coding gene, POU5F1, confer the predisposition to congenital heart disease (CHD) is unclear. This study sought to investigate the associations between low-frequency (defined here as having minor allele frequency (MAF) between 0.1%–5%) and rare (MAF below 0.1%) variants with potential function in POU5F1 and risk of CHD. We conducted association analysis in a two-stage case-control study with a total of 2,720 CHD cases and 3,331 controls in Chinese. The low-frequency variant rs3130933 was observed to be associated with a significantly increased risk of CHD [additive model: adjusted odds ratio (OR) = 2.15, adjusted P = 3.37 × 10−6]. Furthermore, luciferase activity assay showed that the variant A allele led to significantly lower expression levels as compared to the G allele. These findings indicate for the first time that low-frequency functional variant in POU5F1 may contribute to the risk of congenital heart malformations. PMID:26507003

  11. Evaluation of regulatory genetic variants in POU5F1 and risk of congenital heart disease in Han Chinese

    NASA Astrophysics Data System (ADS)

    Lin, Yuan; Ding, Chenyue; Zhang, Kai; Ni, Bixian; da, Min; Hu, Liang; Hu, Yuanli; Xu, Jing; Wang, Xiaowei; Chen, Yijiang; Mo, Xuming; Cui, Yugui; Shen, Hongbing; Sha, Jiahao; Liu, Jiayin; Hu, Zhibin

    2015-10-01

    OCT4 is a transcription factor of the POU family, which plays a key role in embryonic development and stem cell pluripotency. Previous studies have shown that Oct4 is required for cardiomyocyte differentiation in mice and its depletion could result in cardiac morphogenesis in embryo. However, whether the genetic variations in OCT4 coding gene, POU5F1, confer the predisposition to congenital heart disease (CHD) is unclear. This study sought to investigate the associations between low-frequency (defined here as having minor allele frequency (MAF) between 0.1%-5%) and rare (MAF below 0.1%) variants with potential function in POU5F1 and risk of CHD. We conducted association analysis in a two-stage case-control study with a total of 2,720 CHD cases and 3,331 controls in Chinese. The low-frequency variant rs3130933 was observed to be associated with a significantly increased risk of CHD [additive model: adjusted odds ratio (OR) = 2.15, adjusted P = 3.37 × 10-6]. Furthermore, luciferase activity assay showed that the variant A allele led to significantly lower expression levels as compared to the G allele. These findings indicate for the first time that low-frequency functional variant in POU5F1 may contribute to the risk of congenital heart malformations.

  12. Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations.

    PubMed

    Song, Xiaowei; Fagiani, Matias R; Gewinner, Sandy; Schöllkopf, Wieland; Asmis, Knut R; Bischoff, Florian A; Berger, Fabian; Sauer, Joachim

    2016-06-28

    We use cryogenic ion trap vibrational spectroscopy in combination with quantum chemical calculations to study the structure of mono- and dialuminum oxide anions. The infrared photodissociation spectra of D2-tagged AlO1-4 (-) and Al2O3-6 (-) are measured in the region from 400 to 1200 cm(-1). Structures are assigned based on a comparison to simulated harmonic and anharmonic IR spectra derived from electronic structure calculations. The monoaluminum anions contain an even number of electrons and exhibit an electronic closed-shell ground state. The Al2O3-6 (-) anions are oxygen-centered radicals. As a result of a delicate balance between localization and delocalization of the unpaired electron, only the BHLYP functional is able to qualitatively describe the observed IR spectra of all species with the exception of AlO3 (-). Terminal Al-O stretching modes are found between 1140 and 960 cm(-1). Superoxo and peroxo stretching modes are found at higher (1120-1010 cm(-1)) and lower energies (850-570 cm(-1)), respectively. Four modes in-between 910 and 530 cm(-1) represent the IR fingerprint of the common structural motif of dialuminum oxide anions, an asymmetric four-member Al-(O)2-Al ring. PMID:27369513

  13. Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Song, Xiaowei; Fagiani, Matias R.; Gewinner, Sandy; Schöllkopf, Wieland; Asmis, Knut R.; Bischoff, Florian A.; Berger, Fabian; Sauer, Joachim

    2016-06-01

    We use cryogenic ion trap vibrational spectroscopy in combination with quantum chemical calculations to study the structure of mono- and dialuminum oxide anions. The infrared photodissociation spectra of D2-tagged AlO1-4- and Al2O3-6- are measured in the region from 400 to 1200 cm-1. Structures are assigned based on a comparison to simulated harmonic and anharmonic IR spectra derived from electronic structure calculations. The monoaluminum anions contain an even number of electrons and exhibit an electronic closed-shell ground state. The Al2O3-6- anions are oxygen-centered radicals. As a result of a delicate balance between localization and delocalization of the unpaired electron, only the BHLYP functional is able to qualitatively describe the observed IR spectra of all species with the exception of AlO3-. Terminal Al-O stretching modes are found between 1140 and 960 cm-1. Superoxo and peroxo stretching modes are found at higher (1120-1010 cm-1) and lower energies (850-570 cm-1), respectively. Four modes in-between 910 and 530 cm-1 represent the IR fingerprint of the common structural motif of dialuminum oxide anions, an asymmetric four-member Al-(O)2-Al ring.

  14. Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

    NASA Astrophysics Data System (ADS)

    Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost

    2015-08-01

    Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a delicate structure that challenges experiment and simulation alike. The various intermolecular interactions that play an important role, such as repulsion, polarization, hydrogen bonding, and van der Waals interactions, are often difficult to reproduce faithfully in atomistic models. Here, electronic structure theories including all these interactions at equal footing, which requires the inclusion of non-local electron correlation, are used to describe structure and dynamics of bulk liquid water. Isobaric-isothermal (NpT) ensemble simulations based on the Random Phase Approximation (RPA) yield excellent density (0.994 g/ml) and fair radial distribution functions, while various other density functional approximations produce scattered results (0.8-1.2 g/ml). Molecular dynamics simulation in the microcanonical (NVE) ensemble based on Møller-Plesset perturbation theory (MP2) yields dynamical properties in the condensed phase, namely, the infrared spectrum and diffusion constant. At the MP2 and RPA levels of theory, ice is correctly predicted to float on water, resolving one of the anomalies as resulting from a delicate balance between van der Waals and hydrogen bonding interactions. For several properties, obtaining quantitative agreement with experiment requires correction for nuclear quantum effects (NQEs), highlighting their importance, for structure, dynamics, and electronic properties. A computed NQE shift of 0.6 eV for the band gap and absorption spectrum illustrates the latter. Giving access to both structure and dynamics of condensed phase systems, non-local electron correlation will increasingly be used to study systems where weak interactions are of paramount importance.

  15. Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.

    PubMed

    Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost

    2015-08-01

    Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a delicate structure that challenges experiment and simulation alike. The various intermolecular interactions that play an important role, such as repulsion, polarization, hydrogen bonding, and van der Waals interactions, are often difficult to reproduce faithfully in atomistic models. Here, electronic structure theories including all these interactions at equal footing, which requires the inclusion of non-local electron correlation, are used to describe structure and dynamics of bulk liquid water. Isobaric-isothermal (NpT) ensemble simulations based on the Random Phase Approximation (RPA) yield excellent density (0.994 g/ml) and fair radial distribution functions, while various other density functional approximations produce scattered results (0.8-1.2 g/ml). Molecular dynamics simulation in the microcanonical (NVE) ensemble based on Møller-Plesset perturbation theory (MP2) yields dynamical properties in the condensed phase, namely, the infrared spectrum and diffusion constant. At the MP2 and RPA levels of theory, ice is correctly predicted to float on water, resolving one of the anomalies as resulting from a delicate balance between van der Waals and hydrogen bonding interactions. For several properties, obtaining quantitative agreement with experiment requires correction for nuclear quantum effects (NQEs), highlighting their importance, for structure, dynamics, and electronic properties. A computed NQE shift of 0.6 eV for the band gap and absorption spectrum illustrates the latter. Giving access to both structure and dynamics of condensed phase systems, non-local electron correlation will increasingly be used to study systems where weak interactions are of paramount importance. PMID:26254660

  16. Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

    SciTech Connect

    Del Ben, Mauro Hutter, Jürg; VandeVondele, Joost

    2015-08-07

    Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a delicate structure that challenges experiment and simulation alike. The various intermolecular interactions that play an important role, such as repulsion, polarization, hydrogen bonding, and van der Waals interactions, are often difficult to reproduce faithfully in atomistic models. Here, electronic structure theories including all these interactions at equal footing, which requires the inclusion of non-local electron correlation, are used to describe structure and dynamics of bulk liquid water. Isobaric-isothermal (NpT) ensemble simulations based on the Random Phase Approximation (RPA) yield excellent density (0.994 g/ml) and fair radial distribution functions, while various other density functional approximations produce scattered results (0.8-1.2 g/ml). Molecular dynamics simulation in the microcanonical (NVE) ensemble based on Møller-Plesset perturbation theory (MP2) yields dynamical properties in the condensed phase, namely, the infrared spectrum and diffusion constant. At the MP2 and RPA levels of theory, ice is correctly predicted to float on water, resolving one of the anomalies as resulting from a delicate balance between van der Waals and hydrogen bonding interactions. For several properties, obtaining quantitative agreement with experiment requires correction for nuclear quantum effects (NQEs), highlighting their importance, for structure, dynamics, and electronic properties. A computed NQE shift of 0.6 eV for the band gap and absorption spectrum illustrates the latter. Giving access to both structure and dynamics of condensed phase systems, non-local electron correlation will increasingly be used to study systems where weak interactions are of paramount importance.

  17. TiO{sub 2} nanotube arrays for photocatalysis: Effects of crystallinity, local order, and electronic structure

    SciTech Connect

    Liu, Jing; Hosseinpour, Pegah M.; Lewis, Laura H.; Luo, Si; Heiman, Don; Menon, Latika; Arena, Dario A.

    2015-03-15

    To furnish insight into correlations of electronic and local structure and photoactivity, arrays of short and long TiO{sub 2} nanotubes were synthesized by electrochemical anodization of Ti foil, followed by thermal treatment in O{sub 2} (oxidizing), Ar (inert), and H{sub 2} (reducing) environments. The physical and electronic structures of these nanotubes were probed with x-ray diffraction, scanning electron microscopy, and synchrotron-based x-ray absorption spectroscopy, and correlated with their photocatalytic properties. The photocatalytic activity of the nanotubes was evaluated by monitoring the degradation of methyl orange under UV-VIS light irradiation. Results show that upon annealing at 350 °C all as-anodized amorphous TiO{sub 2} nanotube samples partially transform to the anatase structure, with variations in the degree of crystallinity and in the concentration of local defects near the nanotubes' surface (∼5 nm) depending on the annealing conditions. Degradation of methyl orange was not detectable for the as-anodized TiO{sub 2} nanotubes regardless of their length. However, the annealed long nanotubes demonstrated detectable catalytic activity, which was more significant with the H{sub 2}-annealed nanotubes than with the Ar- and O{sub 2}-annealed nanotube samples. This enhanced photocatalytic response of the H{sub 2}-annealed long nanotubes relative to the other samples is positively correlated with the presence of a larger concentration of lattice defects (such as Ti{sup 3+} and anticipated oxygen vacancies) and a slightly lower degree of crystallinity near the nanotube surface. These physical and electronic structural attributes impact the efficacy of visible light absorption; moreover, the increased concentration of surface defects is postulated to promote the generation of hydroxyl radicals and thus accelerate the photodegradation of the methyl orange. The information obtained from this study provides unique insight into the role of the near

  18. Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.

    PubMed

    Matta, Chérif F

    2014-06-15

    The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and hence are the ultimate source of all properties in the ground- and excited-states. The advantages of using molecular descriptors derived from these fundamental scalar fields, both accessible from theory and from experiment, in the formulation of quantitative structure-to-activity and structure-to-property relationships, collectively abbreviated as QSAR, are discussed. A few such descriptors encode for a wide variety of properties including, for example, electronic transition energies, pK(a)'s, rates of ester hydrolysis, NMR chemical shifts, DNA dimers binding energies, π-stacking energies, toxicological indices, cytotoxicities, hepatotoxicities, carcinogenicities, partial molar volumes, partition coefficients (log P), hydrogen bond donor capacities, enzyme-substrate complementarities, bioisosterism, and regularities in the genetic code. Electronic fingerprinting from the topological analysis of the electron density is shown to be comparable and possibly superior to Hammett constants and can be used in conjunction with traditional bulk and liposolubility descriptors to accurately predict biological activities. A new class of descriptors obtained from the quantum theory of atoms in molecules' (QTAIM) localization and delocalization indices and bond properties, cast in matrix format, is shown to quantify transferability and molecular similarity meaningfully. Properties such as "interacting quantum atoms (IQA)" energies which are expressible into an interaction matrix of two body terms (and diagonal one body "self" terms, as IQA energies) can be used in the same manner. The proposed QSAR-type studies based on similarity distances derived from such matrix representatives of molecular structure necessitate extensive investigation before their utility is unequivocally established. PMID:24777743

  19. Modeling Biophysical and Biological Properties From the Characteristics of the Molecular Electron Density, Electron Localization and Delocalization Matrices, and the Electrostatic Potential

    PubMed Central

    Matta*, Chérif F

    2014-01-01

    The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and hence are the ultimate source of all properties in the ground- and excited-states. The advantages of using molecular descriptors derived from these fundamental scalar fields, both accessible from theory and from experiment, in the formulation of quantitative structure-to-activity and structure-to-property relationships, collectively abbreviated as QSAR, are discussed. A few such descriptors encode for a wide variety of properties including, for example, electronic transition energies, pKa's, rates of ester hydrolysis, NMR chemical shifts, DNA dimers binding energies, π-stacking energies, toxicological indices, cytotoxicities, hepatotoxicities, carcinogenicities, partial molar volumes, partition coefficients (log P), hydrogen bond donor capacities, enzyme–substrate complementarities, bioisosterism, and regularities in the genetic code. Electronic fingerprinting from the topological analysis of the electron density is shown to be comparable and possibly superior to Hammett constants and can be used in conjunction with traditional bulk and liposolubility descriptors to accurately predict biological activities. A new class of descriptors obtained from the quantum theory of atoms in molecules' (QTAIM) localization and delocalization indices and bond properties, cast in matrix format, is shown to quantify transferability and molecular similarity meaningfully. Properties such as “interacting quantum atoms (IQA)” energies which are expressible into an interaction matrix of two body terms (and diagonal one body “self” terms, as IQA energies) can be used in the same manner. The proposed QSAR-type studies based on similarity distances derived from such matrix representatives of molecular structure necessitate extensive investigation before their utility is unequivocally established. © 2014 The Author and the Journal of Computational Chemistry Published

  20. Electron Localization in Molecular Fragmentation of H2 by Carrier-Envelope Phase Stabilized Laser Pulses

    NASA Astrophysics Data System (ADS)

    Kremer, Manuel; Fischer, Bettina; Feuerstein, Bernold; de Jesus, Vitor L. B.; Sharma, Vandana; Hofrichter, Christian; Rudenko, Artem; Thumm, Uwe; Schröter, Claus Dieter; Moshammer, Robert; Ullrich, Joachim

    2009-11-01

    Fully differential data for H2 dissociation in ultrashort (6 fs, 760 nm), linearly polarized, intense (0.44PW/cm2) laser pulses with a stabilized carrier-envelope phase (CEP) were recorded with a reaction microscope. Depending on the CEP, the molecular orientation, and the kinetic energy release (KER), we find asymmetric proton emission at low KERs (0-3 eV), basically predicted by Roudnev and Esry, and much stronger than reported by Kling et al. Wave packet propagation calculations reproduce the salient features and discard, together with the observed KER-independent electron asymmetry, the first ionization step to be the reason for the asymmetric proton emission.

  1. Locally Refined Multigrid Solution of the All-Electron Kohn-Sham Equation.

    PubMed

    Cohen, Or; Kronik, Leeor; Brandt, Achi

    2013-11-12

    We present a fully numerical multigrid approach for solving the all-electron Kohn-Sham equation in molecules. The equation is represented on a hierarchy of Cartesian grids, from coarse ones that span the entire molecule to very fine ones that describe only a small volume around each atom. This approach is adaptable to any type of geometry. We demonstrate it for a variety of small molecules and obtain high accuracy agreement with results obtained previously for diatomic molecules using a prolate-spheroidal grid. We provide a detailed presentation of the numerical methodology and discuss possible extensions of this approach. PMID:26583393

  2. Measurement of Local Sodium Ion Levels near Micelle Surfaces with Fluorescent Photoinduced-Electron-Transfer Sensors.

    PubMed

    Uchiyama, Seiichi; Fukatsu, Eiko; McClean, Gareth D; de Silva, A Prasanna

    2016-01-11

    The Na(+) concentration near membranes controls our nerve signals aside from several other crucial bioprocesses. Fluorescent photoinduced electron transfer (PET) sensor molecules target Na(+) ions in nanospaces near micellar membranes with excellent selectivity against H(+). The Na(+) concentration near anionic micelles was found to be higher than that in bulk water by factors of up to 160. Sensor molecules that are not held tightly to the micelle surface only detected a Na(+) amplification factor of 8. These results were strengthened by the employment of control compounds whose PET processes are permanently "on" or "off". PMID:26503173

  3. Resolving local voltage variations in opto-electronic devices with Kelvin probe force microscopy

    NASA Astrophysics Data System (ADS)

    Tennyson, Elizabeth; Garrett, Joseph; Munday, Jeremy; Leite, Marina

    We employ illuminated Kelvin probe force microscopy (KPFM) to spatially resolve the open-circuit voltage (Voc) of optoelectronic devices with nanoscale spatial resolution, >5 orders of magnitude better than previous methods. In illuminated-KPFM, we measure the difference in work function between the sample surface and the probe, termed the contact potential difference (CPD). By grounding the bottom contact of the solar cell to the AFM probe, the difference between the illuminated and the dark signals is proportional to quasi-Fermi level splitting and, therefore, the Voc. We apply our scanning probe technique to a variety of solar cell materials, including polycrystalline CIGS, where we resolve local variations in Voc >150 mV. We use heterodyne-KPFM (where we map 1 μm2 in 16 seconds) to probe hybrid perovskites solar cells, and quantify in real-time the voltage changes upon material relaxation after illumination. This metrology yields new insights into the local electrical properties of solar cells, and can be expanded to any optoelectronic device.

  4. Photoemission electron microscopy of localized surface plasmons in silver nanostructures at telecommunication wavelengths

    SciTech Connect

    Mårsell, Erik; Larsen, Esben W.; Arnold, Cord L.; Xu, Hongxing; Mauritsson, Johan; Mikkelsen, Anders

    2015-02-28

    We image the field enhancement at Ag nanostructures using femtosecond laser pulses with a center wavelength of 1.55 μm. Imaging is based on non-linear photoemission observed in a photoemission electron microscope (PEEM). The images are directly compared to ultra violet PEEM and scanning electron microscopy (SEM) imaging of the same structures. Further, we have carried out atomic scale scanning tunneling microscopy on the same type of Ag nanostructures and on the Au substrate. Measuring the photoelectron spectrum from individual Ag particles shows a larger contribution from higher order photoemission processes above the work function threshold than would be predicted by a fully perturbative model, consistent with recent results using shorter wavelengths. Investigating a wide selection of both Ag nanoparticles and nanowires, field enhancement is observed from 30% of the Ag nanoparticles and from none of the nanowires. No laser-induced damage is observed of the nanostructures neither during the PEEM experiments nor in subsequent SEM analysis. By direct comparison of SEM and PEEM images of the same nanostructures, we can conclude that the field enhancement is independent of the average nanostructure size and shape. Instead, we propose that the variations in observed field enhancement could originate from the wedge interface between the substrate and particles electrically connected to the substrate.

  5. Terahertz probing of local electron states in Pb1-xSnxTe(In)

    NASA Astrophysics Data System (ADS)

    Chernichkin, Vladimir; Ryabova, Ludmila; Nicorici, Andrey; Danilov, Sergey; Khokhlov, Dmitry

    2014-03-01

    A new type of semiconductor local states is revealed in lead-tin telluride solid solutions doped with indium. The energy position of these states is not linked to any specific location in the semiconductor energy spectrum, but follows the quasiFermi level position, which may be tuned by photoexcitation. The binding energy of these states is less than 10 meV providing appearance of photoresponse at wavelengths exceeding 100 μm. This conclusion is based on the results of experiments that use illumination of the samples by 100 ns - long pulses of an optically pumped NH3 terahertz laser with the wavelengths of 90, 148 and 280 μm corresponding to the quanta energies of 13.8, 8.4 and 4.4 meV, respectively.

  6. Localization of LHCP II in the Golgi of synchronized Euglena cells by immuno-electron microscopy

    SciTech Connect

    Osafune, Tetsuaki ); Schiff, J.A. ); Hase, E. )

    1990-05-01

    We have previously localized LHCP II apoprotein in the Golgi thylakoids of Euglena gracilis (bacillaris Z strain) using specific antibody protein A-gold, during plastid development induction of LHCP II synthesis by increased light intensity. Using light/dark synchronized cells we now show that thylakoids are always immunoreactive. There is no reaction in the Golgi at 0 h. (beginning of light period), but immunoreaction appears in the Golgi soon thereafter, rises to a peak at 8 h. declines again to zero by 16 h. (2 h. into the dark period). The peak in immunoreaction in the Golgi immediately precedes the peak in {sup 14}C-labeling of cellular LHCP, supporting our suggestion that processing in the Golgi precedes deposition of LHCP II apoprotein in the thylakoids. Synchronized mutant Gr{sub 1} which lacks LHCP apoprotein fails to show immunoreaction in the Golgi or thylakoids at any stage.

  7. Observation of coexistence of itinerant electronic states and local moments in parents compound superconductor Sr4V2O6Fe2As2

    NASA Astrophysics Data System (ADS)

    Jang, Won-Jun; Choi, Seokhwan; Ok, Jong Mok; Choi, Hyun Woo; Lee, Hyun Jung; Jung, Jin Oh; Son, Dong Hyun; Suh, Hwan Soo; Kim, Jun Sung; Semertzidis, Yannis K.; Lee, Jhinhwan

    Using variable temperature scanning tunneling spectroscopy (STS) and quasi-particle interference (QPI) analysis, we studied coexistence of itinerant electronic states and local moments in Sr4V2O6Fe2As2. Temperature dependent STS measurements showed Fano resonances resulting from the hybridization between local moments (V) and itinerant electrons (Fe) below 100 K, and the formation of Fano lattice implying collective spin excitations between local moments of V atoms below 50 K. QPI analysis showed replica bands and kink features in Fe-itinerant band, implying the existence of Bosonic modes between Sr2VO3 layers and FeAs layers. Our results show the collective behaviors of itinerant electrons and local moments, and the possibility of local moments contributing to superconductivity.

  8. Nonlinear response of magnetic islands to localized electron cyclotron current injection

    SciTech Connect

    Borgogno, D.; Comisso, L.; Grasso, D.; Lazzaro, E.

    2014-06-15

    The magnetic island evolution under the action of a current generated externally by electron cyclotron wave beams is studied using a reduced resistive magnetohydrodynamics plasma model. The use of a two-dimensional reconnection model shows novel features of the actual nonlinear evolution as compared to the zero-dimensional model of the generalized Rutherford equation. When the radio frequency control is applied to a small magnetic island, the complete annihilation of the island width is followed by a spatial phase shift of the island, referred as “flip” instability. On the other hand, a current-drive injection in a large nonlinear island can be accompanied by the occurrence of a Kelvin-Helmholtz instability. These effects need to be taken into account in designing tearing mode control systems based on radio frequency current-drive.

  9. Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

    NASA Astrophysics Data System (ADS)

    Hahn, Torsten; Liebing, Simon; Kortus, Jens; Pederson, Mark

    The correction of the self-interaction error that is inherent to all standard density functional theory (DFT) calculations is an object of increasing interest. We present our results on the application of the recently developed Fermi-orbital based approach for the self-interaction correction (FO-SIC) to a set of different molecular systems. Our study covers systems ranging from simple diatomic to large organic molecules. Our focus lies on the direct estimation of the ionization potential from orbital eigenvalues and on the ordering of electronic levels in metal-organic molecules. Further, we show that the Fermi orbital positions in structurally similar molecules appear to be transferable. Support by DFG FOR1154 is greatly acknowledged.

  10. Electron Localization in Dissociating H_{2}^{+} by Retroaction of a Photoelectron onto Its Source.

    PubMed

    Waitz, M; Aslitürk, D; Wechselberger, N; Gill, H K; Rist, J; Wiegandt, F; Goihl, C; Kastirke, G; Weller, M; Bauer, T; Metz, D; Sturm, F P; Voigtsberger, J; Zeller, S; Trinter, F; Schiwietz, G; Weber, T; Williams, J B; Schöffler, M S; Schmidt, L Ph H; Jahnke, T; Dörner, R

    2016-01-29

    We investigate the dissociation of H_{2}^{+} into a proton and a H^{0} after single ionization with photons of an energy close to the threshold. We find that the p^{+} and the H^{0} do not emerge symmetrically in the case of the H_{2}^{+} dissociating along the 1sσ_{g} ground state. Instead, a preference for the ejection of the p^{+} in the direction of the escaping photoelectron can be observed. This symmetry breaking is strongest for very small electron energies. Our experiment is consistent with a recent prediction by Serov and Kheifets [Phys. Rev. A 89, 031402 (2014)]. In their model, which treats the photoelectron classically, the symmetry breaking is induced by the retroaction of the long-range Coulomb potential onto the dissociating H_{2}^{+}. PMID:26871325

  11. A theory of local and global processes which affect solar wind electrons. 1: The origin of typical 1 AU velocity distribution functions: Steady state theory

    NASA Technical Reports Server (NTRS)

    Scudder, J. D.

    1978-01-01

    A detailed first principle kinetic theory for electrons which is neither a classical fluid treatment nor an exospheric calculation is presented. This theory illustrates the global and local properties of the solar wind expansion that shape the observed features of the electron distribution function, such as its bifurcation, its skewness and the differential temperatures of the thermal and suprathermal subpopulations. Coulomb collisions are substantial mediators of the interplanetary electron velocity distribution function and they place a zone for a bifurcation of the electron distribution function deep in the corona. The local cause and effect precept which permeates the physics of denser media is modified for electrons in the solar wind. The local form of transport laws and equations of state which apply to collision dominated plasmas are replaced with global relations that explicitly depend on the relative position of the observer to the boundaries of the system.

  12. Electronic correlation and transport properties of nuclear fuel materials

    NASA Astrophysics Data System (ADS)

    Yin, Quan; Kutepov, Andrey; Haule, Kristjan; Kotliar, Gabriel; Savrasov, Sergey Y.; Pickett, Warren E.

    2011-11-01

    The electronic structures and transport properties of a series of actinide monocarbides, mononitrides, and dioxides are studied systematically using a combination of density-functional theory and dynamical mean-field theory. The studied materials present different electronic correlation strength and degree of localization of 5f electrons, where a metal-insulator boundary naturally lies within. In the spectral function of Mott-insulating uranium oxide, a resonance peak is observed in both theory and experiment and may be understood as a generalized Zhang-Rice state. We also investigate the interplay between electron-electron and electron-phonon interactions, both of which are responsible for the transport in the metallic compounds. Our findings allow us to gain insight in the roles played by different scattering mechanisms, and suggest how to improve their thermal conductivities.

  13. Electronic correlation and transport properties of nuclear fuel materials

    SciTech Connect

    Yin Quan; Kutepov, Andrey; Haule, Kristjan; Kotliar, Gabriel; Savrasov, Sergey Y.; Pickett, Warren E.

    2011-11-15

    The electronic structures and transport properties of a series of actinide monocarbides, mononitrides, and dioxides are studied systematically using a combination of density-functional theory and dynamical mean-field theory. The studied materials present different electronic correlation strength and degree of localization of 5f electrons, where a metal-insulator boundary naturally lies within. In the spectral function of Mott-insulating uranium oxide, a resonance peak is observed in both theory and experiment and may be understood as a generalized Zhang-Rice state. We also investigate the interplay between electron-electron and electron-phonon interactions, both of which are responsible for the transport in the metallic compounds. Our findings allow us to gain insight in the roles played by different scattering mechanisms, and suggest how to improve their thermal conductivities.

  14. Simulation of Multi-Spacecraft Observed Energetic Electron Injection By the Electromagnetic Field of a Transient, Localized Dipolarizing Flux Bundle

    NASA Astrophysics Data System (ADS)

    Gabrielse, C.; Angelopoulos, V.; Runov, A.; Turner, D. L.

    2014-12-01

    Energetic particle injections in the near-Earth plasma sheet are critical for supplying particles and energy to the radiation belts and ring current. Their origin, however, has been elusive due to the lack of equatorial, multi-point observations. After the launch of NASA's Time History of Events and Macroscale Interactions during Substorms (THEMIS) mission in 2007, intense electric fields and elevated energetic particle fluxes have been observed to accompany localized (1-4 RE wide) bursty bulk flows and to propagate from the mid-tail regions (at geocentric radial distances R > 25RE) towards Earth, up to and at times inside of geosynchronous orbit (GEO, R=6.6RE). Motivated by these observations, we model simultaneous multi-point observations of electron injections using guiding center approximation in prescribed but realistic electric and magnetic fields to better understand the nature of their acceleration. Modeling of electron injections assuming a localized, impulsive, dipolarizing flux bundle and its accompanying electric field transported from mid-tail to near-Earth at bursty flow speeds successfully reproduces the observations at multiple spacecraft. The impulsive, localized nature of the earthward-propagating electromagnetic pulse with attending vortical/tailward flow is what makes this model particularly effective in reproducing both the injection and the dispersed decrease in energy flux often observed simultaneously with the injection but at lower energies (~10-30 keV). The results suggest that particle acceleration and transport towards the inner magnetosphere can be thought of as a superposition of individual bursts of varying intensity and cadence depending on global geomagnetic activity levels.

  15. 26 CFR 5f.168(f)(8)-1 - Questions and answers concerning transitional rules and related matters regarding certain safe...

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... rules and related matters regarding certain safe harbor leases. 5f.168(f)(8)-1 Section 5f.168(f)(8)-1... Questions and answers concerning transitional rules and related matters regarding certain safe harbor leases... certain safe harbor leases under section 208(d) of the Tax Equity and Fiscal Responsibility Act of...

  16. 26 CFR 5f.168(f)(8)-1 - Questions and answers concerning transitional rules and related matters regarding certain safe...

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 26 Internal Revenue 14 2014-04-01 2013-04-01 true Questions and answers concerning transitional rules and related matters regarding certain safe harbor leases. 5f.168(f)(8)-1 Section 5f.168(f)(8)-1 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY (CONTINUED) INCOME TAX (CONTINUED) TEMPORARY INCOME TAX REGULATIONS UNDER...

  17. 26 CFR 5f.168(f)(8)-1 - Questions and answers concerning transitional rules and related matters regarding certain safe...

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 26 Internal Revenue 14 2011-04-01 2010-04-01 true Questions and answers concerning transitional rules and related matters regarding certain safe harbor leases. 5f.168(f)(8)-1 Section 5f.168(f)(8)-1 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY (CONTINUED) INCOME TAX (CONTINUED) TEMPORARY INCOME TAX REGULATIONS UNDER...

  18. 26 CFR 5f.168(f)(8)-1 - Questions and answers concerning transitional rules and related matters regarding certain safe...

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 26 Internal Revenue 14 2012-04-01 2012-04-01 false Questions and answers concerning transitional rules and related matters regarding certain safe harbor leases. 5f.168(f)(8)-1 Section 5f.168(f)(8)-1 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY (CONTINUED) INCOME TAX (CONTINUED) TEMPORARY INCOME TAX REGULATIONS UNDER...

  19. Localized magnetoplasmons in quantum dots: Scrutinizing the eligibility of FIR, Raman, and electron energy-loss spectroscopies

    NASA Astrophysics Data System (ADS)

    Kushwaha, M.

    We report on a one-component, quasi-zero dimensional, quantum plasma exposed to a parabolic potential and an applied magnetic field in the symmetric gauge. If the size of such a system as can be realized in the semiconducting quantum dots is on the order of the de-Broglie wavelength, the electronic and optical properties become highly tunable. Then the quantum size effects challenge the observation of many-particle phenomena such as the magneto-optical absorption, Raman intensity, and electron-energy-loss spectrum. An exact analytical solution of the problem leads us to infer that these many-particle phenomena are, in fact, dictated by the generalized Kohn's theorem in the long-wavelength limit. Maneuvering the confinement and/or the magnetic field furnishes the resonance energy capable of being explored with the FIR, Raman, or electron-energy-loss spectroscopy. This implies that either of these probes should be competent in observing the localized magnetoplasmons in the system. A deeper insight into the physics of quantum dots is paving the way for their implementation in such diverse fields as quantum computing and medical imaging1. 1. M.S. Kushwaha, Unpublished.

  20. Improved beta (local beta >1) and density in electron cyclotron resonance heating on the RT-1 magnetosphere plasma

    NASA Astrophysics Data System (ADS)

    Nishiura, M.; Yoshida, Z.; Saitoh, H.; Yano, Y.; Kawazura, Y.; Nogami, T.; Yamasaki, M.; Mushiake, T.; Kashyap, A.

    2015-05-01

    This study reports the recent progress in improved plasma parameters of the RT-1 device. Increased input power and the optimized polarization of electron cyclotron resonance heating (ECRH) with an 8.2 GHz klystron produce a significant increase in electron beta, which is evaluated by an equilibrium analysis of the Grad-Shafranov equation. The peak value of the local electron beta βe is found to exceed 1. In the high-beta and high-density regime, the density limit is observed for H, D and He plasmas. The line-averaged density is close to the cutoff density for 8.2 GHz ECRH. When the filling gas pressure is increased, the density limit still exists even in the low-beta region. This result indicates that the density limit is caused by the cutoff density rather than the beta limit. From the analysis of interferometer data, we found that inward diffusion causes a peaked density profile beyond the cutoff density.

  1. Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides

    NASA Astrophysics Data System (ADS)

    Najwa Anua, N.; Ahmed, R.; Shaari, A.; Saeed, M. A.; Haq, Bakhtiar Ul; Goumri-Said, Souraya

    2013-10-01

    Exchange correlation (XC) energy functionals play a vital role in the efficiency of density functional theory (DFT) calculations, more soundly in the calculation of fundamental electronic energy bandgap. In the present DFT study of III-arsenides, we investigate the implications of XC-energy functional and corresponding potential on the structural, electronic and optical properties of XAs (X = B, Al, Ga, In). Firstly we report and discuss the optimized structural lattice parameters and the band gap calculations performed within different non-local XC functionals as implemented in the DFT-packages: WIEN2k, CASTEP and SIESTA. These packages are representative of the available code in ab initio studies. We employed the LDA, GGA-PBE, GGA-WC and mBJ-LDA using WIEN2k. In CASTEP, we employed the hybrid functional, sX-LDA. Furthermore LDA, GGA-PBE and meta-GGA were employed using SIESTA code. Our results point to GGA-WC as a more appropriate approximation for the calculations of structural parameters. However our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice agreement with the experimental measurements in addition to other theoretical results.

  2. Multiphoton-generated localized electron plasma for membrane permeability modification in single cells

    NASA Astrophysics Data System (ADS)

    Merritt, T.; Leblanc, M.; McMillan, J.; Westwood, J.; Khodaparast, G. A.

    2014-03-01

    Successful incorporation of a specific macromolecule into a single cell would be ideal for characterizing trafficking dynamics through plasmodesmata or for studying intracellular localizations. Here, we demonstrate NIR femtosecond laser-mediated infiltration of a membrane impermeable dextran-conjugated dye into living cells of Arabidopsis thaliana seedling stems. Based on the reactions of fluorescing vacuoles of transgenic cells and artificial cell walls comprised of nanocellulose, laser intensity and exposure time were adjusted to avoid deleterious effects. Using these plant-tailored laser parameters, cells were injected with the fluorophores and long-term dye retention was observed, all while preserving vital cell functions. This method is ideal for studies concerning cell-to-cell interactions and potentially paves the way for introducing transgenes to specific cells. This work was supported by NSF award IOS-0843372 to JHW, with additional support from and U.S. Department of Agriculture Hatch Project no. 135997, and by the Institute of Critical Technology and Applied Sciences (ICTAS) at Virginia Tech.

  3. Localized Electronic Excitation Temperature Measurements in an Air Microwave Plasma Torch at Atmospheric Pressure

    NASA Astrophysics Data System (ADS)

    Green, K. M.; Flores, G. J., III; Woskov, P. P.; Hadidi, K.; Thomas, P.

    1999-10-01

    The Microwave Plasma Continuous Emissions Monitor, currently under development, uses atomic emission spectroscopy for trace metals pollution monitoring of stack exhaust. Operating at 2.45 GHz, the 1.5 kW magnetron sustains the plasma in a shorted WR-284 waveguide. Air flows through a 25.4 mm i.d. fused quartz tube traversing the waveguide. A pneumatic nebulizer introduces an iron nitrate solution into the axial gas flow. Radial profile measurements of atomic excitation temperature inside the waveguide have been obtained by Abel inversion of Fe I emission lines in the 367 nm to 377 nm range. An optical system with image magnification lenses and a fiber optic cable on a translation stage scans the radial intensity profile along 66 chords. Intensity and temperature profiles show peaked values on axis with a FWHM of 11 mm. An electronic excitation temperature of 6551 K ± 349 K is measured with an axial flow of 12 l/min and a swirl flow of 10 l/min.

  4. Localization-delocalization transition of electrons at the percolation threshold of semiconductor GaAs1–xNx alloys: The appearance of a mobility edge

    DOE PAGESBeta

    Alberi, K.; Fluegel, B.; Beaton, D. A.; Ptak, A. J.; Mascarenhas, A.

    2012-07-09

    Electrons in semiconductor alloys have generally been described in terms of Bloch states that evolve from constructive interference of electron waves scattering from perfectly periodic potentials, despite the loss of structural periodicity that occurs on alloying. Using the semiconductor alloy GaAs₁₋xNx as a prototype, we demonstrate a localized to delocalized transition of the electronic states at a percolation threshold, the emergence of a mobility edge, and the onset of an abrupt perturbation to the host GaAs electronic structure, shedding light on the evolution of electronic structure in these abnormal alloys.

  5. A STUDY OF THE ULTRASTRUCTURAL LOCALIZATION OF HAIR KERATIN SYNTHESIS UTILIZING ELECTRON MICROSCOPIC AUTORADIOGRAPHY IN A MAGNETIC FIELD

    PubMed Central

    Nakai, Takashi

    1964-01-01

    The sites of the incorporation of labeled cystine into keratinizing structures were studied in electron microscopic autoradiographs. The tracer used was cystine labeled with S35 emitting long-range ionizing particles. During exposure for 1 to 2 months, according to our method of electron microscopic autoradiography, emulsion-coated specimens were exposed to a static magnetic field which appeared to result in a marked increase in the number of reacted silver grains. In young Swiss mice receiving intraperitoneal injections at 1, 3, and 6 hours before biopsy, conventional autoradiography demonstrated that S35-cystine was intensely localized in the keratogenous zone of anagen hair follicles, and that the radioactivity there increased in intensity progressively with time while the radioactivity in the hair bulb always remained very low. Our observations with electron microscopic autoradiography in a magnetic field appeared to indicate that at 3 and 6 hours after injection the S35-cystine was directly and specifically incorporated into tonofibrils in the hair cortex and into amorphous keratin granules of the hair cuticle layer, possibly without any particular concentration of this substance in the other cellular components. There seemed to be an appreciable concentration of cystine in tonofibrils of the cuticle of the inner root sheath. However, trichohyalin granules in the hair medulla and inner root sheath failed to show any evidence of cystine concentration. The improved sensitivity of the electron microscopic autoradiography with S35-cystine appeared to be partly due to the application of a static magnetic field. However, the reason for this could not be explained theoretically. PMID:14154496

  6. On the local electronic and atomic structure of Ce1-xPrxO2-δ epitaxial films on Si

    NASA Astrophysics Data System (ADS)

    Niu, Gang; Schubert, Markus Andreas; d'Acapito, Francesco; Zoellner, Marvin Hartwig; Schroeder, Thomas; Boscherini, Federico

    2014-09-01

    The local electronic and atomic structure of (111)-oriented, single crystalline mixed Ce1-xPrxO2-δ (x = 0, 0.1 and 0.6) epitaxial thin films on silicon substrates have been investigated in view of engineering redox properties of complex oxide films. Non-destructive X-ray absorption near edge structure reveals that Pr shows only +3 valence and Ce shows only nominal +4 valence in mixed oxides. Extended x-ray absorption fine structure (EXAFS) studies were performed at K edges of Ce and Pr using a specially designed monochromator system for high energy measurements. They demonstrate that the fluorite lattice of ceria (CeO2) is almost not perturbed for x = 0.1 sample, while higher Pr concentration (x = 0.6) not only generates a higher disorder level (thus more disordered oxygen) but also causes a significant reduction of Ce-O interatomic distances. The valence states of the cations were also examined by techniques operating in highly reducing environments: scanning transmission electron microscopy-electron energy loss spectroscopy and X-ray photoemission spectroscopy; in these reducing environments, evidence for the presence of Ce3+ was clearly found for the higher Pr concentration. Thus, the introduction of Pr3+ into CeO2 strongly enhances the oxygen exchange properties of CeO2. This improved oxygen mobility properties of CeO2 are attributed to the lattice disorder induced by Pr mixing in the CeO2 fluorite lattice, as demonstrated by EXAFS measurements. Thus, a comprehensive picture of the modifications of the atomic and electronic structure of Ce1-xPrxO2-δ epitaxial films and their relation is obtained.

  7. The level of nitric oxide regulates lipocalin-2 expression under inflammatory condition in RINm5F beta-cells.

    PubMed

    Chang, Seo-Yoon; Kim, Dong-Bin; Ko, Seung-Hyun; Jang, Hyun-Jong; Jo, Yang-Hyeok; Kim, Myung-Jun

    2016-07-15

    We previously reported that proinflammatory cytokines (interleukin-1β and interferon-γ) induced the expression of lipocalin-2 (LCN-2) together with inducible nitric oxide synthase (iNOS) in RINm5F beta-cells. Therefore, we examined the effect of nitric oxide (NO) on LCN-2 expression in cytokines-treated RINm5F beta-cells. Additionally, we observed the effect of LCN-2 on cell viability. First, we found the existence of LCN-2 receptor and the internalization of exogenous recombinant LCN-2 peptide in RINm5F and INS-1 beta-cells. Next, the effects of NO on LCN-2 expression were evaluated. Aminoguanidine, an iNOS inhibitor and iNOS gene silencing significantly inhibited cytokines-induced LCN-2 expression while sodium nitroprusside (SNP), an NO donor potentiated it. Luciferase reporter assay showed that transcription factor NF-κB was not involved in LCN-2 expression. Both LCN-2 mRNA and protein stability assays were conducted. SNP did not affect LCN-2 mRNA stability, however, it significantly reduced LCN-2 protein degradation. The LCN-2 protein degradation was significantly attenuated by MG132, a proteasome inhibitor. Finally, the effect of LCN-2 on cell viability was evaluated. LCN-2 peptide treatment and LCN-2 overexpression significantly reduced cell viability. FACS analysis showed that LCN-2 induced the apoptosis of the cells. Collectively, NO level affects LCN-2 expression via regulation of LCN-2 protein stability under inflammatory condition and LCN-2 may reduce beta-cell viability by promoting apoptosis. PMID:27233602

  8. Magnetism, f-electron localization and superconductivity in 122-type heavy-fermion metals.

    PubMed

    Steglich, F; Arndt, J; Stockert, O; Friedemann, S; Brando, M; Klingner, C; Krellner, C; Geibel, C; Wirth, S; Kirchner, S; Si, Q

    2012-07-25

    Both CeCu2Si2 and YbRh2Si2 crystallize in the tetragonal ThCr2Si2 crystal structure. Recent neutron-scattering results on normal-state CeCu2Si2 reveal a slowing down of the quasielastic response which complies with the scaling expected for a quantum critical point (QCP) of itinerant, i.e., three-dimensional spin-density-wave (SDW), type. This interpretation is in full agreement with the non-Fermi-liquid behavior observed in transport and thermodynamic measurements. The momentum dependence of the magnetic excitation spectrum reveals two branches of an overdamped dispersive mode whose coupling to the heavy charge carriers is strongly retarded. These overdamped spin fluctuations are considered to be the driving force for superconductivity in CeCu2Si2 (Tc = 600 mK). The weak antiferromagnet YbRh2Si2 (TN = 70 mK) exhibits a magnetic-field-induced QCP at BN = 0.06 T (B⊥c). There is no indication of superconductivity down to T = 10 mK. The magnetic QCP appears to concur with a breakdown of the Kondo effect. Doping-induced variations of the average unit-cell volume result in a detachment of the magnetic and electronic instabilities. A comparison of the properties of these isostructural compounds suggests that 3D SDW QCPs are favorable for unconventional superconductivity. The question whether a Kondo-breakdown QCP may also give rise to superconductivity, however, remains to be clarified. PMID:22773300

  9. Magnetism, f-electron localization and superconductivity in 122-type heavy-fermion metals

    NASA Astrophysics Data System (ADS)

    Steglich, F.; Arndt, J.; Stockert, O.; Friedemann, S.; Brando, M.; Klingner, C.; Krellner, C.; Geibel, C.; Wirth, S.; Kirchner, S.; Si, Q.

    2012-07-01

    Both CeCu2Si2 and YbRh2Si2 crystallize in the tetragonal ThCr2Si2 crystal structure. Recent neutron-scattering results on normal-state CeCu2Si2 reveal a slowing down of the quasielastic response which complies with the scaling expected for a quantum critical point (QCP) of itinerant, i.e., three-dimensional spin-density-wave (SDW), type. This interpretation is in full agreement with the non-Fermi-liquid behavior observed in transport and thermodynamic measurements. The momentum dependence of the magnetic excitation spectrum reveals two branches of an overdamped dispersive mode whose coupling to the heavy charge carriers is strongly retarded. These overdamped spin fluctuations are considered to be the driving force for superconductivity in CeCu2Si2 (Tc = 600 mK). The weak antiferromagnet YbRh2Si2 (TN = 70 mK) exhibits a magnetic-field-induced QCP at BN = 0.06 T (B⊥c). There is no indication of superconductivity down to T = 10 mK. The magnetic QCP appears to concur with a breakdown of the Kondo effect. Doping-induced variations of the average unit-cell volume result in a detachment of the magnetic and electronic instabilities. A comparison of the properties of these isostructural compounds suggests that 3D SDW QCPs are favorable for unconventional superconductivity. The question whether a Kondo-breakdown QCP may also give rise to superconductivity, however, remains to be clarified.

  10. Localization of Magnetized Electrons in Current Filaments as a Fundamental Cause of Coulomb Explosion

    SciTech Connect

    Gordeev, A.V.; Losseva, T.V.

    2005-01-15

    Mechanisms for generating current filaments in a dense plasma under the action of focused laser pulses and in a Z-pinch configuration are discussed. The main properties of current filaments with a zero and nonzero electron vorticity {omega}{sub e} = B - (c/e){nabla} x p{sub e} that originate at magnetic fields in the range 4{pi}n{sub e} m{sub e} c{sup 2} << B{sup 2} << 4{pi}n{sub i} m{sub i} c{sup 2} are investigated under the conditions of Coulomb explosion at currents below the ion Alfven current. A study is made of the equilibrium configurations of nonquasineutral current filaments in a purely longitudinal (B{sub z}) and a purely azimuthal (B{sub {theta}}) magnetic field and also in a more general case of a helical magnetic field, having two components, under conditions such that the charge separation occurs on a spatial scale on the order of the magnetic Debye radius r{sub B} {approx_equal} |B |/(4{pi}en{sub e}). It is shown that strong electric fields generated in the current filaments are comparable in magnitude to the atomic field and are capable of accelerating ions to energies of several tens of megaelectronvolts. The ion dynamics in strong electric fields of the filaments is calculated numerically and is shown to lead to the formation of collisionless shock waves on time scales on the order of several inverse ion plasma frequencies {omega}{sup -1}{sub pi}. The possible formation of current filaments on different spatiotemporal scales is considered.

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

    SciTech Connect

    Bo, Maolin; Huang, Yongli; Zhang, Ting; Wang, Yan E-mail: ecqsun@ntu.edu.sg; Zhang, Xi; Li, Can; Sun, Chang Q. E-mail: ecqsun@ntu.edu.sg

    2014-04-14

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

  12. Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory.

    PubMed

    Krisiloff, David B; Krauter, Caroline M; Ricci, Francis J; Carter, Emily A

    2015-11-10

    To treat large molecules with accurate ab initio quantum chemistry, reduced scaling correlated wave function methods are now commonly employed. Optimization of these wave functions in practice requires some approximation of the two-electron integrals. Both Cholesky decomposition (CD) and density fitting (DF) are widely used approaches to approximate these integrals. Here, we compare CD and DF for use in local multireference singles and doubles configuration interaction (LMRSDCI). DF-LMRSDCI provides less accurate total energies than CD-LMRSDCI, but both methods are accurate for energy differences. However, DF-LMRSDCI is significantly less computationally expensive than CD-LMRSDCI on the molecules tested, suggesting that DF-LMRSDCI is an efficient, often sufficiently accurate alternative to our previously reported CD-LMRSDCI method. PMID:26574318

  13. Examining Substrate-Induced Plasmon Mode Splitting and Localization in Truncated Silver Nanospheres with Electron Energy Loss Spectroscopy.

    PubMed

    Li, Guoliang; Cherqui, Charles; Wu, Yueying; Bigelow, Nicholas W; Simmons, Philip D; Rack, Philip D; Masiello, David J; Camden, Jon P

    2015-07-01

    Motivated by the need to study the size dependence of nanoparticle-substrate systems, we present a combined experimental and theoretical electron energy loss spectroscopy (EELS) study of the plasmonic spectrum of substrate-supported truncated silver nanospheres. This work spans the entire classical range of plasmonic behavior probing particles of 20-1000 nm in diameter, allowing us to map the evolution of localized surface plasmons into surface plasmon polaritons and study the size dependence of substrate-induced mode splitting. This work constitutes the first nanoscopic characterization and imaging of these effects in truncated nanospheres, setting the stage for the systematic study of plasmon-mediated energy transfer in nanoparticle-substrate systems. PMID:26266735

  14. Individual electron and hole localization in submonolayer InN quantum sheets embedded in GaN

    NASA Astrophysics Data System (ADS)

    Feix, F.; Flissikowski, T.; Chèze, C.; Calarco, R.; Grahn, H. T.; Brandt, O.

    2016-07-01

    We investigate sub-monolayer InN quantum sheets embedded in GaN(0001) by temperature-dependent photoluminescence spectroscopy under both continuous-wave and pulsed excitation. Both the peak energy and the linewidth of the emission band associated with the quantum sheets exhibit an anomalous dependence on temperature indicative of carrier localization. Photoluminescence transients reveal a power law decay at low temperatures reflecting that the recombining electrons and holes occupy spatially separate, individual potential minima reminiscent of conventional (In,Ga)N(0001) quantum wells exhibiting the characteristic disorder of a random alloy. At elevated temperatures, carrier delocalization sets in and is accompanied by a thermally activated quenching of the emission. We ascribe the strong nonradiative recombination to extended states in the GaN barriers and confirm our assumption by a simple rate-equation model.

  15. Local structural distortion and electronic modifications in PrNiO3 across the metal-insulator transition

    SciTech Connect

    Piamonteze, C.; Tolentino, H.C.N.; Ramos, A.Y.; Massa, N. E.; Alonso, J.A.; Martinez-Lope, M.J.; Casais, M.T.

    2003-01-24

    Local electronic and structural properties of PrNiO3 perovskite were studied by means of X-ray Absorption Spectroscopy at Ni K and L edges. The EXAFS results at Ni K edge show a structural transition from three different Ni-O bond-lengths at the insulating phase to two Ni-O bond-lengths above TMI. These results were interpreted as being due to a transition from a structure with two different Ni sites at the insulating phase to one distorted Ni site at the metallic phase. The Ni L edge spectra show a remarkable difference between the spectra measured at the insulating and metallic phases that indicates a decreasing degree of hybridization between Ni3d and O2p bands from the metallic to the insulating phase.

  16. Self-assembly of a 3d-5f trinuclear single-molecule magnet from a pentavalent uranyl complex.

    PubMed

    Chatelain, Lucile; Walsh, James P S; Pécaut, Jacques; Tuna, Floriana; Mazzanti, Marinella

    2014-12-01

    Mixed-metal uranium compounds are very attractive candidates in the design of single-molecule magnets (SMMs), but only one 3d-5f hetero-polymetallic SMM containing a uranium center is known. Herein, we report two trimeric heterodimetallic 3d-5f complexes self-assembled by cation-cation interactions between a uranyl(V) complex and a TPA-capped M(II)  complex (M=Mn (1), Cd (2); TPA=tris(2-pyridylmethyl)amine). The metal centers were strategically chosen to promote the formation of discrete molecules rather than extended chains. Compound 1, which contains an almost linear {MnOUOMn} core, exhibits SMM behavior with a relaxation barrier of 81±0.5 K-the highest reported for a mono-uranium system-arising from intramolecular Mn-U exchange interactions combined with the high Ising anisotropy of the uranyl(V) moiety. Compound 1 also exhibits an open magnetic hysteresis loop at temperatures less than 3 K, with a significant coercive field of 1.9 T at 1.8 K. PMID:25284018

  17. Gene expression of INPP5F as an independent prognostic marker in fludarabine-based therapy of chronic lymphocytic leukemia

    PubMed Central

    Palermo, G; Maisel, D; Barrett, M; Smith, H; Duchateau-Nguyen, G; Nguyen, T; Yeh, R-F; Dufour, A; Robak, T; Dornan, D; Weisser, M

    2015-01-01

    Chronic lymphocytic leukemia (CLL) is a heterogeneous disease. Various disease-related and patient-related factors have been shown to influence the course of the disease. The aim of this study was to identify novel biomarkers of significant clinical relevance. Pretreatment CD19-separated lymphocytes (n=237; discovery set) and peripheral blood mononuclear cells (n=92; validation set) from the REACH trial, a randomized phase III trial in relapsed CLL comparing rituximab plus fludarabine plus cyclophosphamide with fludarabine plus cyclophosphamide alone, underwent gene expression profiling. By using Cox regression survival analysis on the discovery set, we identified inositol polyphosphate-5-phosphatase F (INPP5F) as a prognostic factor for progression-free survival (P<0.001; hazard ratio (HR), 1.63; 95% confidence interval (CI), 1.35–1.98) and overall survival (P<0.001; HR, 1.47; 95% CI, 1.18–1.84), regardless of adjusting for known prognostic factors. These findings were confirmed on the validation set, suggesting that INPP5F may serve as a novel, easy-to-assess future prognostic biomarker for fludarabine-based therapy in CLL. PMID:26430724

  18. Interplay of electron correlations and localization in disordered β-tantalum films: Evidence from dc transport and spectroscopic ellipsometry study

    SciTech Connect

    Kovaleva, N. N.; Chvostova, D.; Dejneka, A.; Bagdinov, A. V.; Petrova, M. G.; Demikhov, E. I.; Pudonin, F. A.

    2015-02-02

    We report the dc transport (5 K ≲ T ≲ 380 K) and spectroscopic ellipsometry (0.8 eV ≤ hν ≤ 8.5 eV, T ≃ 300 K) study of β-Ta films prepared by rf sputtering deposition as a function of their thickness in the range 2.5 nm ≲ d ≲ 200 nm. The dc transport of the β-Ta films with a thickness d ≳ 25 nm is characterized by negative temperature coefficient of resistivity (TCR) caused by localization effects peculiar of highly disordered metals. Their dielectric function spectra display non-metallic-like behavior due to the presence of the pronounced band at 2 eV. We found that with increasing TCR absolute value, specifying elevated degree disorder, the optical spectral weight (SW) of free charge carriers decreases. The associated SW is recovered in the range of Mott-Hubbard transitions, indicating the mechanism of localization enhancement by electronic correlations in disordered metals.

  19. Local Pathways in Coherent Electron Transport through Iron Porphyrin Complexes: A Challenge for First-Principles Transport Calculations

    SciTech Connect

    Herrmann, C.; Solomon, G.C.; Ratner, Mark A.

    2010-12-09

    We investigate the coherent electron transport properties of a selection of iron porphyrin complexes in their low-spin and high-spin states, binding the system to metallic electrodes with three different substitution patterns. We use a study of the local transmission through the complexes and their molecular orbitals to show the role of the various components of the molecular structure in mediating electron transport. While there are energies where the metal center and the axial ligands participate in transport, in the off-resonant energy range, these components simply form a scaffold, and the transport is dominated by transmission through the porphyrin macrocyle alone. This is still true when going from the low-spin to the high-spin state, except that now, an additional iron-centered MO contributes to transport in the formerly off-resonant region. It is found that while the choice of the exchange-correlation functional can strongly influence the quantitative results, our qualitative conclusions hold irrespective of the functional employed.

  20. A Novel Pre-Processing Technique for Original Feature Matrix of Electronic Nose Based on Supervised Locality Preserving Projections

    PubMed Central

    Jia, Pengfei; Huang, Tailai; Wang, Li; Duan, Shukai; Yan, Jia; Wang, Lidan

    2016-01-01

    An electronic nose (E-nose) consisting of 14 metal oxide gas sensors and one electronic chemical gas sensor has been constructed to identify four different classes of wound infection. However, the classification results of the E-nose are not ideal if the original feature matrix containing the maximum steady-state response value of sensors is processed by the classifier directly, so a novel pre-processing technique based on supervised locality preserving projections (SLPP) is proposed in this paper to process the original feature matrix before it is put into the classifier to improve the performance of the E-nose. SLPP is good at finding and keeping the nonlinear structure of data; furthermore, it can provide an explicit mapping expression which is unreachable by the traditional manifold learning methods. Additionally, some effective optimization methods are found by us to optimize the parameters of SLPP and the classifier. Experimental results prove that the classification accuracy of support vector machine (SVM combined with the data pre-processed by SLPP outperforms other considered methods. All results make it clear that SLPP has a better performance in processing the original feature matrix of the E-nose. PMID:27376295

  1. The Effect of Polarization on Local Electronic Structure in Ferroelectric Nano-Domains in BaTiO3

    NASA Astrophysics Data System (ADS)

    Morales, Erie; Perez, Carlos; Bonnell, Dawn; MSE Team

    Novel ferroelectric BaTiO3 applications ranging from sensors to nanogenerators require a detailed understanding of atomic interactions at surfaces. Single crystals provide a platform that allows the exploitation of surface physical and chemical properties that can be readily transferred to other ABO3 perovskites. The processes that result in the atomic and electronic structures of surfaces in tandem with polarization of domains are necessary steps towards understanding BaTiO3. Here we treat BaTiO3 surface using sputtering-annealing cycles that yield the (6x1) reconstruction. We demonstrate that it is possible to pole a thin BaTiO3 single crystal in ultra high vacuum using scanning tunneling microscopy (STM). We determine that we can prepare BaTiO3 using in-situ annealing that allows us to control the size of poled region to 40nm. We pole in constant-current mode in STM by applying a bias of less than 10 V between tip and sample for 100ms. STM and scanning tunneling spectroscopy characterization allow us to map topography and local density of states, respectively. For a given unique pulse, the poled domains show a fluctuating electronic occupation of conduction bands and shifting of valence band. We will also discuss the effect of polarization on molecular adsorption.

  2. Plasma core dynamics and sawteeth under localized and intense electron heating by ECRH at 140 GHz on FTU tokamak

    NASA Astrophysics Data System (ADS)

    Cirant, S.; Sozzi, C.; Gandini, F.; Nowak, S.; Granucci, G.; Bruschi, A.; Lazzaro, E.; Ramponi, G.; Airoldi, A.; Zanza, V.; ECRH Team; FTU Team

    2000-10-01

    Core plasma and sawtooth dynamics are governed in FTU tokamak by adjusting through beam steering the ECRH absorption layer at a power level P_ecrh≈ 1 MW > 2P_OH. Sawteeth stabilization is achieved if absorption is localized at r_inv <= r_abs <= 0.4a, in 400 kA discharges, q_a≈ 7. With P_ecrh/P_OH >= 2, stabilization is immediate if r_abs≈ r_inv, and it is delayed if absorption is moved outwards, consistently with resistive diffusion of current profile modifications. The critical shear approach, successfully used for modelling sawtooth crash repetition rate and, eventually, suppression in the case r_abs≈ r_inv, is now applied to a broader range of power deposition profile positions and widths. Because of high central density (n_e,0≈ 1.2 × 10^20 m-3), e-i coupling and central radiation losses hollow electron temperature profiles and low central shear discharges are sustained with off-axis ECRH. A radial scan of the absorption layer shows no evidence of electron thermal diffusion coefficient discontinuities.

  3. The contribution of Fermi gamma-ray pulsars to the local flux of cosmic-ray electrons and positrons

    SciTech Connect

    Gendelev, Leo; Profumo, Stefano; Dormody, Michael E-mail: profumo@scipp.ucsc.edu

    2010-02-01

    We analyze the contribution of gamma-ray pulsars from the first Fermi-Large Area Telescope (LAT) catalogue to the local flux of cosmic-ray electrons and positrons (e{sup +}e{sup −}). We present new distance estimates for all Fermi gamma-ray pulsars, based on the measured gamma-ray flux and pulse shape. We then estimate the contribution of gamma-ray pulsars to the local e{sup +}e{sup −} flux, in the context of a simple model for the pulsar e{sup +}e{sup −} emission. We find that 10 of the Fermi pulsars potentially contribute significantly to the measured e{sup +}e{sup −} flux in the energy range between 100 GeV and 1 TeV. Of the 10 pulsars, 2 are old EGRET gamma-ray pulsars, 2 pulsars were discovered with radio ephemerides, and 6 were discovered with the Fermi pulsar blind-search campaign. We argue that known radio pulsars fall in regions of parameter space where the e{sup +}e{sup −} contribution is predicted to be typically much smaller than from those regions where Fermi-LAT pulsars exist. However, comparing the Fermi gamma-ray flux sensitivity to the regions of pulsar parameter space where a significant e{sup +}e{sup −} contribution is predicted, we find that a few known radio pulsars that have not yet been detected by Fermi can also significantly contribute to the local e{sup +}e{sup −} flux if a) they are closer than 2 kpc, and if b) they have a characteristic age on the order of one mega-year.

  4. Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

    NASA Astrophysics Data System (ADS)

    Neese, Frank; Wennmohs, Frank; Hansen, Andreas

    2009-03-01

    Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have been popular in the 1970s and 1980s and have yielded excellent results for small molecules. Recently, interest in CEPA and CPF methods has been renewed. It has been shown that these methods lead to competitive thermochemical, kinetic, and structural predictions. They greatly surpass second order Møller-Plesset and popular density functional theory based approaches in accuracy and are intermediate in quality between CCSD and CCSD(T) in extended benchmark studies. In this work an efficient production level implementation of the closed shell CEPA and CPF methods is reported that can be applied to medium sized molecules in the range of 50-100 atoms and up to about 2000 basis functions. The internal space is spanned by localized internal orbitals. The external space is greatly compressed through the method of pair natural orbitals (PNOs) that was also introduced by the pioneers of the CEPA approaches. Our implementation also makes extended use of density fitting (or resolution of the identity) techniques in order to speed up the laborious integral transformations. The method is called local pair natural orbital CEPA (LPNO-CEPA) (LPNO-CPF). The implementation is centered around the concepts of electron pairs and matrix operations. Altogether three cutoff parameters are introduced that control the size of the significant pair list, the average number of PNOs per electron pair, and the number of contributing basis functions per PNO. With the conservatively chosen default values of these thresholds, the method recovers about 99.8% of the canonical correlation energy. This translates to absolute deviations from the canonical result of only a few kcal mol-1. Extended numerical test calculations demonstrate that LPNO-CEPA (LPNO-CPF) has essentially the same accuracy as parent CEPA (CPF) methods for thermochemistry, kinetics, weak interactions, and potential energy surfaces but is up to 500

  5. Understanding Local and Macroscopic Electron Mobilities in the Fullerene Network of Conjugated Polymer-based Solar Cells. Time-Resolved Microwave Conductivity and Theory

    SciTech Connect

    Aguirre, Jordan C.; Arntsen, Christopher D.; Hernandez, Samuel; Huber, Rachel; Nardes, Alexandre M.; Halim, Merissa; Kilbride, Daniel; Rubin, Yves; Tolbert, Sarah H.; Kopidakis, Nikos; Schwartz, Benjamin J.; Neuhauser, Daniel

    2013-09-23

    The efficiency of bulk heterojunction (BHJ) organic photovoltaics is sensitive to the morphology of the fullerene network that transports electrons through the device. This sensitivity makes it difficult to distinguish the contrasting roles of local electron mobility (how easily electrons can transfer between neighboring fullerene molecules) and macroscopic electron mobility (how well-connected is the fullerene network on device length scales) in solar cell performance. In this work, a combination of density functional theory (DFT) calculations, flash-photolysis time-resolved microwave conductivity (TRMC) experiments, and space-charge-limit current (SCLC) mobility estimates are used to examine the roles of local and macroscopic electron mobility in conjugated polymer/fullerene BHJ photovoltaics. The local mobility of different pentaaryl fullerene derivatives (so-called ‘shuttlecock’ molecules) is similar, so that differences in solar cell efficiency and SCLC mobilities result directly from the different propensities of these molecules to self-assemble on macroscopic length scales. These experiments and calculations also demonstrate that the local mobility of phenyl-C60 butyl methyl ester (PCBM) is an order of magnitude higher than that of other fullerene derivatives, explaining why PCBM has been the acceptor of choice for conjugated polymer BHJ devices even though it does not form an optimal macroscopic network. The DFT calculations indicate that PCBM's superior local mobility comes from the near-spherical nature of its molecular orbitals, which allow strong electronic coupling between adjacent molecules. In combination, DFT and TRMC techniques provide a tool for screening new fullerene derivatives for good local mobility when designing new molecules that can improve on the macroscopic electron mobility offered by PCBM.

  6. Involvement of 5f-orbitals in the bonding and reactivity of organoactinide compounds: thorium(IV) and uranium(IV) bis (hydrazonato) complexes

    SciTech Connect

    Cantat, Thibault; Graves, Christopher R; Morris, David E; Kiplinger, Jaqueline L

    2008-01-01

    Migratory insertion of diphenyldiazomethane into both metal-carbon bonds of the bis(alkyl) and bis(aryl) complexes (C5Me5)2AnR2 yields the first f-element bis(hydrazonato) complexes (C5Me5)2An[2-(N,N')-R-N-NCPh2]2 [An = Th, R = CH3 (18), PhCH2 (15), Ph (16); An = U, R = CH3 (17), PhCH2 (14)], which have been characterized by a combination of spectroscopy, electrochemistry, and X-ray crystallography. The two hydrazonato ligands adopt an 2-coordination mode leading to 20-electron (for Th) and 22-electron (for U) complexes that have no transition-metal analogues. In fact, reaction of (C5H5)2Zr(CH3)2 or (C5Me5)2Hf(CH3)2 with diphenyldiazomethane is limited to the formation of the corresponding mono(hydrazonato) complex (C5R5)2M[2-(N,N')-CH3-N-NCPh2](CH3) (M = Zr, R = H or M = Hf, R = CH3). The difference in the reactivities of the group 4 metal complexes and the actinides was used as a unique platform for investigating in depth the role of 5f orbitals on the reactivity and bonding in actinide organometallic complexes. The electronic structure of the (C5H5)2M[2-(N,N')-CH3-N-NCH2]2 (M = Zr, Th, U) model complexes was studied using density functional theory (DFT) calculations and compared to experimental structural, electrochemical, and spectroscopic results. Whereas transition-metal bis(cyclopentadienyl) complexes are known to stabilize three ligands in the metallocene girdle to form saturated (C5H5)2ML3 species, in a bis(hydrazonato) system, a fourth ligand is coordinated to the metal center to give (C5H5)2ML4. DFT calculations have shown that 5f orbitals in the actinide complexes play a crucial role in stabilizing this fourth ligand by stabilizing both the s and p electrons of the two 2-coordinated hydrazonato ligands. In contrast, the stabilization of the hydrazonato ligands was found to be significantly less effective for the putative bis(hydrazonato) zirconium(IV) complex, yielding a higher energy structure. However, the difference in the reactivities of the group 4

  7. Extended electron energy loss fine structure simulation of the local boron environment in sodium aluminoborosilicate glasses containing gadolinium

    SciTech Connect

    Qian, Morris; Li, Hong; Li, Liyu ); Strachan, Denis M. )

    2003-10-15

    Gadolinium can be dissolved in sodium-alumino-borosilicate glasses up to 47 wt% in a baseline borosilicate glass (mol%) 20 B2O3, 5 Al2O3, 60 SiO2,and 20 Na2O. Understanding of Gd dissolution in borosilicate melts is important in glass formulation optimization. Electron energy loss fine structure (ELFS) spectroscopy is chosen, which provides well resolved local atomic structure information for both amorphous and crystalline materials with high sensitivity to low Z elements such as Al, B, Na, O, and Si where the x-ray absorption fine structure (XAFS) technique faces experimental difficulty. In this study, we report our results of boron K-edge ELFS study. Two borosilicate glass samples with 30 and 47 mass% Gd2O3, B20Gd30 and B20Gd47were chosen for B K-edge ELFS study. EEL spectra were acquired on a Philips 430 TEM equipped with Gatan PEELS system 666 and EL/P 2.1 software with Custom function AcqLong. The ELFS data analysis was performed using UWELFS, UWXAFS and FEFF software. From our Gd solubility study, the local structure of Gd in the borate environment possibly resembles double chain structure found in crystalline Gd(BO2)3 as proposed by Chakraborty et al. The B/Gd ratio's in both glasses are smaller then 3, which means the excess Gd atoms in the Si-sites would be 17 and 60 mol% of the total Gd atoms, respectively according to the model, yet the local environment of borate sites saturated with Gd should be remained. To verity above hypothesis, the double chain structure model was applied to fit boron K-edge. The model was shown to well fit experimental boron K-edge EELS spectra for both glasses with some degree of distance distortion which is understandable in amorphous structure. Therefore, it is very likely that Gd stabilized in borate sites has a local structure resembling the double chain Gd(BO2)3 structure as proposed by our solubility study and literature.

  8. A triphenylamine-grafted imidazo[4,5-f][1,10]phenanthroline ruthenium(II) complex: acid-base and photoelectric properties.

    PubMed

    Fan, Su-Hua; Zhang, An-Guo; Ju, Chuan-Chuan; Gao, Li-Hua; Wang, Ke-Zhi

    2010-04-19

    A new heteroleptic ruthenium(II) complex of [Ru(Hipdpa)(Hdcbpy)(NCS)(2)](-).0.5H(+).0.5[N(C(4)H(9))(4)](+) Ru(Hipdpa) {where Hdcbpy = monodeprotonated 4,4'-dicarboxy-2,2'-bipyridine and Hipdpa = 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-diphenylaniline} was synthesized and characterized by elementary analysis, standard spectroscopy techniques, and cyclic voltammetry. The ground- and excited-state acid-base properties of Ru(Hipdpa) were studied by means of UV-vis absorption spectrophotometric and spectrofluorimetric titrations in 4:1(v/v) Britton-Robinson/dimethylformamide buffer solution. The four-step separate protonation/deprotonation processes were found in the ground states, and one of which taking place near the physiological pH range. The two observable excited-state protonation/deprotonation processes were found for the Ru(Hipdpa), constituting pH-induced "off-on-off" emission switches. The performance of the complexes as photosensitizers in nanocrystalline TiO(2)-based liquid solar cells containing an electrolyte solution (0.05 M I(2), 0.5 M LiI, and 0.5 M 4-tert-butylpyridine in 50% acetonitrile and 50% propylene carbonate) was investigated and found to achieve a much improved device performance (a short-circuit photocurrent density of 18.7 mA cm(-2), an open-circuit voltage of 630 mV, and an overall conversion efficiency of 6.85%) compared to a triphenylamine-free parent complex [Ru(Hpip)(Hdcbpy)(NCS)(2)](-).[N(C(4)H(9))(4)](+)-based device {Hpip = 2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline} and a comparable performance to that of cis-bis(isothiocyanato)bis(2,2'-bipyridine-4,4'-dicarboxylic acid)ruthenium(II) (N3) under identical experimental conditions. A density functional theory calculation of the molecular structures and electronic properties of the complexes was also carried out in an effort to understand their effectiveness in TiO(2)-based solar cells. PMID:20337492

  9. Local variations of HER2 dimerization in breast cancer cells discovered by correlative fluorescence and liquid electron microscopy

    PubMed Central

    Peckys, Diana B.; Korf, Ulrike; de Jonge, Niels

    2015-01-01

    The formation of HER2 homodimers plays an important role in breast cancer aggressiveness and progression; however, little is known about its localization. We have studied the intra- and intercellular variation of HER2 at the single-molecule level in intact SKBR3 breast cancer cells. Whole cells were visualized in hydrated state with correlative fluorescence microscopy and environmental scanning electron microscopy (ESEM). The locations of individual HER2 receptors were detected using an anti-HER2 affibody in combination with a quantum dot (QD), a fluorescent nanoparticle. Fluorescence microscopy revealed considerable differences of HER2 membrane expression between individual cells and between different membrane regions of the same cell (that is, membrane ruffles and flat areas). Subsequent ESEM of the corresponding cellular regions provided images of individually labeled HER2 receptors. The high spatial resolution of 3 nm and the close proximity between the QD and the receptor allowed quantifying the stoichiometry of HER2 complexes, distinguishing between monomers, dimers, and higher-order clusters. Downstream data analysis based on calculating the pair correlation function from receptor positions showed that cellular regions exhibiting membrane ruffles contained a substantial fraction of HER2 in homodimeric state. Larger-order clusters were also present. Membrane areas with homogeneous membrane topography, on the contrary, displayed HER2 in random distribution. Second, HER2 homodimers appeared to be absent from a small subpopulation of cells exhibiting a flat membrane topography, possibly resting cells. Local differences in homodimer presence may point toward functional differences with possible relevance for studying metastasis and drug response. PMID:26601217

  10. Local variations of HER2 dimerization in breast cancer cells discovered by correlative fluorescence and liquid electron microscopy.

    PubMed

    Peckys, Diana B; Korf, Ulrike; de Jonge, Niels

    2015-07-01

    The formation of HER2 homodimers plays an important role in breast cancer aggressiveness and progression; however, little is known about its localization. We have studied the intra- and intercellular variation of HER2 at the single-molecule level in intact SKBR3 breast cancer cells. Whole cells were visualized in hydrated state with correlative fluorescence microscopy and environmental scanning electron microscopy (ESEM). The locations of individual HER2 receptors were detected using an anti-HER2 affibody in combination with a quantum dot (QD), a fluorescent nanoparticle. Fluorescence microscopy revealed considerable differences of HER2 membrane expression between individual cells and between different membrane regions of the same cell (that is, membrane ruffles and flat areas). Subsequent ESEM of the corresponding cellular regions provided images of individually labeled HER2 receptors. The high spatial resolution of 3 nm and the close proximity between the QD and the receptor allowed quantifying the stoichiometry of HER2 complexes, distinguishing between monomers, dimers, and higher-order clusters. Downstream data analysis based on calculating the pair correlation function from receptor positions showed that cellular regions exhibiting membrane ruffles contained a substantial fraction of HER2 in homodimeric state. Larger-order clusters were also present. Membrane areas with homogeneous membrane topography, on the contrary, displayed HER2 in random distribution. Second, HER2 homodimers appeared to be absent from a small subpopulation of cells exhibiting a flat membrane topography, possibly resting cells. Local differences in homodimer presence may point toward functional differences with possible relevance for studying metastasis and drug response. PMID:26601217

  11. Squelching of ETS2 transactivation by POU5F1 silences the human chorionic gonadotropin CGA subunit gene in human choriocarcinoma and embryonic stem cells.

    PubMed

    Gupta, Rangan; Ezashi, Toshihiko; Roberts, R Michael

    2012-05-01

    The subunit genes encoding human chorionic gonadotropin, CGA, and CGB, are up-regulated in human trophoblast. However, they are effectively silenced in choriocarcinoma cells by ectopically expressed POU domain class 5 transcription factor 1 (POU5F1). Here we show that POU5F1 represses activity of the CGA promoter through its interactions with ETS2, a transcription factor required for both placental development and human chorionic gonadotropin subunit gene expression, by forming a complex that precludes ETS2 from interacting with the CGA promoter. Mutation of a POU5F1 binding site proximal to the ETS2 binding site does not alter the ability of POU5F1 to act as a repressor but causes a drop in basal promoter activity due to overlap with the binding site for DLX3. DLX3 has only a modest ability to raise basal CGA promoter activity, but its coexpression with ETS2 can up-regulate it 100-fold or more. The two factors form a complex, and both must bind to the promoter for the combination to be transcriptionally effective, a synergy compromised by POU5F1. Similarly, in human embryonic stem cells, which express ETS2 but not CGA, ETS2 does not occupy its binding site on the CGA promoter but is found instead as a soluble complex with POU5F1. When human embryonic stem cells differentiate in response to bone morphogenetic protein-4 and concentrations of POU5F1 fall and hCG and DLX3 rise, ETS2 then occupies its binding site on the CGA promoter. Hence, a squelching mechanism underpins the transcriptional silencing of CGA by POU5F1 and could have general relevance to how pluripotency is maintained and how the trophoblast lineage emerges from pluripotent precursor cells. PMID:22446105

  12. Extended electron energy loss fine structure simulation of the local boron environment in sodium aluminoborosilicate glasses containing gadolinium

    SciTech Connect

    Qian, Morris; Li, Hong; Li, Liyu ); Strachan, Denis M. )

    2003-12-01

    Phase separation in sodium-aluminoborosilicate glasses was systematically studied as a function of Gd2O3 concentration with transmission electron microscopy (TEM), energy dispersive x-ray spectroscopy (EDS), and electron energy loss spectroscopy (EELS) methods. Gadolinium-induced phase separation in the three systems can be consistently explained by proposing that Gd cations partition to the borate-rich environments and subsequent agglomeration of the Gd-borate moieties, or short-range ordered structural groups, in the glass. Agglomeration of the Gd-borate rich environments is further discussed within the context of excess metal oxides,[Na2O]ex or[Al2O3]ex=|Na2O - Al2O3|, and excess B2O3,[B2O3]ex, available for incorporating Gd cations. Results showed that agglomeration of the Gd-borate rich environments occurred at a much lower Gd2O3 concentration in the glass without[Na2O]ex or[Al2O3]ex and at a significantly higher Gd2O3 concentration in the glass with either[Na2O]ex or[Al2O3]ex. Assuming 1BO4 : 1Gd : 2BO3 (based on literature-reported Gd-metaborate structure) as a local Gd-borate environment in glass, we introduced the saturation index of boron, SI[B]= Gd2O3/(1/3[B2O3]ex), to examine the glass susceptibility to Gd-induced phase separation for all three alkali-aluminoborosilicate systems. While our results have provided some insight to the glass structure, they also provide insight to the mechanism by which the metal oxide is dissolved into the melt. This appears to occur predominantly through boron complexation of the metal oxide.

  13. Control of Electron Excitation and Localization in the Dissociation of H{sub 2}{sup +} and Its Isotopes Using Two Sequential Ultrashort Laser Pulses

    SciTech Connect

    He Feng; Ruiz, Camilo; Becker, Andreas

    2007-08-24

    We study the control of dissociation of the hydrogen molecular ion and its isotopes exposed to two ultrashort laser pulses by solving the time-dependent Schroedinger equation. While the first ultraviolet pulse is used to excite the electron wave packet on the dissociative 2p{sigma}{sub u} state, a second time-delayed near-infrared pulse steers the electron between the nuclei. Our results show that by adjusting the time delay between the pulses and the carrier-envelope phase of the near-infrared pulse, a high degree of control over the electron localization on one of the dissociating nuclei can be achieved (in about 85% of all fragmentation events). The results demonstrate that current (sub-)femtosecond technology can provide a control over both electron excitation and localization in the fragmentation of molecules.

  14. Evolution of local electronic states from a metal to a correlated insulator in a NiS2-xSex solid solution

    NASA Astrophysics Data System (ADS)

    Iwaya, K.; Kohsaka, Y.; Satow, S.; Hanaguri, T.; Miyasaka, S.; Takagi, H.

    2004-10-01

    The evolution of local electronic states in NiS2-xSex pyrite as a bandwidth-controlled metal-insulator transition (MIT) approached from the metallic side is explored by scanning tunneling microscopy/spectroscopy (STM/STS). Atomically resolved images of Se/S zigzag chains are observed on top of the cubic (100) surface, and a narrowing of the quasiparticle band near the Fermi level is clearly identified in tunneling spectra. In marked contrast to MIT’s control by doping, the local electronic states are found to be spatially homogeneous even in the vicinity of the MIT.

  15. Electric-Field-Induced Polar Order and Localization of the Confined Electrons in LaAlO3/SrTiO3 Heterostructures

    NASA Astrophysics Data System (ADS)

    Rössle, M.; Kim, K. W.; Dubroka, A.; Marsik, P.; Wang, C. N.; Jany, R.; Richter, C.; Mannhart, J.; Schneider, C. W.; Frano, A.; Wochner, P.; Lu, Y.; Keimer, B.; Shukla, D. K.; Strempfer, J.; Bernhard, C.

    2013-03-01

    With ellipsometry, x-ray diffraction, and resistance measurements we investigated the electric-field effect on the confined electrons at the LaAlO3/SrTiO3 interface. We obtained evidence that the localization of the electrons at negative gate voltage is induced, or at least enhanced, by a polar phase transition in SrTiO3 which strongly reduces the lattice polarizability and the subsequent screening. In particular, we show that the charge localization and the polar order of SrTiO3 both develop below ˜50K and exhibit similar, unipolar hysteresis loops as a function of the gate voltage.

  16. Impulsive signals in the night ionosphere of Venus - Comparison of results obtained below the local electron gyro frequency with those above

    NASA Technical Reports Server (NTRS)

    Russell, C. T.; Von Dornum, M.; Scarf, F. L.

    1990-01-01

    Impulsive VLF signals at low altitudes in the night ionosphere of Venus occur both above and below the electron gyro frequency. The strength of the magnetic field has a very strong influence on the occurrence rates of these impulsive emissions at all frequencies. Above about one-quarter of the local electron gyro frequency the waves occur most frequently for strong magnetic fields and much less frequently for weak fields. However, below about one-quarter of the electron gyro frequency, the occurrence rate is much less sensitive to field strength. At all frequencies the occurrence rate depends little on the direction of the magnetic field. The occurrence rate is strongly dependent on local time especially above the electron gyro frequency. Here, the occurrence rate peaks sharply at 2100 LT. Below the local electron gyro frequency the occurrence rate also shows a maximum near 2100 LT but decreases much more slowly with increasing local time. The rate of occurrence of low frequency signals varies little with altitude but the occurrence of the higher frequency signals decreases rapidly. These properties are consistent with a broadband source of VLF waves in the Venus atmosphere such as would be provided by intracloud lightning.

  17. Orbital localization criterion as a complementary tool in the bonding analysis by means of electron localization function: study of the Si(n)(BH)(5-n)(2-) (n = 0-5) clusters.

    PubMed

    Oña, Ofelia B; Alcoba, Diego R; Torre, Alicia; Lain, Luis; Torres-Vega, Juan J; Tiznado, William

    2013-12-01

    A recently proposed molecular orbital localization procedure, based on the electron localization function (ELF) technique, has been used to describe chemical bonding in the cluster series Sin(BH)(5-n)(2-) (n = 0-5). The method combines the chemically intuitive information obtained from the traditional ELF analysis with the flexibility and generality of canonical molecular orbital theory. This procedure attempts to localize the molecular orbitals in regions that have the highest probability for finding a pair of electrons, providing a chemical bonding description according to the classical Lewis theory. The results confirm that conservation of the structures upon isoelectronic replacement of a B-H group by a Si atom, allowing evolution from B5H5(2-) to Si5(2-), is in total agreement with the preservation of the chemical bonding pattern. PMID:24229348

  18. Probing local and electronic structure in Warm Dense Matter: single pulse synchrotron x-ray absorption spectroscopy on shocked Fe

    PubMed Central

    Torchio, Raffaella; Occelli, Florent; Mathon, Olivier; Sollier, Arnaud; Lescoute, Emilien; Videau, Laurent; Vinci, Tommaso; Benuzzi-Mounaix, Alessandra; Headspith, Jon; Helsby, William; Bland, Simon; Eakins, Daniel; Chapman, David; Pascarelli, Sakura; Loubeyre, Paul

    2016-01-01

    Understanding Warm Dense Matter (WDM), the state of planetary interiors, is a new frontier in scientific research. There exists very little experimental data probing WDM states at the atomic level to test current models and those performed up to now are limited in quality. Here, we report a proof-of-principle experiment that makes microscopic investigations of materials under dynamic compression easily accessible to users and with data quality close to that achievable at ambient. Using a single 100 ps synchrotron x-ray pulse, we have measured, by K-edge absorption spectroscopy, ns-lived equilibrium states of WDM Fe. Structural and electronic changes in Fe are clearly observed for the first time at such extreme conditions. The amplitude of the EXAFS oscillations persists up to 500 GPa and 17000 K, suggesting an enduring local order. Moreover, a discrepancy exists with respect to theoretical calculations in the value of the energy shift of the absorption onset and so this comparison should help to refine the approximations used in models. PMID:27246145

  19. pH, redox potential and local biofilm potential microenvironments within Geobacter sulfurreducens biofilms and their roles in electron transfer.

    PubMed

    Babauta, Jerome T; Nguyen, Hung Duc; Harrington, Timothy D; Renslow, Ryan; Beyenal, Haluk

    2012-10-01

    The limitation of pH inside electrode-respiring biofilms is a well-known concept. However, little is known about how pH and redox potential are affected by increasing current inside biofilms respiring on electrodes. Quantifying the variations in pH and redox potential with increasing current is needed to determine how electron transfer is tied to proton transfer within the biofilm. In this research, we quantified pH and redox potential variations in electrode-respiring Geobacter sulfurreducens biofilms as a function of respiration rates, measured as current. We also characterized pH and redox potential at the counter electrode. We concluded that (1) pH continued to decrease in the biofilm through different growth phases, showing that the pH is not always a limiting factor in a biofilm and (2) decreasing pH and increasing redox potential at the biofilm electrode were associated only with the biofilm, demonstrating that G. sulfurreducens biofilms respire in a unique internal environment. Redox potential inside the biofilm was also compared to the local biofilm potential measured by a graphite microelectrode, where the tip of the microelectrode was allowed to acclimatize inside the biofilm. PMID:22549331

  20. Electron microscopic localization of receptors for aggregated beta 2-microglobulin on the surface of beta-hemolytic streptococci.

    PubMed Central

    Wagner, M; Wagner, B; Kronvall, G; Björck, L

    1983-01-01

    The presence and location of receptors for aggregated human beta 2-microglobulin (beta 2m) on the surface of group A, C, and G streptococci were studied by electron microscopic techniques. Ferritin-conjugated aggregates of human beta 2m were used in direct binding experiments. Ferritin-conjugated antibodies against beta 2m were employed in a two-step indirect binding assay where the streptococci were incubated with unlabeled beta 2m aggregates before the addition of antibodies. Similar results were obtained with these two methods. Among tested group C and G strains, some showed binding of beta 2m, whereas others were negative. In group A streptococci, beta 2m binding was localized to filamentous structures typical of M protein. In two M protein-negative group A strains, the reactivity was heterogeneous, revealing a majority of unlabeled, but also some heavily labeled streptococci. Morphologically, these beta 2m-binding bacteria exhibited M protein-like projections in contrast to the smooth surfaces of unlabeled cells. Images PMID:6352498

  1. Probing local and electronic structure in Warm Dense Matter: single pulse synchrotron x-ray absorption spectroscopy on shocked Fe

    NASA Astrophysics Data System (ADS)

    Torchio, Raffaella; Occelli, Florent; Mathon, Olivier; Sollier, Arnaud; Lescoute, Emilien; Videau, Laurent; Vinci, Tommaso; Benuzzi-Mounaix, Alessandra; Headspith, Jon; Helsby, William; Bland, Simon; Eakins, Daniel; Chapman, David; Pascarelli, Sakura; Loubeyre, Paul

    2016-06-01

    Understanding Warm Dense Matter (WDM), the state of planetary interiors, is a new frontier in scientific research. There exists very little experimental data probing WDM states at the atomic level to test current models and those performed up to now are limited in quality. Here, we report a proof-of-principle experiment that makes microscopic investigations of materials under dynamic compression easily accessible to users and with data quality close to that achievable at ambient. Using a single 100 ps synchrotron x-ray pulse, we have measured, by K-edge absorption spectroscopy, ns-lived equilibrium states of WDM Fe. Structural and electronic changes in Fe are clearly observed for the first time at such extreme conditions. The amplitude of the EXAFS oscillations persists up to 500 GPa and 17000 K, suggesting an enduring local order. Moreover, a discrepancy exists with respect to theoretical calculations in the value of the energy shift of the absorption onset and so this comparison should help to refine the approximations used in models.

  2. Probing local and electronic structure in Warm Dense Matter: single pulse synchrotron x-ray absorption spectroscopy on shocked Fe.

    PubMed

    Torchio, Raffaella; Occelli, Florent; Mathon, Olivier; Sollier, Arnaud; Lescoute, Emilien; Videau, Laurent; Vinci, Tommaso; Benuzzi-Mounaix, Alessandra; Headspith, Jon; Helsby, William; Bland, Simon; Eakins, Daniel; Chapman, David; Pascarelli, Sakura; Loubeyre, Paul

    2016-01-01

    Understanding Warm Dense Matter (WDM), the state of planetary interiors, is a new frontier in scientific research. There exists very little experimental data probing WDM states at the atomic level to test current models and those performed up to now are limited in quality. Here, we report a proof-of-principle experiment that makes microscopic investigations of materials under dynamic compression easily accessible to users and with data quality close to that achievable at ambient. Using a single 100 ps synchrotron x-ray pulse, we have measured, by K-edge absorption spectroscopy, ns-lived equilibrium states of WDM Fe. Structural and electronic changes in Fe are clearly observed for the first time at such extreme conditions. The amplitude of the EXAFS oscillations persists up to 500 GPa and 17000 K, suggesting an enduring local order. Moreover, a discrepancy exists with respect to theoretical calculations in the value of the energy shift of the absorption onset and so this comparison should help to refine the approximations used in models. PMID:27246145

  3. pH, Redox Potential and Local Biofilm Potential Microenvironments Within Geobacter sulfurreducens Biofilms and Their Roles in Electron Transfer

    PubMed Central

    Babauta, Jerome T.; Nguyen, Hung Duc; Harrington, Timothy D.; Renslow, Ryan; Beyenal, Haluk

    2012-01-01

    The limitation of pH inside electrode-respiring biofilms is a well-known concept. However, little is known about how pH and redox potential are affected by increasing current inside biofilms respiring on electrodes. Quantifying the variations in pH and redox potential with increasing current is needed to determine how electron transfer is tied to proton transfer within the biofilm. In this research, we quantified pH and redox potential variations in electrode-respiring Geobacter sulfurreducens biofilms as a function of respiration rates, measured as current. We also characterized pH and redox potential at the counter electrode. We concluded that (1) pH continued to decrease in the biofilm through different growth phases, showing that the pH is not always a limiting factor in a biofilm and (2) decreasing pH and increasing redox potential at the biofilm electrode were associated only with the biofilm, demonstrating that G. sulfurreducens biofilms respire in a unique internal environment. Redox potential inside the biofilm was also compared to the local biofilm potential measured by a graphite microelectrode, where the tip of the micro-electrode was allowed to acclimatize inside the biofilm. PMID:22549331

  4. Effect of isopropyl alcohol on the surface localization and recombination of conduction-band electrons in Degussa P25 TiO sub 2. A pulse-radiolysis time-resolved microwave conductivity study. [Accelerated electrons

    SciTech Connect

    Warman, J.M.; Hass, M.P. de ); Pichat, P. ); Serpone, N. Concordia Univ., Montreal, Quebec )

    1991-10-31

    Conduction-band electrons, formed by pulse radiolysis of Degussa P25 TiO{sub 2} particles, have been monitored by time-resolved microwave conductivity and found to undergo equilibrium localization and eventual recombination at the particle surface. In the presence of isopropyl alcohol recombination is retarded due to surface hole scavenging. The particle bulk can then be pumped with mobile electrons, which survive for seconds.

  5. Local electronic state in the half-metallic ferromagnet CrO2 investigated by site-selective 53Cr NMR measurements

    NASA Astrophysics Data System (ADS)

    Takeda, Hikaru; Shimizu, Yasuhiro; Kobayashi, Yoshiaki; Itoh, Masayuki; Jin-no, Takaaki; Isobe, Masahiko; Ueda, Yutaka; Yoshida, Sho; Muraoka, Yuji; Yokoya, Takayoshi

    2016-06-01

    We have made 53Cr NMR measurements on polycrystalline and single-crystalline film samples to study the local electronic state of a half-metallic ferromagnet CrO2 which has the rutile structure with one crystallographically equivalent Cr site. We observe two kinds of 53Cr NMR spectra in the ferromagnetic state of both the samples. An analysis on the hyperfine field shows the presence of two Cr sites with different orbital occupancies, suggesting that a local orbital order takes place with breaking the local symmetry in the rutile structure. This may be ascribed to the negative charge transfer between chromium and oxygen ions.

  6. Electronic transitions, crystal field effects and phonons in UO 2

    NASA Astrophysics Data System (ADS)

    Schoenes, J.

    1980-08-01

    An extensive optical study of the 5f magnetic semiconductor UO 2 is presented. The experimental data include near normal incidence reflectivity measurements from 0.0025 to 13 eV, absorption and Faraday rotation measurements as function of temperature and of magnetic fields up to 100 kOe and photoemission results. From the data in the fundamental absorption region an energy level scheme is derived. This level scheme differs markedly from an earlier model but it is quantitatively supported by a calculation using the thermochemical Haber-Born process and also by cluster calculations. The localized nature of the 5f electrons is demonstrated. The absorption edge at 2 eV shows an abrupt shift to lower energies at the first order phase transition of UO 2 to the antiferromagnetic state. This shift is shown to be larger than expected from the lattice contraction indicating a magnetic order induced contribution to the total red shift. Below the absorption edge, intra-5f transitions and multiphonon excitations are reported, showing striking order induced effects at and below TN = 30.8 K. New results are presented for ε st, ε opt, ω TO and ω LO which fulfill the Lyddane-Sachs-Teller relation.

  7. Expression analysis of Cdx2 and Pou5f1 in a marsupial, the stripe-faced dunnart, during early development.

    PubMed

    Familari, Mary; Au, Phil Chi Khang; de Iongh, Robb U; Cruz, Yolanda; Selwood, Lynne

    2016-02-01

    The first lineage allocation during mouse development forms the trophectoderm and inner cell mass, in which Cdx2 and Pou5f1 display reciprocal expression. Yet Cdx2 is not required for trophectoderm specification in other mammals, such as the human, cow, pig, or in two marsupials, the tammar and opossum. The role of Cdx2 and Pou5f1 in the first lineage allocation of Sminthopsis macroura, the stripe-faced dunnart, is unknown. In this study, expression of Cdx2 and Pou5f1 during oogenesis, development from cleavage to blastocyst stages, and in the allocation of the first three lineages was analyzed for this dunnart. Cdx2 mRNA was present in late antral-stage oocytes, but not present again until Day 5.5. Pou5f1 mRNA was present from primary follicles to zygotes, and then expression resumed starting at the early unilaminar blastocyst stage. All cleavage stages and the pluriblast and trophoblast cells co-expressed CDX2 and POU5F1 proteins, which persisted until early stages of hypoblast formation. Hypoblast cells also show co-localisation of POU5F1 and CDX2 once they were allocated, and this persisted during their division and migration. Our studies suggest that CDX2, and possibly POU5F1, are maternal proteins, and that the first lineage to differentiate is the trophoblast, which differentiates to trophectoderm after shell loss one day before implantation. In the stripe-faced dunnart, cleavage cells, as well as trophoblast and pluriblast cells, are polarized, suggesting the continued presence of CDX2 in both lineages until late blastocyst stages may play a role in the formation and maintenance of polarity. PMID:26613191

  8. Localization properties of electronic states in a polaron model of poly(dG)-poly(dC) and poly(dA)-poly(dT) DNA polymers.

    PubMed

    Yamada, H; Starikov, E B; Hennig, D; Archilla, J F R

    2005-06-01

    We numerically investigate localization properties of electronic states in a static model of poly(dG)-poly(dC) and poly(dA)-poly(dT) DNA polymers with realistic parameters obtained by quantum-chemical calculation. The randomness in the on-site energies caused by the electron-phonon coupling is completely correlated to the off-diagonal parts. In the single electron model, the effect of the hydrogen-bond stretchings, the twist angles between the base pairs and the finite system size effects on the energy dependence of the localization length and on the Lyapunov exponent are given. The localization length is reduced by the influence of the fluctuations in the hydrogen bond stretchings. It is also shown that the helical twist angle affects the localization length in the poly(dG)-poly(dC) DNA polymer more strongly than in the poly(dA)-poly(dT) one. Furthermore, we show resonance structures in the energy dependence of the localization length when the system size is relatively small. PMID:15906117

  9. Carrier localization and electronic phase separation in a doped spin-orbit-driven Mott phase in Sr₃(Ir(1-x)Ru(x))₂O₇.

    PubMed

    Dhital, Chetan; Hogan, Tom; Zhou, Wenwen; Chen, Xiang; Ren, Zhensong; Pokharel, Mani; Okada, Yoshinori; Heine, M; Tian, Wei; Yamani, Z; Opeil, C; Helton, J S; Lynn, J W; Wang, Ziqiang; Madhavan, Vidya; Wilson, Stephen D

    2014-01-01

    Interest in many strongly spin-orbit-coupled 5d-transition metal oxide insulators stems from mapping their electronic structures to a J(eff)=1/2 Mott phase. One of the hopes is to establish their Mott parent states and explore these systems' potential of realizing novel electronic states upon carrier doping. However, once doped, little is understood regarding the role of their reduced Coulomb interaction U relative to their strongly correlated 3d-electron cousins. Here we show that, upon hole-doping a candidate J(eff)=1/2 Mott insulator, carriers remain localized within a nanoscale phase-separated ground state. A percolative metal-insulator transition occurs with interplay between localized and itinerant regions, stabilizing an antiferromagnetic metallic phase beyond the critical region. Our results demonstrate a surprising parallel between doped 5d- and 3d-electron Mott systems and suggest either through the near-degeneracy of nearby electronic phases or direct carrier localization that U is essential to the carrier response of this doped spin-orbit Mott insulator. PMID:24566714

  10. Bridge-mediated excitation energy transfer pathways through protein media: a Slater determinant-based electronic coupling calculation combined with localized molecular orbitals.

    PubMed

    Kawatsu, Tsutomu; Matsuda, Kenji; Hasegawa, Jun-ya

    2011-10-01

    A computational method for calculating electronic coupling and pathway of electron transfer (ET) has been extended to that for excitation energy transfer (EET). A molecular orbital (MO)-based description has been generalized to one based on Slater determinants. This approach reduces the approximations used for the Green's function method from the perturbation of chemical-bond interactions to the perturbation of the configuration interactions. It is, therefore, reasonable to apply this method to EET, which involves the transfer of an electron-hole pair. To represent EET donor, acceptor, and bridge states, we adopted recently developed localized molecular orbitals (LMOs) for constructing locally excited determinants. The LMO approach provides a chemically meaningful interpretation of how each local excitation on the bridge contributes to the total electronic coupling of the EET. We applied the method to six model peptides and calculated their electronic couplings as well as the direct and through-peptide terms. Although the through-peptide term is usually negligibly small compared with the direct term, it can dominate the EET reaction in appropriate situations. The direct term dominates in long-range interactions because the indirect term decays in shorter distances. PMID:21861486

  11. Localization and chemical forms of cadmium in plant samples by combining analytical electron microscopy and X-ray spectromicroscopy

    NASA Astrophysics Data System (ADS)

    Isaure, Marie-Pierre; Fayard, Barbara; Sarret, Géraldine; Pairis, Sébastien; Bourguignon, Jacques

    2006-12-01

    Cadmium (Cd) is a metal of high toxicity for plants. Resolving its distribution and speciation in plants is essential for understanding the mechanisms involved in Cd tolerance, trafficking and accumulation. The model plant Arabidopsis thaliana was exposed to cadmium under controlled conditions. Elemental distributions in the roots and in the leaves were determined using scanning electron microscopy coupled with energy dispersive X-ray microanalysis (SEM-EDX), and synchrotron-based micro X-ray fluorescence (μ-XRF), which offers a better sensitivity. The chemical form(s) of cadmium was investigated using Cd L III-edge (3538 eV) micro X-ray absorption near edge structure (μ-XANES) spectroscopy. Plant μ-XANES spectra were fitted by linear combination of Cd reference spectra. Biological sample preparation and conditioning is a critical point because of possible artifacts. In this work we compared freeze-dried samples analyzed at ambient temperature and frozen hydrated samples analyzed at -170 °C. Our results suggest that in the roots Cd is localized in vascular bundles, and coordinated to S ligands. In the leaves, trichomes (epidermal hairs) represent the main compartment of Cd accumulation. In these specialized cells, μ-XANES results show that the majority of Cd is bound to O/N ligands likely provided by the cell wall, and a minor fraction could be bound to S-containing ligands. No significant difference in Cd speciation was observed between freeze-dried and frozen hydrated samples. This work illustrates the interest and the sensitivity of Cd L III-edge XANES spectroscopy, which is applied here for the first time to plant samples. Combining μ-XRF and Cd L III-edge μ-XANES spectroscopy offers promising tools to study Cd storage and trafficking mechanisms in plants and other biological samples.

  12. Electronic Structures of Uranium Compounds Studied by Soft X-ray Photoelectron Spectroscopy

    NASA Astrophysics Data System (ADS)

    Fujimori, Shin-ichi; Takeda, Yukiharu; Okane, Tetsuo; Saitoh, Yuji; Fujimori, Atsushi; Yamagami, Hiroshi; Haga, Yoshinori; Yamamoto, Etsuji; Ōnuki, Yoshichika

    2016-06-01

    The electronic structures of uranium-based compounds have been studied by photoelectron spectroscopy with soft X-ray synchrotron radiation. Angle-resolved photoelectron spectroscopy with soft X-rays has made it possible to directly observe their bulk band structures and Fermi surfaces. It has been shown that the band structures and Fermi surfaces of itinerant compounds such as UB2, UN, and UFeGa5 are quantitatively described by a band-structure calculation treating all U 5f electrons as itinerant. Furthermore, the overall electronic structures of heavy-fermion compounds such as UPd2Al3, UNi2Al3, and URu2Si2 are also explained by a band-structure calculation, although some disagreements exist, which might originate from the electron correlation effect. This suggests that the itinerant description of U 5f states is an appropriate starting point for the description of their electronic structures. The situation is similar for ferromagnetic superconductors such as UGe2, URhGe, UCoGe, and UIr, although the complications from their low-symmetry crystal structures make it more difficult to describe their detailed electronic structures. The local electronic structures of the uranium site have been probed by core-level photoelectron spectroscopy with soft X-rays. The comparisons of core-level spectra of heavy-fermion compounds with typical itinerant and localized compounds suggest that the local electronic structures of most itinerant and heavy-fermion compounds are close to the U 5f3 configuration except for UPd2Al3 and UPt3. The core-level spectrum of UPd2Al3 has similarities to those of both itinerant and localized compounds, suggesting that it is located at the boundary between the itinerant and localized states. Moreover, the spectrum of UPt3 is very close to that of the localized compound UPd3, suggesting that it is nearly localized, although there are narrow quasi-particle bands in the vicinity of EF.

  13. Stabilization of Tetravalent 4f (Ce), 5d (Hf), or 5f (Th, U) Clusters by the [α-SiW9O34](10-) Polyoxometalate.

    PubMed

    Duval, Sylvain; Béghin, Sébastien; Falaise, Clément; Trivelli, Xavier; Rabu, Pierre; Loiseau, Thierry

    2015-09-01

    The reaction of Na10[α-SiW9O34] with tetravalent metallic cations such as 4f ((NH4)2Ce(NO3)6), 5d (HfCl4), or 5f (UCl4 and Th(NO3)4) in a pH 4.7 sodium acetate buffer solution leads to the formation of four sandwich-type polyoxometalates [Ce4(μ(3)-O)2(SiW9O34)2(CH3COO)2](10-) (1), [U4(μ(3)-O)2(SiW9O34)2(CH3COO)2](10-) (2), [Th3(μ(3)-O)(μ(2)-OH)3(SiW9O34)2](13-) (3), and [Hf3(μ(2)-OH)3(SiW9O34)2](11-) (4). All four compounds consist of a polynuclear cluster fragment stabilized by two [α-SiW9O34](10-) polyanions. Compounds 1 and 2 are isostructural with a tetranuclear core (Ce4, U4), while compound 3 presents a trinuclear Th3 core bearing a μ(3)-O-centered bridge. It is an unprecedented configuration in the case of the thorium(IV) cluster. Compound 4 also possesses a trinuclear Hf3 core but with the absence of the μ(3)-O bridge. The molecules have been characterized by single-crystal X-ray diffraction, (183)W and (29)Si nuclear magnetic resonance (NMR) spectroscopy, infrared (IR) spectroscopy, thermogravimetric analysis (TGA), and scanning electron microscopy/energy-dispersive X-ray (SEM/EDX) analysis. PMID:26301948

  14. UDP-(5F)-GlcNAc acts as a slow-binding inhibitor of MshA, a retaining glycosyltransferase.

    PubMed

    Frantom, Patrick A; Coward, James K; Blanchard, John S

    2010-05-19

    Glycosyltransferase enzymes play important roles in numerous cellular pathways. Despite their participation in many therapeutically relevant pathways, there is a paucity of information on how to effectively inhibit this class of enzymes. Here we report that UDP-(5F)-GlcNAc acts as a slow-binding, competitive inhibitor of the retaining glycosyltransferase MshA from Corynebacterium glutamicum (K(i) approximately 1.6 muM). The kinetic data are consistent with a single-step inhibition mechanism whose equilibration is slow relative to catalysis. We believe that this is the first slow-onset inhibitor to be reported for the glycosyltransferase family of enzymes. The potent inhibition of the enzyme by the fluoro-substituted substrate is consistent with the involvement of an oxocarbenium transition-state structure, which has been previously proposed for this family of enzymes. Additionally, although several members of the GT-B enzyme family, including MshA, have been shown to undergo a conformational change upon UDP-GlcNAc binding, the kinetic data are inconsistent with a two-step inhibition mechanism. This suggests that there may be other conformations of the enzyme that are useful for the design of inhibitors against the large family of GT-B glycosyltransferase enzymes. PMID:20411981

  15. Aloe-Emodin Protects RIN-5F (Pancreatic β-cell) Cell from Glucotoxicity via Regulation of Pro-Inflammatory Cytokine and Downregulation of Bax and Caspase 3.

    PubMed

    Alshatwi, Ali A; Subash-Babu, P

    2016-01-01

    To determine the protective effect of aloe-emodin (AE) from high glucose induced toxicity in RIN-5F (pancreatic β-cell) cell and restoration of its function was analyzed. RIN-5F cells have been cultured in high glucose (25 mM glucose) condition, with and without AE treatment. RIN-5F cells cultured in high glucose decreased cell viability and increased ROS levels after 48 hr compared with standard medium (5.5 mM glucose). Glucotoxicity was confirmed by significantly increased ROS production, increased pro-inflammatory (IFN-γ, IL-1β,) & decreased anti-inflammatory (IL-6&IL-10) cytokine levels, increased DNA fragmentation. In addition, we found increased Bax, caspase 3, Fadd, and Fas and significantly reduced Bcl-2 expression after 48 hr. RIN-5F treated with both high glucose and AE (20 μM) decreased ROS generation and prevent RIN-5F cell from glucotoxicity. In addition, AE treated cells cultured in high glucose were transferred to standard medium, normal responsiveness to glucose was restored within 8hr and normal basal insulin release within 24 hr was achieved when compared to high glucose. PMID:26759701

  16. Aloe-Emodin Protects RIN-5F (Pancreatic β-cell) Cell from Glucotoxicity via Regulation of Pro-Inflammatory Cytokine and Downregulation of Bax and Caspase 3

    PubMed Central

    Alshatwi, Ali A; Subash-Babu, P.

    2016-01-01

    To determine the protective effect of aloe-emodin (AE) from high glucose induced toxicity in RIN-5F (pancreatic β-cell) cell and restoration of its function was analyzed. RIN-5F cells have been cultured in high glucose (25 mM glucose) condition, with and without AE treatment. RIN-5F cells cultured in high glucose decreased cell viability and increased ROS levels after 48 hr compared with standard medium (5.5 mM glucose). Glucotoxicity was confirmed by significantly increased ROS production, increased pro-inflammatory (IFN-γ, IL-1β,) & decreased anti-inflammatory (IL-6&IL-10) cytokine levels, increased DNA fragmentation. In addition, we found increased Bax, caspase 3, Fadd, and Fas and significantly reduced Bcl-2 expression after 48 hr. RIN-5F treated with both high glucose and AE (20 μM) decreased ROS generation and prevent RIN-5F cell from glucotoxicity. In addition, AE treated cells cultured in high glucose were transferred to standard medium, normal responsiveness to glucose was restored within 8hr and normal basal insulin release within 24 hr was achieved when compared to high glucose. PMID:26759701

  17. Localization, lattice distortion, charge transition levels, and magnetism of small-polaronic hole- and electron-states in wide-gap semiconductors

    NASA Astrophysics Data System (ADS)

    Lany, Stephan

    2010-03-01

    The formation of a small polaron, i.e. of a localized (electron or hole) quasi-particle state that is stabilized by a lattice distortion, is a problem in solid state physics that has eluded a quantitative description by first principles Hamiltonians for a long time. Specifically, conventional density functional theory calculations typically predict a much too delocalized state and usually fail to correctly predict the lattice distortions of localized hole-states in semiconductors and insulators. While this problem has been studied in detail for some prototypical cases like the Al impurity in SiO2, it has at the same time precluded an extensive theoretical literature on the phenomenology of systems with localized hole states, despite the potentially dramatic effect of hole localization on such timely research topics as p-type doping of oxides or that of diluted magnetic semiconductors. Indeed, many predictions for hole-introducing defects and impurities that were based on local density approximations have led to a qualitatively wrong physical picture about the lattice distortion, the energies of the hole-bearing acceptor levels in the gap, and about ferro-magnetic interactions between defects. In order to stabilize the polaronic localized states in the gap, we define a parameterized hole- (or electron-) state potential which increases the energy splitting between occupied and unoccupied orbitals, where we further require that a fundamental physical condition is satisfied, i.e., the piecewise linearity of the energy as a function of the occupation number. This requirement takes the form of a generalized Koopmans conditions, which uniquely determines the one free parameter of the hole- (electron-) state potential. Applying this method to the anion-p orbitals within the II-VI series of ZnO, ZnS, ZnSe, and ZnTe, we demonstrate electronic correlation effects remove the partial band occupation and the metallic band-structure character that is predicted by local density

  18. Superconductivity phase diagram of Se-substituted CeO0.5F0.5Bi(S1-xSex)2

    NASA Astrophysics Data System (ADS)

    Mizuguchi, Yoshikazu; Hiroi, Takafumi; Miura, Osuke

    2016-02-01

    We investigated the effects of Se substitution on the lattice constants and superconducting properties of CeO0.5F0.5Bi(S1-xSex)2. With increasing Se concentration, the a lattice constant increased, while the c lattice constant did not show any significant increase between x = 0.1 and x = 0.5. Bulk superconductivity was observed in samples with x = 0.2-0.4, and the superconducting transition temperature was the highest at x = 0.3. The obtained superconductivity phase diagram was compared to those of LaO0.5F0.5Bi(S1-xSex)2 and NdO0.5F0.5Bi(S1-xSex)2.

  19. Etching Enhancement Followed by Nitridation on Low-k SiOCH Film in Ar/C5F10O Plasma

    NASA Astrophysics Data System (ADS)

    Miyawaki, Yudai; Shibata, Emi; Kondo, Yusuke; Takeda, Keigo; Kondo, Hiroki; Ishikawa, Kenji; Okamoto, Hidekazu; Sekine, Makoto; Hori, Masaru

    2013-02-01

    The etching rates of low-dielectric-constant (low-k), porous SiOCH (p-SiOCH) films were increased by nitrogen-added Ar/C5F10O plasma etching in dual-frequency (60 MHz/2 MHz)-excited parallel plate capacitively coupled plasma. Previously, perfluoropropyl vinyl ether [C5F10O] provided a very high density of CF3+ ions [Nagai et al.: Jpn. J. Appl. Phys. 45 (2006) 7100]. Surface nitridation on the p-SiOCH surface exposed to Ar/N2 plasma led to the etching of larger amounts of p-SiOCH in Ar/C5F10O plasma, which depended on the formation of bonds such as =C(sp2)=N(sp2)- and -C(sp)≡N(sp).

  20. Photophysical properties of ESIPT inspired fluorescent 2-(2-hydroxyphenyl)-6-methylimidazo[4,5-f]isoindole-5,7(1H,6H)-dione and its derivative: experimental and DFT based approach.

    PubMed

    Deshmukh, Mininath S; Sekar, Nagaiyan

    2015-01-25

    The excited-state intramolecular proton transfer chromophores 2-(2-hydroxyphenyl)-6-methylimidazo[4,5-f]isoindole-5,7(1H,6H)-dione and 2-(4-(diethylamino)-2-hydroxyphenyl)-6-methylimidazo[4,5-f]isoindole-5,7(1H,6H)-dione are synthesized from 4,5-diamino-N-methylphthalimide. The photophysical behavior of the synthesized chromophores was studied using UV-visible and fluorescence spectroscopy in the polar and non-polar solvents. The synthesized o-hydroxyphenyl benzimidazole derivatives are fluorescent and very sensitive to the solvent polarity. These dyes are thermally stable up to 317 °C. Density Functional Theory computations have been used to understand the structural, molecular, electronic and photophysical properties of the chromophores. The experimental absorption and emission wavelengths are in good agreement with the computed vertical excitation and theoretical emission obtained by Density Functional Theory and Time Dependant Density Functional Theory. PMID:25108369